FMO DATABASE

FMODB ID: 2MZQR

Calculation Name: 6JQW-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6JQW

Chain ID: A

ChEMBL ID:

UniProt ID: P0CT50

Base Structure: X-ray

Registration Date: 2025-10-06

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	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6069795.194398
FMO2-HF: Nuclear repulsion	5928765.810092
FMO2-HF: Total energy	-141029.384306
FMO2-MP2: Total energy	-141441.059746

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:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
-143.576	-141.682	0.74	-1.296	-1.34	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.893

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	1	MET	0	-0.038	0.018	3.368	-10.615	-9.350	0.012	-0.842	-0.436	-0.004
315	A	313	ASP	-1	-0.911	-0.962	4.715	-41.955	-41.940	-0.001	-0.004	-0.010	0.000
317	A	315	ALA	0	0.019	0.025	2.654	0.011	0.182	0.400	-0.155	-0.417	-0.004
318	A	316	LYS	1	0.935	0.961	4.262	35.098	35.223	-0.001	-0.034	-0.091	0.000
319	A	317	ALA	0	0.001	-0.002	5.290	3.590	3.560	-0.001	-0.004	0.035	0.000
321	A	319	MET	0	-0.042	-0.025	2.619	1.667	2.015	0.331	-0.257	-0.421	-0.002
4	A	2	ARG	1	0.778	0.882	6.128	29.710	29.710	0.000	0.000	0.000	0.000
5	A	3	GLY	0	0.043	0.016	9.591	0.019	0.019	0.000	0.000	0.000	0.000
6	A	4	LYS	1	0.772	0.867	8.931	34.588	34.588	0.000	0.000	0.000	0.000
7	A	5	VAL	0	0.005	-0.005	13.044	1.350	1.350	0.000	0.000	0.000	0.000
8	A	6	SER	0	-0.059	-0.051	16.368	-0.834	-0.834	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.052	-0.032	18.537	0.632	0.632	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.710	-0.801	21.949	-12.266	-12.266	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.683	-0.783	20.861	-15.280	-15.280	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.048	0.022	24.494	0.421	0.421	0.000	0.000	0.000	0.000
13	A	11	PHE	0	0.001	-0.001	28.132	-0.183	-0.183	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.708	-0.811	30.952	-8.486	-8.486	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.012	-0.003	34.767	-0.107	-0.107	0.000	0.000	0.000	0.000
16	A	14	PRO	0	0.008	0.003	35.823	0.205	0.205	0.000	0.000	0.000	0.000
17	A	15	LYS	1	0.789	0.883	38.176	7.518	7.518	0.000	0.000	0.000	0.000
18	A	16	PHE	0	0.009	-0.003	40.047	0.267	0.267	0.000	0.000	0.000	0.000
19	A	17	ALA	0	0.072	0.050	38.034	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.034	-0.011	39.015	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.043	0.017	39.898	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.024	-0.018	35.113	-0.114	-0.114	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.924	0.950	36.287	7.546	7.546	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.908	-0.954	38.240	-7.782	-7.782	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.912	0.973	34.088	8.468	8.468	0.000	0.000	0.000	0.000
26	A	24	ALA	0	0.016	0.003	33.820	-0.259	-0.259	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.862	-0.908	34.867	-8.441	-8.441	0.000	0.000	0.000	0.000
28	A	26	LEU	0	-0.093	-0.026	35.587	0.050	0.050	0.000	0.000	0.000	0.000
29	A	27	TYR	0	-0.002	-0.010	30.579	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	28	ILE	0	-0.025	0.017	29.105	-0.403	-0.403	0.000	0.000	0.000	0.000
31	A	29	ALA	0	0.034	0.021	30.006	0.375	0.375	0.000	0.000	0.000	0.000
32	A	30	PRO	0	0.035	-0.006	31.559	-0.197	-0.197	0.000	0.000	0.000	0.000
33	A	31	ASN	0	-0.004	-0.011	29.733	0.250	0.250	0.000	0.000	0.000	0.000
