FMO DATABASE

FMODB ID: 87QYY

Calculation Name: 4J87-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J87

Chain ID: A

ChEMBL ID:

UniProt ID: Q96WV5

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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5121538.402941
FMO2-HF: Nuclear repulsion	4992470.829853
FMO2-HF: Total energy	-129067.573088
FMO2-MP2: Total energy	-129438.767761

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:1:MET)

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

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.
-36.5	-22.692	24.242	-14.72	-23.331	-0.153

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.911

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	3	MET	0	-0.001	0.002	2.795	0.537	3.057	0.382	-1.311	-1.592	-0.008
259	A	270	LEU	0	-0.040	-0.023	3.436	-1.920	-1.268	0.155	-0.135	-0.672	-0.001
261	A	272	LEU	0	-0.001	-0.003	4.772	-2.842	-2.754	-0.001	-0.003	-0.084	0.000
271	A	282	VAL	0	0.028	0.009	2.074	1.598	0.239	4.255	-0.517	-2.379	-0.003
272	A	283	TRP	0	-0.006	-0.012	4.594	-2.610	-2.540	-0.001	-0.011	-0.057	0.000
280	A	291	VAL	0	-0.006	0.000	2.809	-1.230	-0.403	0.188	-0.171	-0.844	-0.001
281	A	292	GLN	0	0.009	0.005	1.931	-41.854	-40.235	7.900	-4.165	-5.355	-0.050
282	A	293	THR	0	-0.062	-0.033	4.118	9.888	10.110	0.000	-0.030	-0.192	0.000
283	A	294	PHE	0	0.035	0.028	2.677	-3.224	-2.195	0.348	-0.304	-1.074	0.001
315	A	326	LEU	0	-0.049	-0.034	2.249	-2.468	-2.226	3.597	-0.709	-3.130	0.002
316	A	327	GLU	-2	-1.754	-1.872	2.273	-137.836	-129.938	7.419	-7.364	-7.952	-0.093
4	A	4	LEU	0	-0.020	-0.008	5.439	3.344	3.344	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.017	-0.012	8.358	1.002	1.002	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.834	0.926	10.944	23.099	23.099	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.050	0.031	14.273	0.922	0.922	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.836	-0.914	15.411	-19.220	-19.220	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.021	0.008	17.737	0.765	0.765	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.859	0.928	19.063	13.788	13.788	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.016	-0.026	22.570	0.405	0.405	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.023	0.007	24.367	-0.238	-0.238	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.830	0.923	22.376	11.280	11.280	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.010	0.016	20.096	0.489	0.489	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.762	0.886	21.148	11.886	11.886	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.081	0.052	19.337	-0.294	-0.294	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.025	-0.024	16.929	0.154	0.154	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	0.005	18.454	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.023	0.008	13.484	0.348	0.348	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.033	0.037	19.198	0.078	0.078	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.000	-0.004	20.865	-0.547	-0.547	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.039	-0.026	21.841	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.004	0.008	23.726	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.006	0.011	21.101	-0.531	-0.531	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.004	-0.019	21.821	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.028	-0.018	17.709	-0.421	-0.421	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.008	0.016	21.128	0.422	0.422	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.032	-0.028	20.416	-0.454	-0.454	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.013	0.001	22.622	0.364	0.364	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.018	0.013	23.609	-0.460	-0.460	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.062	0.012	26.037	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.006	-0.022	27.712	0.169	0.169	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.069	0.050	30.046	0.259	0.259	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.792	0.912	29.836	8.518	8.518	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.001	-0.002	26.609	-0.340	-0.340	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.019	0.029	24.078	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.006	0.009	25.248	-0.223	-0.223	