FMO DATABASE

FMODB ID: 7Y49K

Calculation Name: 1G4M-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G4M

Chain ID: A

ChEMBL ID:

UniProt ID: P17870

Base Structure: X-ray

Registration Date: 2025-09-02

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	364
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5586187.480686
FMO2-HF: Nuclear repulsion	5443465.263207
FMO2-HF: Total energy	-142722.21748
FMO2-MP2: Total energy	-143141.22737

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:5:GLY)

Summations of interaction energy for fragment #1(A:5: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.
-110.106	-111.846	15.843	-7.832	-6.271	-0.101

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.781 / q_NPA : 0.876

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	7	ARG	1	0.829	0.878	3.830	43.796	44.483	-0.006	-0.187	-0.495	0.000
355	A	384	ASP	-1	-0.824	-0.890	1.775	-114.107	-118.853	15.547	-6.276	-4.525	-0.089
356	A	385	ASP	-1	-0.868	-0.929	3.312	-41.844	-41.381	0.104	-0.359	-0.208	-0.003
357	A	386	ILE	0	-0.049	-0.023	3.103	-14.773	-13.217	0.170	-0.912	-0.813	-0.008
358	A	387	VAL	0	-0.016	-0.004	3.252	2.752	3.052	0.028	-0.098	-0.230	-0.001
4	A	8	VAL	0	0.004	0.006	6.007	2.978	2.978	0.000	0.000	0.000	0.000
5	A	9	PHE	0	-0.021	0.010	9.327	0.749	0.749	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.911	0.950	12.544	20.465	20.465	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.874	0.930	15.099	14.059	14.059	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.042	0.034	18.804	0.132	0.132	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.001	-0.005	21.533	0.073	0.073	0.000	0.000	0.000	0.000
10	A	14	PRO	0	-0.030	-0.025	25.308	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	15	ASN	0	-0.053	-0.016	27.626	-0.205	-0.205	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.014	0.014	24.308	0.166	0.166	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.829	0.900	24.551	10.798	10.798	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.033	0.036	24.261	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.066	-0.038	17.874	-0.240	-0.240	0.000	0.000	0.000	0.000
16	A	20	VAL	0	0.008	0.024	18.427	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	21	TYR	0	-0.007	-0.015	13.197	-0.440	-0.440	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.031	0.009	14.189	0.865	0.865	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.063	0.019	11.046	-1.684	-1.684	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.827	0.912	11.062	19.334	19.334	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.858	0.922	13.389	22.523	22.523	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.783	-0.847	15.930	-15.825	-15.825	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.006	-0.004	16.502	-1.299	-1.299	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.000	-0.007	17.964	0.890	0.890	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.759	-0.867	20.603	-11.776	-11.776	0.000	0.000	0.000	0.000
26	A	30	HIS	0	0.006	-0.017	19.447	0.353	0.353	0.000	0.000	0.000	0.000
27	A	31	ILE	0	-0.005	0.008	24.813	0.377	0.377	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.899	-0.943	27.839	-10.597	-10.597	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.012	-0.019	22.742	0.143	0.143	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.048	-0.017	22.707	-0.181	-0.181	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.852	-0.918	16.675	-19.750	-19.750	0.000	0.000	0.000	0.000
32	A	36	PRO	0	0.013	0.003	19.272	0.158	0.158	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.022	-0.010	18.718	-1.022	-1.022	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.849	-0.892	15.055	-20.673	-20.673	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.002	-0.007	16.220	-1.355	-1.355	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.020	0.003	16.176	0.501	0.501	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.018	-0.016	18.148	-0.317	-0.317	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.005	0.004	18.569	0.158	0.158	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.008	-0.010	21.064	0.351	0.351	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.776	-0.872	24.798	-11.103	-11.103	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.039	-0.002	27.125	0.383	0.383	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.938	-0.947	30.354	-9.054	-9.054	0.000	0.000	0.000	0.000