34	A	32	ASN	0	0.023	0.023	25.980	-0.434	-0.434	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.744	0.849	29.132	8.876	8.876	0.000	0.000	0.000	0.000
36	A	34	ASP	-1	-0.870	-0.935	31.616	-9.547	-9.547	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.746	0.851	20.644	14.384	14.384	0.000	0.000	0.000	0.000
38	A	36	TYR	0	0.012	-0.001	28.451	0.008	0.008	0.000	0.000	0.000	0.000
39	A	37	PHE	0	0.005	-0.019	29.701	0.068	0.068	0.000	0.000	0.000	0.000
40	A	38	GLU	-1	-0.835	-0.906	27.446	-11.580	-11.580	0.000	0.000	0.000	0.000
41	A	39	GLU	-1	-0.773	-0.888	23.778	-13.656	-13.656	0.000	0.000	0.000	0.000
42	A	40	ILE	0	-0.081	-0.021	27.986	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.004	-0.010	30.520	0.276	0.276	0.000	0.000	0.000	0.000
44	A	42	ASN	0	-0.052	-0.017	29.523	0.363	0.363	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.056	0.031	27.501	-0.551	-0.551	0.000	0.000	0.000	0.000
46	A	44	CYS	0	-0.096	-0.055	26.291	-0.675	-0.675	0.000	0.000	0.000	0.000
47	A	45	GLY	0	0.058	0.042	27.404	0.061	0.061	0.000	0.000	0.000	0.000
48	A	46	ASN	0	-0.027	-0.029	23.271	-0.665	-0.665	0.000	0.000	0.000	0.000
49	A	47	ARG	1	0.814	0.885	22.103	11.953	11.953	0.000	0.000	0.000	0.000
50	A	48	LEU	0	0.005	0.024	20.894	-0.922	-0.922	0.000	0.000	0.000	0.000
51	A	49	GLU	-1	-0.848	-0.927	20.124	-15.112	-15.112	0.000	0.000	0.000	0.000
52	A	50	LEU	0	-0.057	-0.032	17.978	-1.181	-1.181	0.000	0.000	0.000	0.000
53	A	51	SER	0	0.026	0.005	16.324	-1.581	-1.581	0.000	0.000	0.000	0.000
54	A	52	ASN	0	-0.004	-0.006	15.487	-1.807	-1.807	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.899	0.966	14.501	17.319	17.319	0.000	0.000	0.000	0.000
56	A	54	HIS	0	-0.007	-0.022	11.990	-0.284	-0.284	0.000	0.000	0.000	0.000
57	A	55	GLY	0	0.022	0.019	10.935	-2.362	-2.362	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.034	-0.012	12.023	-1.399	-1.399	0.000	0.000	0.000	0.000
59	A	57	GLY	0	-0.042	-0.015	14.778	0.671	0.671	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.022	-0.024	16.017	1.206	1.206	0.000	0.000	0.000	0.000
61	A	59	THR	0	0.014	0.012	18.914	-0.717	-0.717	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.040	-0.013	21.443	0.533	0.533	0.000	0.000	0.000	0.000
63	A	61	TYR	0	0.000	-0.024	24.217	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	62	SER	0	-0.028	-0.014	26.912	0.331	0.331	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.018	0.016	29.529	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	64	TYR	0	-0.027	-0.054	31.327	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	65	SER	0	-0.011	-0.009	32.278	0.392	0.392	0.000	0.000	0.000	0.000
68	A	66	PRO	0	-0.004	-0.023	33.973	0.000	0.000	0.000	0.000	0.000	0.000
69	A	67	GLY	0	0.050	0.024	36.637	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	68	PRO	0	0.010	-0.010	37.072	0.222	0.222	0.000	0.000	0.000	0.000
71	A	69	GLN	0	0.046	0.036	37.124	0.001	0.001	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.034	0.004	40.048	0.172	0.172	0.000	0.000	0.000	0.000
73	A	71	TRP	0	-0.055	-0.019	41.498	0.231	0.231	0.000	0.000	0.000	0.000
74	A	72	THR	0	-0.031	-0.040	44.356	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.842	-0.897	47.398	-6.280	-6.280	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.806	0.883	47.787	6.539	6.539	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.009	-0.005	47.621	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	76	GLU	-1	-0.889	-0.940	47.842	-6.613	-6.613	0.000	0.000	0.000	0.000