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.017	-0.006	22.095	0.246	0.246	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.755	-0.878	22.990	-12.396	-12.396	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.059	-0.035	17.067	-0.543	-0.543	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.873	0.925	17.300	13.984	13.984	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.005	-0.008	20.735	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.005	0.014	22.125	0.083	0.083	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.003	0.003	22.951	0.120	0.120	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.033	-0.015	25.777	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.018	-0.017	26.471	0.306	0.306	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.807	-0.906	28.917	-8.458	-8.458	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.873	0.933	29.201	8.676	8.676	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.003	0.017	29.237	0.251	0.251	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.839	-0.941	31.944	-8.466	-8.466	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.011	0.006	34.592	0.192	0.192	0.000	0.000	0.000	0.000
52	A	52	HIS	1	0.724	0.843	31.351	8.728	8.728	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.884	-0.919	34.631	-7.676	-7.676	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.032	0.011	33.460	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.079	-0.039	27.875	-0.109	-0.109	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.004	0.017	26.910	0.203	0.203	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.740	0.834	24.462	9.617	9.617	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.046	0.032	23.262	-0.457	-0.457	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.009	-0.021	21.992	0.379	0.379	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.012	0.010	22.594	-0.487	-0.487	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.024	0.003	22.890	0.510	0.510	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.068	0.052	25.247	-0.225	-0.225	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.010	-0.012	24.333	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.003	-0.011	25.919	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.037	0.030	29.265	0.250	0.250	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.027	-0.011	30.347	-0.251	-0.251	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.025	-0.031	30.802	0.160	0.160	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.014	-0.007	27.369	-0.365	-0.365	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.009	0.007	27.448	0.358	0.358	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.051	0.003	27.466	-0.279	-0.279	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.014	27.948	0.365	0.365	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.025	-0.001	28.308	-0.373	-0.373	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.712	-0.826	30.083	-9.316	-9.316	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.744	-0.837	32.559	-8.037	-8.037	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.010	0.009	34.318	0.246	0.246	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.860	0.936	35.186	7.648	7.648	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.004	-0.008	31.098	-0.326	-0.326	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.001	0.025	32.661	0.334	0.334	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.026	0.014	32.122	-0.323	-0.323	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.042	0.011	31.613	0.316	0.316	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.043	0.025	33.065	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.031	0.023	29.063	0.058	0.058	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.949	0.978	32.301	8.345	8.345	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.018	-0.026	35.012	0.115	0.115	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.812	0.904	30.794	9.128	9.128	0.000	0.000	0.000	0.000
86	A	86	LYS	1	1.006	1.016	35.766	7.114	7.114	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.002	0.010	35.667	-0.164	-0.164	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.075	-0.044	36.546	0.202	0.202	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.006	-0.022	36.879	0.230	0.230	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.009	-0.005	36.960	-0.187	-0.187	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.041	-0.004	34.522	0.192	0.192	0.000	0.000	0.000	0.000