43	A	47	TYR	0	-0.058	-0.054	30.402	0.461	0.461	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.100	-0.039	29.495	0.254	0.254	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.940	0.971	32.894	8.700	8.700	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.855	-0.921	35.196	-8.434	-8.434	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.769	0.894	34.162	9.153	9.153	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.930	0.965	32.449	8.543	8.543	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.040	-0.029	25.977	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	54	TYR	0	0.032	0.011	29.122	0.022	0.022	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.032	-0.020	23.514	-0.287	-0.287	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.025	-0.028	26.903	0.237	0.237	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.009	0.014	24.498	-0.439	-0.439	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.038	-0.036	27.274	0.596	0.596	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.014	0.026	28.970	-0.251	-0.251	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.043	0.013	30.389	0.410	0.410	0.000	0.000	0.000	0.000
57	A	61	PHE	0	0.036	0.022	32.653	-0.210	-0.210	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.822	0.891	32.015	10.008	10.008	0.000	0.000	0.000	0.000
59	A	63	TYR	0	0.028	0.002	36.436	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.044	0.027	39.149	0.156	0.156	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.826	0.874	38.156	7.776	7.776	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.820	-0.907	30.873	-10.493	-10.493	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.846	-0.884	33.934	-8.732	-8.732	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.032	-0.011	35.340	0.092	0.092	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.841	-0.883	34.769	-9.197	-9.197	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.001	-0.003	37.462	0.031	0.031	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.033	0.012	41.095	0.045	0.045	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.024	0.010	43.550	0.143	0.143	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.067	-0.023	43.203	0.117	0.117	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.045	-0.034	37.683	0.052	0.052	0.000	0.000	0.000	0.000
71	A	75	PHE	0	-0.004	0.007	40.626	0.075	0.075	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.834	0.872	33.706	8.984	8.984	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.915	0.970	37.856	8.155	8.155	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.851	-0.930	35.340	-9.378	-9.378	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.105	-0.064	33.416	0.274	0.274	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.033	-0.001	28.674	0.101	0.101	0.000	0.000	0.000	0.000
77	A	81	VAL	0	-0.009	0.001	31.728	-0.258	-0.258	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.009	0.022	28.861	0.188	0.188	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.009	-0.009	29.593	-0.393	-0.393	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.057	0.040	25.789	0.069	0.069	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.004	-0.019	28.870	0.139	0.139	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.015	-0.017	24.437	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.007	0.002	26.548	-0.178	-0.178	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.033	-0.003	28.815	0.210	0.210	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.001	0.007	26.766	0.215	0.215	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.030	0.020	29.125	0.205	0.205	0.000	0.000	0.000	0.000
87	A	91	PRO	0	-0.051	-0.039	30.185	-0.305	-0.305	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.878	-0.911	29.643	-9.981	-9.981	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.809	-0.900	27.380	-11.455	-11.455	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.853	0.927	27.887	10.348	10.348	0.000	0.000	0.000	0.000
91	A	95	LYS	0	0.032	0.003	22.890	-0.344	-0.344	0.000	0.000	0.000	0.000
92	A	96	PRO	0	-0.020	-0.019	22.660	-0.232	-0.232	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.029	0.004	17.872	-0.378	-0.378	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.011	-0.027	15.201	-0.388	-0.388	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.811	0.874	11.388	22.957	22.957	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.017	0.010	9.190	-0.886	-0.886	0.000	0.000	0.000	0.000