79	A	77	CYS	0	-0.106	-0.016	42.942	-0.208	-0.208	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.860	-0.937	43.258	-6.996	-6.996	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-1.018	-1.000	44.323	-6.888	-6.888	0.000	0.000	0.000	0.000
82	A	80	TYR	0	0.005	-0.035	38.040	-0.179	-0.179	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.009	0.009	39.440	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	82	ARG	1	0.943	0.985	39.187	6.950	6.950	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.787	-0.881	40.144	-7.642	-7.642	0.000	0.000	0.000	0.000
86	A	84	CYS	0	-0.091	-0.041	35.945	-0.232	-0.232	0.000	0.000	0.000	0.000
87	A	85	ASN	0	0.006	-0.018	35.464	-0.595	-0.595	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.790	-0.894	35.954	-8.289	-8.289	0.000	0.000	0.000	0.000
89	A	87	TYR	0	-0.041	-0.019	33.685	-0.136	-0.136	0.000	0.000	0.000	0.000
90	A	88	ILE	0	-0.012	0.001	29.528	-0.203	-0.203	0.000	0.000	0.000	0.000
91	A	89	SER	0	0.026	0.007	31.991	-0.410	-0.410	0.000	0.000	0.000	0.000
92	A	90	GLY	0	0.004	0.004	33.297	-0.132	-0.132	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.884	-0.935	30.626	-10.089	-10.089	0.000	0.000	0.000	0.000
94	A	92	ILE	0	0.018	-0.004	27.979	-0.341	-0.341	0.000	0.000	0.000	0.000
95	A	93	ALA	0	-0.022	0.010	28.865	-0.287	-0.287	0.000	0.000	0.000	0.000
96	A	94	ASN	0	-0.044	-0.015	30.080	0.168	0.168	0.000	0.000	0.000	0.000
97	A	95	HIS	1	0.845	0.905	24.986	11.753	11.753	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.969	0.978	25.058	9.863	9.863	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.840	-0.897	22.213	-14.502	-14.502	0.000	0.000	0.000	0.000
100	A	98	ARG	1	0.806	0.870	19.468	14.802	14.802	0.000	0.000	0.000	0.000
101	A	99	MET	0	-0.038	0.013	21.510	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.046	0.032	24.243	0.314	0.314	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.007	-0.005	26.311	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	102	PHE	0	-0.050	-0.018	25.042	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	103	ALA	0	0.014	-0.002	30.082	0.131	0.131	0.000	0.000	0.000	0.000
106	A	104	ALA	0	0.019	0.013	33.890	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	105	LEU	0	0.006	0.004	35.594	0.242	0.242	0.000	0.000	0.000	0.000
108	A	106	SER	0	0.035	0.003	38.498	0.036	0.036	0.000	0.000	0.000	0.000
109	A	107	MET	0	-0.049	-0.015	38.480	0.015	0.015	0.000	0.000	0.000	0.000
110	A	108	HIS	0	-0.010	-0.023	42.064	0.160	0.160	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.839	-0.911	45.145	-6.529	-6.529	0.000	0.000	0.000	0.000
112	A	110	PRO	0	0.046	0.032	44.033	-0.140	-0.140	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.824	0.920	44.114	6.502	6.502	0.000	0.000	0.000	0.000
114	A	112	GLN	0	0.014	-0.005	44.008	-0.183	-0.183	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.046	0.028	40.651	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	114	SER	0	0.013	-0.021	40.476	-0.274	-0.274	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.845	-0.901	41.369	-6.955	-6.955	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.731	-0.826	39.354	-8.149	-8.149	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.019	0.015	34.363	-0.218	-0.218	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.019	-0.028	37.226	-0.233	-0.233	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.741	0.835	38.901	7.895	7.895	0.000	0.000	0.000	0.000