92	A	92	CYS	0	0.003	-0.008	36.490	-0.219	-0.219	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.077	0.031	38.809	0.077	0.077	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.702	0.840	32.002	8.387	8.387	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.010	-0.019	36.554	0.107	0.107	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.786	-0.897	34.590	-8.082	-8.082	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.054	-0.022	30.471	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.045	-0.001	28.629	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.706	0.825	25.338	9.780	9.780	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.024	-0.009	21.950	-0.370	-0.370	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.057	-0.017	24.854	0.417	0.417	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.022	-0.001	22.297	-0.254	-0.254	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.013	-0.013	25.461	0.407	0.407	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.056	0.055	25.885	-0.319	-0.319	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.039	-0.028	24.957	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.961	-0.975	27.069	-8.644	-8.644	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.008	-0.022	30.602	0.265	0.265	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.022	31.991	-0.201	-0.201	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.058	-0.060	31.626	0.051	0.051	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.051	-0.026	29.788	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.025	0.031	25.710	0.267	0.267	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.020	-0.014	28.203	-0.165	-0.165	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.036	0.018	26.263	0.184	0.184	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.006	-0.016	28.897	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.683	-0.808	29.663	-9.489	-9.489	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.742	-0.815	32.035	-7.921	-7.921	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.008	-0.003	32.600	0.228	0.228	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.074	-0.051	33.432	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.015	-0.022	28.611	-0.281	-0.281	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.864	0.936	31.665	7.644	7.644	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.033	0.016	31.583	-0.283	-0.283	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.006	-0.011	32.794	0.361	0.361	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.022	0.020	34.496	-0.178	-0.178	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.017	-0.003	32.364	0.252	0.252	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.028	-0.016	36.404	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.016	-0.014	39.267	0.161	0.161	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.907	0.958	39.155	7.060	7.060	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.057	0.042	40.213	0.043	0.043	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.059	-0.020	36.812	-0.193	-0.193	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.024	-0.018	35.675	0.176	0.176	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.028	0.011	35.936	0.094	0.094	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.000	-0.009	36.186	-0.163	-0.163	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.008	0.015	31.537	0.136	0.136	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.024	-0.004	34.319	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.063	0.021	35.671	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.070	-0.023	27.729	-0.208	-0.208	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.018	-0.014	32.823	0.189	0.189	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.034	0.015	31.049	0.148	0.148	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.011	0.003	29.238	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.020	0.001	26.887	-0.267	-0.267	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.011	0.013	23.459	0.121	0.121	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.041	-0.030	20.146	-0.291	-0.291	