97	A	101	GLN	0	0.019	-0.003	11.919	0.111	0.111	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.825	-0.913	14.617	-18.276	-18.276	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.731	0.861	5.245	40.316	40.316	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.004	-0.005	10.954	-0.260	-0.260	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.002	-0.009	13.224	0.668	0.668	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.858	0.948	13.731	20.486	20.486	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.907	0.970	9.184	26.792	26.792	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.057	-0.020	13.406	0.388	0.388	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.058	0.027	16.630	0.235	0.235	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.878	-0.941	20.250	-12.021	-12.021	0.000	0.000	0.000	0.000
107	A	111	HIS	0	-0.027	-0.026	22.587	0.397	0.397	0.000	0.000	0.000	0.000
108	A	112	ALA	0	-0.033	-0.018	18.537	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	113	TYR	0	0.001	0.008	20.650	0.198	0.198	0.000	0.000	0.000	0.000
110	A	114	PRO	0	0.010	0.006	19.949	-0.545	-0.545	0.000	0.000	0.000	0.000
111	A	115	PHE	0	0.004	0.008	19.529	0.705	0.705	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.052	0.017	20.593	-1.076	-1.076	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.009	0.008	22.322	0.644	0.644	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.893	-0.936	23.168	-13.420	-13.420	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.034	-0.023	23.520	0.511	0.511	0.000	0.000	0.000	0.000
116	A	120	PRO	0	0.022	0.005	26.901	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	121	PRO	0	0.058	0.027	28.043	0.024	0.024	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.048	-0.032	29.589	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.004	0.021	30.032	0.314	0.314	0.000	0.000	0.000	0.000
120	A	124	PRO	0	0.019	0.032	30.730	-0.258	-0.258	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.016	0.022	26.719	-0.385	-0.385	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.012	-0.004	25.119	0.187	0.187	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.016	0.015	27.195	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.045	-0.023	29.556	0.092	0.092	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.024	0.002	31.331	-0.095	-0.095	0.000	0.000	0.000	0.000
126	A	130	GLN	0	0.031	0.007	30.889	0.297	0.297	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.015	0.004	35.236	0.093	0.093	0.000	0.000	0.000	0.000
128	A	132	GLY	0	0.031	-0.012	38.642	0.139	0.139	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.019	-0.021	39.885	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.872	-0.940	41.468	-6.848	-6.848	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.850	-0.901	42.780	-7.060	-7.060	0.000	0.000	0.000	0.000
132	A	136	THR	0	-0.021	-0.011	38.973	-0.127	-0.127	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.028	-0.019	40.073	-0.169	-0.169	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.859	0.908	41.716	7.124	7.124	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.018	0.008	36.101	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	140	CYS	0	-0.029	-0.006	36.160	0.109	0.109	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.018	0.005	32.530	-0.230	-0.230	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.011	0.012	30.048	0.282	0.282	0.000	0.000	0.000	0.000
139	A	143	ASP	-1	-0.786	-0.882	28.158	-11.299	-11.299	0.000	0.000	0.000	0.000
140	A	144	TYR	0	0.025	-0.022	25.129	0.206	0.206	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.824	-0.884	25.146	-11.409	-11.409	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.049	0.030	21.485	0.197	0.197	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.852	0.902	24.301	10.346	10.346	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.056	0.050	23.947	0.181	0.181	0.000	0.000	0.000	0.000
145	A	149	PHE	0	-0.018	-0.052	25.912	0.120	0.120	0.000	0.000	0.000	0.000
146	A	150	CYS	0	-0.016	0.019	29.040	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.015	-0.016	31.222	0.204	0.204	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.883	-0.934	34.757	-8.040	-8.040	0.000	0.000	0.000	0.000
149	A	153	ASN	0	-0.026	-0.018	37.493	0.061	0.061	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.004	-0.013	33.435	-0.163	-0.163	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.951	-0.961	37.230	-7.469	-7.469	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.889	-0.926	39.553	-7.498	-7.498	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.885	0.935	38.134	7.162	7.162	0.000	0.000	0.000	0.000