122	A	120	CYS	0	-0.024	-0.012	34.954	-0.163	-0.163	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.030	-0.008	33.307	-0.207	-0.207	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.863	0.927	34.816	8.697	8.697	0.000	0.000	0.000	0.000
125	A	123	GLU	-1	-0.961	-0.974	37.595	-7.667	-7.667	0.000	0.000	0.000	0.000
126	A	124	LEU	0	-0.061	-0.024	35.164	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	125	GLY	0	-0.027	0.006	32.296	-0.275	-0.275	0.000	0.000	0.000	0.000
128	A	126	PHE	0	-0.074	-0.049	30.490	-0.436	-0.436	0.000	0.000	0.000	0.000
129	A	127	LEU	0	-0.002	-0.014	24.917	0.082	0.082	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.045	0.008	28.501	-0.248	-0.248	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.021	0.007	30.705	0.176	0.176	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.056	-0.028	27.895	-0.404	-0.404	0.000	0.000	0.000	0.000
133	A	131	VAL	0	-0.023	0.002	31.511	0.274	0.274	0.000	0.000	0.000	0.000
134	A	132	ASN	0	-0.075	-0.044	32.617	-0.524	-0.524	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.816	-0.914	34.315	-8.658	-8.658	0.000	0.000	0.000	0.000
136	A	134	VAL	0	0.005	0.026	36.104	0.085	0.085	0.000	0.000	0.000	0.000
137	A	135	GLN	0	0.013	0.016	39.968	-0.159	-0.159	0.000	0.000	0.000	0.000
138	A	136	HIS	1	0.787	0.879	40.507	7.914	7.914	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.060	0.017	44.677	0.022	0.022	0.000	0.000	0.000	0.000
140	A	138	GLY	0	0.014	0.017	48.349	0.041	0.041	0.000	0.000	0.000	0.000
141	A	139	PRO	0	0.029	0.005	50.221	-0.102	-0.102	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.863	-0.944	48.713	-6.428	-6.428	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.057	0.025	46.112	-0.165	-0.165	0.000	0.000	0.000	0.000
144	A	142	GLU	-1	-0.809	-0.855	46.338	-6.717	-6.717	0.000	0.000	0.000	0.000
145	A	143	THR	0	-0.070	-0.015	48.316	0.036	0.036	0.000	0.000	0.000	0.000
146	A	144	HIS	0	-0.030	-0.032	42.516	-0.265	-0.265	0.000	0.000	0.000	0.000
147	A	145	ILE	0	-0.003	0.000	44.101	0.090	0.090	0.000	0.000	0.000	0.000
148	A	146	PHE	0	0.003	0.001	40.093	-0.200	-0.200	0.000	0.000	0.000	0.000
149	A	147	TYR	0	-0.017	-0.046	37.483	0.191	0.191	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.828	-0.909	40.086	-7.725	-7.725	0.000	0.000	0.000	0.000
151	A	149	GLN	0	-0.051	-0.020	41.663	0.272	0.272	0.000	0.000	0.000	0.000
152	A	150	PRO	0	0.036	-0.002	44.977	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.880	-0.943	46.784	-6.840	-6.840	0.000	0.000	0.000	0.000
154	A	152	TRP	0	0.013	-0.002	41.744	-0.128	-0.128	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.785	-0.860	42.331	-7.550	-7.550	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.045	-0.013	43.167	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	155	PHE	0	0.014	0.015	36.826	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	156	TRP	0	-0.007	-0.020	35.567	-0.361	-0.361	0.000	0.000	0.000	0.000
159	A	157	GLN	0	-0.052	-0.037	38.480	-0.131	-0.131	0.000	0.000	0.000	0.000
160	A	158	THR	0	0.018	0.011	39.310	-0.115	-0.115	0.000	0.000	0.000	0.000
161	A	159	CYS	0	-0.058	-0.037	34.832	-0.228	-0.228	0.000	0.000	0.000	0.000
162	A	160	VAL	0	-0.057	-0.024	34.891	-0.329	-0.329	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.865	-0.923	36.423	-7.989	-7.989	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.075	-0.045	35.235	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	163	ASP	-1	-0.856	-0.891	30.947	-10.834	-10.834	0.000	0.000	0.000	0.000