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.031	0.006	23.128	0.271	0.271	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.030	-0.011	21.126	-0.144	-0.144	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.063	0.019	23.133	0.253	0.253	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.048	0.035	22.618	-0.434	-0.434	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.024	-0.017	20.088	0.273	0.273	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.057	-0.038	23.104	0.132	0.132	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.911	-0.937	25.993	-9.452	-9.452	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.808	-0.894	27.934	-8.542	-8.542	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.028	-0.027	26.428	0.143	0.143	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.026	-0.016	25.945	-0.183	-0.183	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.021	0.000	20.955	0.107	0.107	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.034	-0.022	24.247	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.005	0.006	21.925	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.042	0.015	24.035	0.193	0.193	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.017	0.009	25.759	-0.266	-0.266	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.744	-0.845	28.037	-9.067	-9.067	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.018	-0.003	26.565	0.078	0.078	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.068	-0.046	26.242	-0.274	-0.274	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.020	-0.017	21.680	-0.287	-0.287	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.884	0.953	25.062	9.021	9.021	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.004	-0.002	24.977	-0.326	-0.326	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.036	-0.033	27.493	0.452	0.452	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.848	-0.901	29.660	-8.500	-8.500	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.010	-0.011	29.628	0.181	0.181	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.000	-0.016	33.610	0.178	0.178	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.024	0.014	35.483	0.142	0.142	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.017	-0.017	34.535	0.140	0.140	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.894	0.949	33.760	8.284	8.284	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.012	0.001	36.773	0.120	0.120	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.858	0.914	40.120	6.864	6.864	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.019	0.007	38.458	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.009	0.009	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.004	0.011	40.549	0.077	0.077	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.030	-0.001	44.145	0.040	0.040	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.011	-0.005	46.736	0.084	0.084	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.022	-0.008	49.867	0.019	0.019	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.054	-0.039	50.052	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.006	-0.006	54.927	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.950	0.967	57.199	5.046	5.046	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.893	-0.954	58.444	-4.881	-4.881	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.884	-0.902	59.746	-4.804	-4.804	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.084	-0.049	54.258	-0.139	-0.139	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.942	0.971	52.090	5.620	5.620	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.011	-0.001	55.491	-0.064	-0.064	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.069	-0.033	51.856	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	188	ALA	-1	-0.923	-0.949	50.150	-5.832	-5.832	0.000	0.000	0.000	0.000
189	A	200	ALA	0	0.014	-0.011	40.549	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.840	-0.904	38.976	-6.963	-6.963	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.006	-0.016	34.314	-0.190	-0.190	0.000	0.000	0.000	0.000
192	A	203	ILE	0	-0.018	0.007	34.876	0.147	0.147	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.010	0.002	31.649	-0.230	-0.230	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.872	0.950	29.855	8.852	8.852	0.000	0.000	0.000	0.000