154	A	158	ILE	0	0.010	0.011	31.874	-0.111	-0.111	0.000	0.000	0.000	0.000
155	A	159	HIS	0	0.040	0.019	34.442	-0.188	-0.188	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.983	0.982	31.983	8.987	8.987	0.000	0.000	0.000	0.000
157	A	161	ARG	1	0.970	0.980	30.560	9.390	9.390	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.009	0.010	29.927	-0.261	-0.261	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.011	0.007	28.015	-0.166	-0.166	0.000	0.000	0.000	0.000
160	A	164	VAL	0	0.001	-0.009	22.084	0.013	0.013	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.859	0.922	25.177	10.500	10.500	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.001	-0.004	18.688	-0.135	-0.135	0.000	0.000	0.000	0.000
163	A	167	VAL	0	-0.006	0.009	22.384	0.279	0.279	0.000	0.000	0.000	0.000
164	A	168	ILE	0	0.026	0.021	19.357	-0.619	-0.619	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.743	0.837	19.227	16.025	16.025	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.816	0.898	21.189	11.111	11.111	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.012	0.002	19.968	0.718	0.718	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.018	-0.037	23.124	0.046	0.046	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.000	0.007	22.025	-0.190	-0.190	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.079	0.023	24.164	0.480	0.480	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.027	0.018	25.410	-0.292	-0.292	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.809	-0.908	26.543	-11.158	-11.158	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.900	0.933	29.131	9.346	9.346	0.000	0.000	0.000	0.000
174	A	178	PRO	0	-0.025	-0.013	30.746	0.202	0.202	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.010	0.000	33.447	0.159	0.159	0.000	0.000	0.000	0.000
176	A	180	PRO	0	-0.049	-0.025	37.185	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	181	GLN	0	0.036	0.024	37.054	-0.213	-0.213	0.000	0.000	0.000	0.000
178	A	182	PRO	0	-0.011	0.006	37.197	0.174	0.174	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.021	-0.004	39.968	0.178	0.178	0.000	0.000	0.000	0.000
180	A	184	ALA	0	-0.016	-0.006	43.073	-0.118	-0.118	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.933	-0.954	44.701	-6.976	-6.976	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.029	-0.032	47.220	0.083	0.083	0.000	0.000	0.000	0.000
183	A	187	THR	0	-0.037	-0.016	50.771	0.082	0.082	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.976	0.990	53.630	5.481	5.481	0.000	0.000	0.000	0.000
185	A	189	GLN	0	0.017	0.003	55.466	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	190	PHE	0	0.031	0.016	59.065	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.026	0.003	58.386	0.011	0.011	0.000	0.000	0.000	0.000
188	A	192	MET	0	0.011	0.008	62.791	0.056	0.056	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.009	-0.024	64.426	0.023	0.023	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.866	-0.930	66.711	-4.676	-4.676	0.000	0.000	0.000	0.000
191	A	195	LYS	1	0.929	0.966	64.067	4.805	4.805	0.000	0.000	0.000	0.000
192	A	196	PRO	0	-0.024	0.004	59.764	0.006	0.006	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.006	0.008	54.595	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	198	HIS	0	-0.056	-0.044	52.564	0.112	0.112	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.046	-0.015	48.697	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.854	-0.924	48.141	-6.470	-6.470	0.000	0.000	0.000	0.000
197	A	201	ALA	0	-0.023	-0.014	44.288	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	202	SER	0	0.037	0.015	42.043	0.030	0.030	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.011	-0.008	36.751	0.003	0.003	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.789	-0.871	33.371	-9.437	-9.437	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.787	0.891	27.727	11.219	11.219	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.865	-0.922	34.047	-9.027	-9.027	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.042	-0.033	28.132	0.050	0.050	0.000	0.000	0.000	0.000
204	A	208	TYR	0	-0.010	-0.032	28.792	0.004	0.004	0.000	0.000	0.000	0.000
205	A	209	TYR	0	-0.045	-0.046	23.457	-0.251	-0.251	0.000	0.000	0.000	0.000
206	A	210	HIS	0	-0.007	-0.026	22.977	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	211	GLY	0	-0.039	-0.018	23.587	-0.487	-0.487	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.810	-0.881	25.551	-11.756	-11.756	0.000	0.000	0.000	0.000