166	A	164	VAL	0	-0.025	-0.009	30.219	-0.458	-0.458	0.000	0.000	0.000	0.000
167	A	165	PRO	0	-0.038	-0.027	26.508	0.215	0.215	0.000	0.000	0.000	0.000
168	A	166	PHE	0	0.033	0.016	29.669	0.049	0.049	0.000	0.000	0.000	0.000
169	A	167	TYR	0	-0.021	-0.050	23.857	-0.287	-0.287	0.000	0.000	0.000	0.000
170	A	168	LEU	0	0.003	0.013	29.427	0.252	0.252	0.000	0.000	0.000	0.000
171	A	169	HIS	1	0.874	0.937	27.246	10.892	10.892	0.000	0.000	0.000	0.000
172	A	170	PRO	0	0.025	0.020	29.065	0.372	0.372	0.000	0.000	0.000	0.000
173	A	171	GLU	-1	-0.768	-0.857	32.123	-8.462	-8.462	0.000	0.000	0.000	0.000
174	A	172	PRO	0	-0.031	-0.015	34.996	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	173	PRO	0	-0.037	-0.012	37.204	0.130	0.130	0.000	0.000	0.000	0.000
176	A	174	PHE	0	0.028	0.020	39.882	0.047	0.047	0.000	0.000	0.000	0.000
177	A	175	GLY	0	0.037	0.029	43.801	0.036	0.036	0.000	0.000	0.000	0.000
178	A	176	SER	0	-0.112	-0.106	47.411	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	177	TYR	0	0.038	0.022	38.676	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	178	LEU	0	-0.010	-0.017	41.697	-0.105	-0.105	0.000	0.000	0.000	0.000
181	A	179	ARG	1	0.884	0.939	44.119	6.351	6.351	0.000	0.000	0.000	0.000
182	A	180	ASN	0	-0.002	-0.005	46.967	0.033	0.033	0.000	0.000	0.000	0.000
183	A	181	GLN	0	-0.029	-0.020	42.743	0.081	0.081	0.000	0.000	0.000	0.000
184	A	182	TYR	0	-0.003	-0.005	37.605	-0.243	-0.243	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.873	-0.917	42.481	-6.670	-6.670	0.000	0.000	0.000	0.000
186	A	184	GLY	0	-0.069	-0.035	44.349	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	185	ARG	1	0.813	0.889	39.845	7.310	7.310	0.000	0.000	0.000	0.000
188	A	186	LYS	1	1.027	1.028	39.229	7.509	7.509	0.000	0.000	0.000	0.000
189	A	187	TYR	0	0.006	-0.011	35.250	0.024	0.024	0.000	0.000	0.000	0.000
190	A	188	LEU	0	0.006	0.007	34.476	-0.248	-0.248	0.000	0.000	0.000	0.000
191	A	189	ILE	0	0.001	-0.002	35.168	-0.073	-0.073	0.000	0.000	0.000	0.000
192	A	190	GLY	0	0.022	0.010	32.329	-0.126	-0.126	0.000	0.000	0.000	0.000
193	A	191	PRO	0	0.000	-0.013	27.104	0.119	0.119	0.000	0.000	0.000	0.000
194	A	192	PRO	0	-0.055	-0.015	29.275	-0.080	-0.080	0.000	0.000	0.000	0.000
195	A	193	VAL	0	-0.008	-0.011	30.801	0.080	0.080	0.000	0.000	0.000	0.000
196	A	194	SER	0	0.021	0.019	33.026	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	195	PHE	0	-0.023	-0.008	29.253	0.129	0.129	0.000	0.000	0.000	0.000
198	A	196	ALA	0	0.095	0.049	29.415	0.070	0.070	0.000	0.000	0.000	0.000
199	A	197	ASN	0	-0.020	-0.002	31.397	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.006	0.032	34.995	0.222	0.222	0.000	0.000	0.000	0.000
201	A	199	VAL	0	0.092	0.040	30.627	0.119	0.119	0.000	0.000	0.000	0.000
202	A	200	SER	0	-0.050	-0.039	32.345	0.136	0.136	0.000	0.000	0.000	0.000
203	A	201	LEU	0	0.009	0.003	33.657	0.106	0.106	0.000	0.000	0.000	0.000
204	A	202	HIS	0	0.017	0.012	35.925	0.259	0.259	0.000	0.000	0.000	0.000
205	A	203	VAL	0	0.011	-0.004	31.541	0.110	0.110	0.000	0.000	0.000	0.000
206	A	204	LEU	0	-0.032	-0.024	34.237	0.048	0.048	0.000	0.000	0.000	0.000
207	A	205	GLY	0	0.048	0.037	36.524	0.173	0.173	0.000	0.000	0.000	0.000
208	A	206	MET	0	-0.029	-0.025	35.278	0.079	0.079	0.000	0.000	0.000	0.000
209	A	207	ILE	0	-0.052	-0.015	33.025	0.043	0.043	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.044	-0.019	37.597	0.151	0.151	0.000	0.000	0.000	0.000