195	A	206	PHE	0	-0.019	-0.031	27.690	0.012	0.012	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.027	0.017	29.434	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	208	LEU	0	-0.057	-0.021	23.595	0.003	0.003	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.874	-0.942	26.174	-9.105	-9.105	0.000	0.000	0.000	0.000
199	A	210	GLY	0	0.045	0.004	25.184	-0.134	-0.134	0.000	0.000	0.000	0.000
200	A	211	HIS	1	0.732	0.853	19.060	12.469	12.469	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.775	-0.854	24.328	-10.897	-10.897	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.789	0.869	24.156	11.775	11.775	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.031	0.022	25.508	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.045	-0.020	21.043	-0.549	-0.549	0.000	0.000	0.000	0.000
205	A	216	ASN	0	-0.054	-0.048	19.512	0.690	0.690	0.000	0.000	0.000	0.000
206	A	217	TRP	0	0.029	-0.017	15.934	0.190	0.190	0.000	0.000	0.000	0.000
207	A	218	CYS	0	0.004	0.004	18.379	0.070	0.070	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.025	0.002	15.332	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	220	PHE	0	0.081	0.031	17.457	0.020	0.020	0.000	0.000	0.000	0.000
210	A	221	HIS	0	0.029	0.014	13.157	0.073	0.073	0.000	0.000	0.000	0.000
211	A	222	PRO	0	-0.021	-0.015	14.496	0.591	0.591	0.000	0.000	0.000	0.000
212	A	223	THR	0	-0.004	-0.010	17.335	0.345	0.345	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.024	0.026	15.857	0.380	0.380	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.004	0.015	19.438	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.051	-0.036	15.775	0.080	0.080	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.021	0.003	18.496	0.078	0.078	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.028	-0.003	11.889	-0.367	-0.367	0.000	0.000	0.000	0.000
218	A	229	SER	0	0.068	0.023	16.352	0.446	0.446	0.000	0.000	0.000	0.000
219	A	230	ALA	0	-0.013	0.006	15.147	-0.395	-0.395	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.071	0.024	17.239	0.602	0.602	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.828	-0.899	19.546	-12.400	-12.400	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.813	-0.897	20.678	-12.838	-12.838	0.000	0.000	0.000	0.000
223	A	234	ARG	1	0.873	0.942	18.344	13.203	13.203	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.066	-0.019	16.970	-1.072	-1.072	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.008	-0.013	12.348	0.294	0.294	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.786	0.894	15.273	12.117	12.117	0.000	0.000	0.000	0.000
227	A	238	LEU	0	0.014	0.005	14.572	-0.158	-0.158	0.000	0.000	0.000	0.000
228	A	239	TRP	0	0.021	0.001	16.969	0.632	0.632	0.000	0.000	0.000	0.000
229	A	240	ARG	1	0.945	0.983	19.572	12.478	12.478	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.006	0.009	22.126	0.402	0.402	0.000	0.000	0.000	0.000
231	A	242	THR	0	-0.005	-0.009	25.061	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	243	ALA	0	0.083	0.035	27.981	0.061	0.061	0.000	0.000	0.000	0.000
233	A	244	SER	0	0.002	0.000	31.234	0.088	0.088	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.949	0.979	30.022	8.830	8.830	0.000	0.000	0.000	0.000
235	A	246	ALA	0	0.047	0.023	25.711	-0.233	-0.233	0.000	0.000	0.000	0.000
236	A	247	TRP	0	-0.019	-0.005	24.321	0.371	0.371	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.768	-0.872	21.249	-12.848	-12.848	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.101	-0.052	18.803	0.238	0.238	0.000	0.000	0.000	0.000
239	A	250	ASP	-1	-0.738	-0.851	16.771	-15.948	-15.948	0.000	0.000	0.000	0.000
240	A	251	THR	0	-0.071	-0.045	17.000	0.348	0.348	0.000	0.000	0.000	0.000
241	A	252	CYS	0	-0.007	0.021	10.744	-0.196	-0.196	0.000	0.000	0.000	0.000
242	A	253	ARG	1	0.963	0.977	13.908	15.133	15.133	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.067	0.017	13.470	-1.052	-1.052	0.000	0.000	0.000	0.000
244	A	255	HIS	0	-0.035	-0.001	11.550	-1.118	-1.118	0.000	0.000	0.000	0.000
245	A	256	PHE	0	-0.014	-0.016	14.964	0.674	0.674	0.000	0.000	0.000	0.000
246	A	257	ASN	0	-0.043	-0.036	17.865	1.153	1.153	0.000	0.000	0.000	0.000
247	A	258	ASN	0	0.048	0.026	18.304	-0.498	-0.498	0.000	0.000	0.000	0.000
248	A	259	VAL	0	-0.062	-0.006	13.791	-0.723	-0.723	0.000	0.000	0.000	0.000
249	A	260	SER	0	-0.022	-0.025	15.962	0.454	0.454	0.000	0.000	0.000	0.000