209	A	213	PRO	0	-0.054	-0.032	27.109	0.341	0.341	0.000	0.000	0.000	0.000
210	A	214	ILE	0	0.020	0.013	30.555	0.006	0.006	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.030	-0.028	33.547	0.144	0.144	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.021	-0.021	36.246	0.087	0.087	0.000	0.000	0.000	0.000
213	A	217	ASN	0	-0.003	0.010	39.752	0.088	0.088	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.020	-0.021	42.525	0.078	0.078	0.000	0.000	0.000	0.000
215	A	219	HIS	0	0.068	0.022	45.912	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.006	-0.015	49.320	0.046	0.046	0.000	0.000	0.000	0.000
217	A	221	THR	0	0.011	0.009	52.648	0.052	0.052	0.000	0.000	0.000	0.000
218	A	222	ASN	0	-0.005	-0.007	56.176	0.085	0.085	0.000	0.000	0.000	0.000
219	A	223	ASN	0	-0.031	-0.023	58.556	0.097	0.097	0.000	0.000	0.000	0.000
220	A	224	THR	0	-0.049	-0.026	61.030	0.120	0.120	0.000	0.000	0.000	0.000
221	A	225	ASN	0	0.092	0.034	63.375	-0.073	-0.073	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.840	0.922	61.559	4.979	4.979	0.000	0.000	0.000	0.000
223	A	227	THR	0	0.030	0.020	58.230	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	228	VAL	0	-0.006	0.015	52.844	0.018	0.018	0.000	0.000	0.000	0.000
225	A	229	LYS	1	0.971	0.975	55.079	5.746	5.746	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.887	0.954	49.644	6.408	6.408	0.000	0.000	0.000	0.000
227	A	231	ILE	0	0.012	0.015	46.449	0.087	0.087	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.770	0.874	45.534	6.647	6.647	0.000	0.000	0.000	0.000
229	A	233	ILE	0	0.052	0.034	40.249	0.077	0.077	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.023	-0.027	39.877	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	235	VAL	0	0.054	0.041	34.440	0.038	0.038	0.000	0.000	0.000	0.000
232	A	236	ARG	1	0.816	0.902	37.736	7.545	7.545	0.000	0.000	0.000	0.000
233	A	237	GLN	0	0.050	0.028	32.891	0.139	0.139	0.000	0.000	0.000	0.000
234	A	238	TYR	0	-0.088	-0.081	37.017	0.386	0.386	0.000	0.000	0.000	0.000
235	A	239	ALA	0	0.041	0.009	36.622	-0.250	-0.250	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.821	-0.899	38.386	-7.518	-7.518	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.005	-0.008	38.408	-0.238	-0.238	0.000	0.000	0.000	0.000
238	A	242	CYS	0	-0.057	-0.035	40.133	0.284	0.284	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.035	0.019	38.508	0.082	0.082	0.000	0.000	0.000	0.000
240	A	244	PHE	0	-0.038	-0.011	42.117	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	245	ASN	0	-0.031	-0.027	43.773	0.293	0.293	0.000	0.000	0.000	0.000
242	A	246	THR	0	-0.007	0.008	44.271	-0.164	-0.164	0.000	0.000	0.000	0.000
243	A	247	ALA	0	0.021	0.021	43.579	0.154	0.154	0.000	0.000	0.000	0.000
244	A	248	GLN	0	-0.010	0.000	42.896	-0.198	-0.198	0.000	0.000	0.000	0.000
245	A	249	TYR	0	0.004	0.016	39.756	0.189	0.189	0.000	0.000	0.000	0.000
246	A	250	LYS	1	0.947	0.958	40.653	6.876	6.876	0.000	0.000	0.000	0.000
247	A	251	CYS	0	-0.007	0.004	37.762	0.157	0.157	0.000	0.000	0.000	0.000
248	A	252	PRO	0	-0.037	-0.015	38.514	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	253	VAL	0	0.004	0.003	33.686	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	254	ALA	0	0.044	0.027	34.482	-0.274	-0.274	0.000	0.000	0.000	0.000
251	A	255	MET	0	-0.062	-0.030	36.501	0.245	0.245	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.857	-0.922	38.874	-8.273	-8.273	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.861	-0.924	41.214	-6.678	-6.678	0.000	0.000	0.000	0.000
254	A	258	ALA	0	0.071	0.038	44.733	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.893	-0.950	46.474	-6.324	-6.324	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.766	-0.851	47.094	-6.795	-6.795	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.034	-0.025	50.492	0.082	0.082	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.005	0.002	52.841	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.058	0.026	55.320	0.080	0.080	0.000	0.000	0.000	0.000
260	A	264	PRO	0	-0.004	0.010	58.968	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	265	SER	0	-0.052	-0.016	61.993	0.039	0.039	0.000	0.000	0.000	0.000
262	A	266	SER	0	-0.038	-0.016	58.017	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	267	THR	0	-0.005	-0.017	53.879	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	268	PHE	0	-0.015	-0.003	48.435	0.016	0.016	0.000	0.000	0.000	0.000
265	A	269	CYS	0	-0.021	-0.008	47.589	-0.068	-0.068	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.836	0.916	44.119	7.130	7.130	0.000	0.000	0.000	0.000