211	A	209	ASN	0	-0.003	-0.005	41.061	0.332	0.332	0.000	0.000	0.000	0.000
212	A	210	GLY	0	0.060	0.034	40.808	0.114	0.114	0.000	0.000	0.000	0.000
213	A	211	VAL	0	-0.013	0.003	38.060	0.026	0.026	0.000	0.000	0.000	0.000
214	A	212	PHE	0	-0.001	-0.025	32.976	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	213	ASP	-1	-0.818	-0.869	36.867	-8.336	-8.336	0.000	0.000	0.000	0.000
216	A	214	ARG	1	0.767	0.836	39.509	7.432	7.432	0.000	0.000	0.000	0.000
217	A	215	PHE	0	0.004	0.016	37.773	0.006	0.006	0.000	0.000	0.000	0.000
218	A	216	PRO	0	0.004	0.005	35.814	-0.323	-0.323	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.898	0.935	32.855	9.231	9.231	0.000	0.000	0.000	0.000
220	A	218	LEU	0	0.032	0.038	33.101	-0.227	-0.227	0.000	0.000	0.000	0.000
221	A	219	LYS	1	0.849	0.921	28.265	10.816	10.816	0.000	0.000	0.000	0.000
222	A	220	VAL	0	0.025	0.013	29.347	0.176	0.176	0.000	0.000	0.000	0.000
223	A	221	ILE	0	-0.038	-0.017	24.090	-0.448	-0.448	0.000	0.000	0.000	0.000
224	A	222	LEU	0	0.010	0.007	25.679	0.444	0.444	0.000	0.000	0.000	0.000
225	A	223	GLY	0	0.103	0.047	23.873	-0.587	-0.587	0.000	0.000	0.000	0.000
226	A	224	HIS	1	0.706	0.820	22.600	12.764	12.764	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.041	-0.017	17.946	0.119	0.119	0.000	0.000	0.000	0.000
228	A	226	GLY	0	0.015	-0.004	22.227	0.237	0.237	0.000	0.000	0.000	0.000
229	A	227	GLU	-1	-0.802	-0.888	25.724	-11.124	-11.124	0.000	0.000	0.000	0.000
230	A	228	HIS	0	0.028	0.001	27.747	0.147	0.147	0.000	0.000	0.000	0.000
231	A	229	ILE	0	-0.028	-0.002	29.214	0.006	0.006	0.000	0.000	0.000	0.000
232	A	230	PRO	0	-0.013	-0.027	24.695	0.174	0.174	0.000	0.000	0.000	0.000
233	A	231	GLY	0	-0.023	0.004	26.992	-0.070	-0.070	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.876	-0.949	28.400	-9.177	-9.177	0.000	0.000	0.000	0.000
235	A	233	PHE	0	-0.017	0.007	25.327	0.284	0.284	0.000	0.000	0.000	0.000
236	A	234	TRP	0	-0.004	-0.004	30.931	0.216	0.216	0.000	0.000	0.000	0.000
237	A	235	ARG	1	0.953	0.982	33.105	8.576	8.576	0.000	0.000	0.000	0.000
238	A	236	ILE	0	0.031	0.012	33.225	0.302	0.302	0.000	0.000	0.000	0.000
239	A	237	GLU	-1	-0.746	-0.857	34.654	-8.354	-8.354	0.000	0.000	0.000	0.000
240	A	238	HIS	0	0.006	0.008	36.558	0.151	0.151	0.000	0.000	0.000	0.000
241	A	239	TRP	0	0.036	0.003	38.829	0.282	0.282	0.000	0.000	0.000	0.000
242	A	240	PHE	0	-0.002	0.000	37.093	0.232	0.232	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.963	-0.976	40.465	-7.587	-7.587	0.000	0.000	0.000	0.000
244	A	242	HIS	0	-0.041	-0.021	42.212	0.156	0.156	0.000	0.000	0.000	0.000
245	A	243	CYS	0	-0.064	-0.031	44.301	0.238	0.238	0.000	0.000	0.000	0.000
246	A	244	SER	0	-0.039	-0.029	43.008	0.116	0.116	0.000	0.000	0.000	0.000
247	A	245	ARG	1	0.862	0.937	39.018	8.020	8.020	0.000	0.000	0.000	0.000
248	A	246	PRO	0	-0.031	-0.015	45.135	0.152	0.152	0.000	0.000	0.000	0.000
249	A	247	LEU	0	-0.012	-0.002	48.265	0.169	0.169	0.000	0.000	0.000	0.000
250	A	248	ALA	0	0.050	0.040	47.218	0.144	0.144	0.000	0.000	0.000	0.000
251	A	249	LYS	1	0.991	0.986	48.801	6.512	6.512	0.000	0.000	0.000	0.000
252	A	250	SER	0	-0.141	-0.087	50.489	0.153	0.153	0.000	0.000	0.000	0.000
253	A	251	ARG	1	0.885	0.947	51.056	6.300	6.300	0.000	0.000	0.000	0.000
254	A	252	GLY	0	-0.028	0.000	52.712	0.093	0.093	0.000	0.000	0.000	0.000
255	A	253	ASP	-1	-0.904	-0.943	49.371	-6.259	-6.259	0.000	0.000	0.000	0.000