250	A	261	CYS	0	-0.029	0.012	14.017	0.409	0.409	0.000	0.000	0.000	0.000
251	A	262	CYS	0	-0.012	-0.009	11.574	-0.791	-0.791	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.024	0.006	8.908	0.986	0.986	0.000	0.000	0.000	0.000
253	A	264	PHE	0	0.043	0.023	9.671	-1.381	-1.381	0.000	0.000	0.000	0.000
254	A	265	HIS	0	0.003	-0.001	5.229	1.532	1.532	0.000	0.000	0.000	0.000
255	A	266	PRO	0	-0.013	-0.007	8.808	0.493	0.493	0.000	0.000	0.000	0.000
256	A	267	HIS	0	-0.075	-0.048	10.589	1.778	1.778	0.000	0.000	0.000	0.000
257	A	268	GLN	0	0.024	0.012	6.422	-0.415	-0.415	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.849	-0.908	9.113	-18.956	-18.956	0.000	0.000	0.000	0.000
260	A	271	ILE	0	-0.003	0.006	6.951	2.047	2.047	0.000	0.000	0.000	0.000
262	A	273	SER	0	-0.002	-0.020	7.059	1.704	1.704	0.000	0.000	0.000	0.000
263	A	274	ALA	0	0.008	0.006	9.151	-1.763	-1.763	0.000	0.000	0.000	0.000
264	A	275	SER	0	0.020	0.001	11.888	1.064	1.064	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.802	-0.908	15.058	-12.986	-12.986	0.000	0.000	0.000	0.000
266	A	277	ASP	-1	-0.765	-0.833	14.431	-19.221	-19.221	0.000	0.000	0.000	0.000
267	A	278	LYS	1	0.848	0.923	15.512	14.242	14.242	0.000	0.000	0.000	0.000
268	A	279	THR	0	-0.074	-0.069	10.512	-1.377	-1.377	0.000	0.000	0.000	0.000
269	A	280	ILE	0	0.018	0.014	6.424	1.429	1.429	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.785	0.880	6.588	20.395	20.395	0.000	0.000	0.000	0.000
273	A	284	ASP	-1	-0.790	-0.887	6.866	-24.879	-24.879	0.000	0.000	0.000	0.000
274	A	285	LEU	0	-0.008	-0.008	8.867	1.726	1.726	0.000	0.000	0.000	0.000
275	A	286	ASN	0	-0.023	-0.010	11.262	2.372	2.372	0.000	0.000	0.000	0.000
276	A	287	ARG	1	0.903	0.945	11.987	23.300	23.300	0.000	0.000	0.000	0.000
277	A	288	ARG	1	0.809	0.882	11.587	17.549	17.549	0.000	0.000	0.000	0.000
278	A	289	THR	0	-0.006	0.002	10.067	0.166	0.166	0.000	0.000	0.000	0.000
279	A	290	ALA	0	-0.024	-0.020	7.837	-0.957	-0.957	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.961	0.973	8.011	23.958	23.958	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.773	0.873	11.798	18.046	18.046	0.000	0.000	0.000	0.000
286	A	297	ALA	0	0.030	0.014	14.786	0.356	0.356	0.000	0.000	0.000	0.000
287	A	298	ASN	0	0.020	-0.010	18.171	0.513	0.513	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.752	-0.830	16.998	-14.694	-14.694	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.873	0.925	16.672	11.706	11.706	0.000	0.000	0.000	0.000
290	A	301	PHE	0	0.006	-0.003	11.788	0.240	0.240	0.000	0.000	0.000	0.000
291	A	302	TRP	0	-0.044	-0.026	15.822	0.447	0.447	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.070	0.029	15.875	0.322	0.322	0.000	0.000	0.000	0.000
293	A	304	ILE	0	-0.045	-0.030	9.343	-0.606	-0.606	0.000	0.000	0.000	0.000
294	A	305	THR	0	0.009	0.004	12.457	0.604	0.604	0.000	0.000	0.000	0.000
295	A	306	VAL	0	0.046	0.012	10.469	-1.355	-1.355	0.000	0.000	0.000	0.000
296	A	307	HIS	0	-0.006	0.014	12.313	0.649	0.649	0.000	0.000	0.000	0.000
297	A	308	PRO	0	0.006	0.005	14.691	-0.326	-0.326	0.000	0.000	0.000	0.000
298	A	309	LYS	1	0.936	0.961	16.911	14.025	14.025	0.000	0.000	0.000	0.000
299	A	310	LEU	0	0.000	-0.002	14.443	-0.461	-0.461	0.000	0.000	0.000	0.000
300	A	311	ASN	0	0.065	0.039	9.021	0.287	0.287	0.000	0.000	0.000	0.000
301	A	312	LEU	0	-0.075	-0.040	10.456	-1.210	-1.210	0.000	0.000	0.000	0.000
302	A	313	PHE	0	0.051	0.023	6.943	0.777	0.777	0.000	0.000	0.000	0.000
303	A	314	ALA	0	-0.001	-0.003	10.497	0.166	0.166	0.000	0.000	0.000	0.000
304	A	315	ALA	0	0.003	0.005	11.552	-0.102	-0.102	0.000	0.000	0.000	0.000
305	A	316	ALA	0	0.025	0.022	13.617	0.424	0.424	0.000	0.000	0.000	0.000
306	A	317	HIS	0	0.022	0.002	15.395	-0.142	-0.142	0.000	0.000	0.000	0.000
307	A	318	ASP	-1	-0.750	-0.870	17.942	-12.187	-12.187	0.000	0.000	0.000	0.000
308	A	319	SER	0	-0.048	-0.034	20.058	0.839	0.839	0.000	0.000	0.000	0.000
309	A	320	GLY	0	0.022	0.032	20.712	0.039	0.039	0.000	0.000	0.000	0.000
310	A	321	VAL	0	-0.003	-0.014	17.139	-0.260	-0.260	0.000	0.000	0.000	0.000
311	A	322	MET	0	-0.027	0.010	10.313	0.242	0.242	0.000	0.000	0.000	0.000
312	A	323	VAL	0	0.023	0.011	12.893	-0.081	-0.081	0.000	0.000	0.000	0.000
313	A	324	PHE	0	0.006	-0.007	6.189	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	325	LYS	1	0.979	0.992	7.735	23.396	23.396	0.000	0.000	0.000	0.000

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