256	A	254	VAL	0	-0.043	-0.017	44.784	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	255	PHE	0	-0.017	-0.033	40.932	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	256	ALA	0	0.037	0.040	38.595	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	257	GLU	-1	-0.948	-0.985	40.645	-7.432	-7.432	0.000	0.000	0.000	0.000
260	A	258	LYS	1	0.858	0.935	36.207	8.596	8.596	0.000	0.000	0.000	0.000
261	A	259	PRO	0	0.008	-0.004	34.257	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	260	LEU	0	0.014	0.010	31.678	-0.227	-0.227	0.000	0.000	0.000	0.000
263	A	261	LEU	0	-0.018	-0.026	27.434	-0.222	-0.222	0.000	0.000	0.000	0.000
264	A	262	HIS	0	-0.015	-0.003	29.339	-0.310	-0.310	0.000	0.000	0.000	0.000
265	A	263	TYR	0	-0.017	-0.037	30.485	-0.331	-0.331	0.000	0.000	0.000	0.000
266	A	264	PHE	0	0.055	0.011	26.325	-0.200	-0.200	0.000	0.000	0.000	0.000
267	A	265	ARG	1	0.858	0.928	25.588	11.059	11.059	0.000	0.000	0.000	0.000
268	A	266	ASN	0	-0.119	-0.057	26.874	-0.316	-0.316	0.000	0.000	0.000	0.000
269	A	267	ASN	0	0.009	-0.003	28.610	-0.131	-0.131	0.000	0.000	0.000	0.000
270	A	268	ILE	0	0.004	0.012	26.737	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	269	TRP	0	-0.036	0.008	21.368	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	270	LEU	0	-0.001	0.006	21.114	0.427	0.427	0.000	0.000	0.000	0.000
273	A	271	THR	0	0.031	-0.001	19.442	-0.820	-0.820	0.000	0.000	0.000	0.000
274	A	272	THR	0	0.009	-0.008	14.925	0.111	0.111	0.000	0.000	0.000	0.000
275	A	273	SER	0	-0.025	-0.017	18.198	-0.350	-0.350	0.000	0.000	0.000	0.000
276	A	274	GLY	0	0.039	0.010	20.669	0.478	0.478	0.000	0.000	0.000	0.000
277	A	275	ASN	0	-0.092	-0.050	19.612	0.151	0.151	0.000	0.000	0.000	0.000
278	A	276	PHE	0	-0.006	0.008	15.205	-0.791	-0.791	0.000	0.000	0.000	0.000
279	A	277	SER	0	0.002	0.025	15.743	-0.223	-0.223	0.000	0.000	0.000	0.000
280	A	278	THR	0	0.026	-0.001	11.781	-0.385	-0.385	0.000	0.000	0.000	0.000
281	A	279	GLU	-1	-0.872	-0.940	14.306	-17.935	-17.935	0.000	0.000	0.000	0.000
282	A	280	THR	0	0.004	-0.006	17.598	0.763	0.763	0.000	0.000	0.000	0.000
283	A	281	LEU	0	0.034	0.020	12.878	0.471	0.471	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.857	0.934	15.572	16.485	16.485	0.000	0.000	0.000	0.000
285	A	283	PHE	0	0.014	0.010	16.902	0.666	0.666	0.000	0.000	0.000	0.000
286	A	284	CYS	0	-0.017	0.010	19.640	0.887	0.887	0.000	0.000	0.000	0.000
287	A	285	VAL	0	0.021	0.016	15.333	0.579	0.579	0.000	0.000	0.000	0.000
288	A	286	GLU	-1	-0.874	-0.937	18.752	-14.531	-14.531	0.000	0.000	0.000	0.000
289	A	287	HIS	1	0.778	0.887	20.943	13.249	13.249	0.000	0.000	0.000	0.000
290	A	288	VAL	0	-0.003	-0.015	21.331	0.661	0.661	0.000	0.000	0.000	0.000
291	A	289	GLY	0	0.058	0.055	20.168	0.256	0.256	0.000	0.000	0.000	0.000
292	A	290	ALA	0	0.028	0.002	14.768	-0.242	-0.242	0.000	0.000	0.000	0.000
293	A	291	GLU	-1	-0.925	-0.979	16.621	-15.846	-15.846	0.000	0.000	0.000	0.000
294	A	292	ARG	1	0.783	0.892	18.455	12.951	12.951	0.000	0.000	0.000	0.000
295	A	293	ILE	0	-0.021	0.000	16.929	0.601	0.601	0.000	0.000	0.000	0.000
296	A	294	LEU	0	-0.016	-0.008	16.639	-0.833	-0.833	0.000	0.000	0.000	0.000
297	A	295	PHE	0	0.038	0.020	13.396	0.142	0.142	0.000	0.000	0.000	0.000
298	A	296	SER	0	-0.007	-0.023	15.511	1.524	1.524	0.000	0.000	0.000	0.000
299	A	297	VAL	0	-0.044	-0.005	16.841	-0.572	-0.572	0.000	0.000	0.000	0.000
300	A	298	ASP	-1	-0.762	-0.874	19.106	-12.358	-12.358	0.000	0.000	0.000	0.000
301	A	299	SER	0	-0.062	-0.011	21.659	0.563	0.563	0.000	0.000	0.000	0.000
302	A	300	PRO	0	-0.045	-0.035	23.495	0.287	0.287	0.000	0.000	0.000	0.000
303	A	301	TYR	0	0.001	-0.015	25.751	0.542	0.542	0.000	0.000	0.000	0.000
304	A	302	GLU	-1	-0.891	-0.943	20.716	-14.297	-14.297	0.000	0.000	0.000	0.000
305	A	303	HIS	0	-0.032	-0.025	20.164	-0.166	-0.166	0.000	0.000	0.000	0.000
306	A	304	ILE	0	0.050	0.016	16.745	-0.902	-0.902	0.000	0.000	0.000	0.000
307	A	305	ASP	-1	-0.829	-0.903	15.438	-18.003	-18.003	0.000	0.000	0.000	0.000
308	A	306	VAL	0	0.006	0.005	14.488	-1.519	-1.519	0.000	0.000	0.000	0.000
309	A	307	GLY	0	0.045	0.029	14.396	-1.040	-1.040	0.000	0.000	0.000	0.000
310	A	308	CYS	0	-0.065	-0.043	11.728	-1.231	-1.231	0.000	0.000	0.000	0.000
311	A	309	GLY	0	0.028	0.025	10.215	-2.992	-2.992	0.000	0.000	0.000	0.000
312	A	310	TRP	0	-0.009	-0.007	9.687	-2.696	-2.696	0.000	0.000	0.000	0.000
313	A	311	TYR	0	0.022	-0.017	8.534	-1.350	-1.350	0.000	0.000	0.000	0.000
314	A	312	ASP	-1	-0.835	-0.899	5.920	-45.262	-45.262	0.000	0.000	0.000	0.000
316	A	314	ASN	0	-0.081	-0.042	6.231	-0.209	-0.209	0.000	0.000	0.000	0.000
320	A	318	ILE	0	0.019	0.022	7.763	2.383	2.383	0.000	0.000	0.000	0.000
322	A	320	GLU	-1	-0.982	-0.975	7.845	-20.990	-20.990	0.000	0.000	0.000	0.000
323	A	321	ALA	0	-0.050	-0.017	10.594	2.108	2.108	0.000	0.000	0.000	0.000
324	A	322	VAL	0	-0.019	-0.012	10.233	1.677	1.677	0.000	0.000	0.000	0.000
325	A	323	GLY	0	0.015	0.017	12.092	1.113	1.113	0.000	0.000	0.000	0.000
326	A	324	GLY	0	-0.024	-0.021	9.040	0.503	0.503	0.000	0.000	0.000	0.000
327	A	325	GLU	-1	-0.940	-0.988	5.427	-43.203	-43.203	0.000	0.000	0.000	0.000
328	A	326	LYS	1	0.827	0.901	7.474	19.728	19.728	0.000	0.000	0.000	0.000
329	A	327	ALA	0	0.076	0.044	10.878	0.161	0.161	0.000	0.000	0.000	0.000
330	A	328	TYR	0	0.016	-0.020	5.166	-2.809	-2.809	0.000	0.000	0.000	0.000
331	A	329	LYS	1	0.917	0.940	6.959	37.737	37.737	0.000	0.000	0.000	0.000
332	A	330	ASP	-1	-0.847	-0.900	9.705	-19.209	-19.209	0.000	0.000	0.000	0.000
333	A	331	ILE	0	-0.004	0.008	12.136	1.014	1.014	0.000	0.000	0.000	0.000
334	A	332	GLY	0	0.029	0.009	10.708	0.938	0.938	0.000	0.000	0.000	0.000
335	A	333	ARG	1	0.742	0.842	10.160	27.590	27.590	0.000	0.000	0.000	0.000
336	A	334	ASP	-1	-0.788	-0.876	13.226	-21.359	-21.359	0.000	0.000	0.000	0.000
337	A	335	ASN	0	-0.060	-0.045	15.575	1.722	1.722	0.000	0.000	0.000	0.000
338	A	336	ALA	0	0.043	0.025	17.350	1.151	1.151	0.000	0.000	0.000	0.000
339	A	337	LYS	1	0.822	0.910	15.367	20.655	20.655	0.000	0.000	0.000	0.000
340	A	338	LYS	1	0.916	0.961	19.448	16.478	16.478	0.000	0.000	0.000	0.000
341	A	339	LEU	0	-0.055	-0.012	21.490	0.750	0.750	0.000	0.000	0.000	0.000
342	A	340	PHE	0	0.024	-0.011	21.633	0.610	0.610	0.000	0.000	0.000	0.000
343	A	341	LYS	1	0.807	0.903	24.478	11.344	11.344	0.000	0.000	0.000	0.000
344	A	342	LEU	0	-0.002	0.020	20.148	0.238	0.238	0.000	0.000	0.000	0.000
345	A	343	GLY	0	0.021	0.008	22.048	-0.260	-0.260	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.823	0.907	16.686	17.580	17.580	0.000	0.000	0.000	0.000
347	A	345	PHE	0	0.031	0.012	16.232	0.570	0.570	0.000	0.000	0.000	0.000
348	A	346	TYR	0	0.017	-0.003	16.506	-0.869	-0.869	0.000	0.000	0.000	0.000
349	A	347	ASP	-1	-0.817	-0.912	12.402	-23.751	-23.751	0.000	0.000	0.000	0.000
350	A	348	SER	0	-0.035	-0.034	12.842	-1.534	-1.534	0.000	0.000	0.000	0.000
351	A	349	GLU	-1	-0.896	-0.915	13.466	-18.822	-18.822	0.000	0.000	0.000	0.000
352	A	350	ALA	-1	-0.813	-0.867	8.058	-37.252	-37.252	0.000	0.000	0.000	0.000

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