267	A	271	VAL	0	0.031	0.025	38.951	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.040	-0.040	40.440	0.087	0.087	0.000	0.000	0.000	0.000
269	A	273	THR	0	-0.025	-0.017	33.960	-0.188	-0.188	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.018	0.033	34.853	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.043	0.021	28.365	-0.186	-0.186	0.000	0.000	0.000	0.000
272	A	276	PRO	0	-0.043	0.008	30.793	0.107	0.107	0.000	0.000	0.000	0.000
273	A	277	PHE	0	0.075	0.008	26.211	-0.425	-0.425	0.000	0.000	0.000	0.000
274	A	278	LEU	0	0.014	0.011	26.599	0.430	0.430	0.000	0.000	0.000	0.000
275	A	279	ALA	0	0.031	0.023	27.277	0.269	0.269	0.000	0.000	0.000	0.000
276	A	280	ASN	0	0.012	0.003	29.076	0.024	0.024	0.000	0.000	0.000	0.000
277	A	281	ASN	0	-0.062	-0.059	31.910	0.704	0.704	0.000	0.000	0.000	0.000
278	A	282	ARG	1	0.944	0.986	26.493	11.542	11.542	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.879	-0.938	32.502	-8.473	-8.473	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.840	0.928	35.728	8.919	8.919	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.839	0.922	34.711	8.636	8.636	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.028	0.018	38.731	0.141	0.141	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.036	-0.011	32.592	0.043	0.043	0.000	0.000	0.000	0.000
284	A	288	ALA	0	0.037	0.012	33.040	-0.144	-0.144	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.015	-0.005	28.227	-0.089	-0.089	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.743	-0.880	23.832	-13.192	-13.192	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.079	0.038	24.763	-0.561	-0.561	0.000	0.000	0.000	0.000
288	A	292	LYS	1	0.748	0.872	25.309	11.667	11.667	0.000	0.000	0.000	0.000
289	A	293	LEU	0	0.021	0.016	26.064	-0.366	-0.366	0.000	0.000	0.000	0.000
290	A	294	LYS	1	0.896	0.945	25.817	11.687	11.687	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.026	-0.004	21.786	0.179	0.179	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.907	-0.961	19.176	-15.416	-15.416	0.000	0.000	0.000	0.000
293	A	297	ASP	-1	-0.852	-0.899	17.754	-16.768	-16.768	0.000	0.000	0.000	0.000
294	A	298	THR	0	-0.060	-0.024	19.779	0.025	0.025	0.000	0.000	0.000	0.000
295	A	299	ASN	0	-0.020	-0.016	21.534	0.381	0.381	0.000	0.000	0.000	0.000
296	A	300	LEU	0	-0.026	-0.022	25.453	0.358	0.358	0.000	0.000	0.000	0.000
297	A	301	ALA	0	-0.019	0.000	27.782	-0.344	-0.344	0.000	0.000	0.000	0.000
298	A	302	SER	0	0.056	0.043	26.640	0.103	0.103	0.000	0.000	0.000	0.000
299	A	303	SER	0	-0.006	-0.015	28.724	0.200	0.200	0.000	0.000	0.000	0.000
300	A	304	THR	0	-0.013	-0.004	30.994	-0.317	-0.317	0.000	0.000	0.000	0.000
301	A	305	LEU	0	0.028	0.013	30.477	0.306	0.306	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.050	-0.026	33.219	0.053	0.053	0.000	0.000	0.000	0.000
303	A	307	ARG	1	0.862	0.941	29.968	10.442	10.442	0.000	0.000	0.000	0.000
304	A	308	GLU	-1	-0.906	-0.960	37.174	-7.438	-7.438	0.000	0.000	0.000	0.000
305	A	309	GLY	0	-0.001	0.001	40.714	-0.043	-0.043	0.000	0.000	0.000	0.000
306	A	310	ALA	0	-0.031	-0.003	38.404	0.023	0.023	0.000	0.000	0.000	0.000
307	A	311	ASN	0	0.010	-0.001	40.374	0.120	0.120	0.000	0.000	0.000	0.000
308	A	312	ARG	1	0.934	0.943	39.524	7.533	7.533	0.000	0.000	0.000	0.000
309	A	313	GLU	-1	-0.933	-0.959	39.877	-7.411	-7.411	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.019	-0.021	38.159	-0.119	-0.119	0.000	0.000	0.000	0.000
311	A	315	LEU	0	0.012	0.007	34.403	-0.255	-0.255	0.000	0.000	0.000	0.000
312	A	316	GLY	0	0.001	0.007	35.214	-0.270	-0.270	0.000	0.000	0.000	0.000
313	A	317	ILE	0	-0.046	-0.035	34.202	0.211	0.211	0.000	0.000	0.000	0.000
314	A	318	ILE	0	-0.034	-0.013	35.299	-0.248	-0.248	0.000	0.000	0.000	0.000
315	A	319	VAL	0	0.008	0.005	32.743	0.239	0.239	0.000	0.000	0.000	0.000
316	A	320	SER	0	-0.030	-0.011	35.004	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	321	TYR	0	0.013	-0.021	31.202	0.124	0.124	0.000	0.000	0.000	0.000
318	A	322	LYS	1	0.898	0.956	36.502	7.535	7.535	0.000	0.000	0.000	0.000
319	A	323	VAL	0	0.055	0.043	37.291	-0.082	-0.082	0.000	0.000	0.000	0.000
320	A	324	LYS	1	0.851	0.937	39.700	7.073	7.073	0.000	0.000	0.000	0.000
321	A	325	VAL	0	0.065	0.041	43.212	-0.076	-0.076	0.000	0.000	0.000	0.000
322	A	326	LYS	1	0.814	0.886	45.474	6.512	6.512	0.000	0.000	0.000	0.000
323	A	327	LEU	0	0.057	0.041	48.760	-0.046	-0.046	0.000	0.000	0.000	0.000
324	A	328	VAL	0	-0.030	-0.026	51.016	0.093	0.093	0.000	0.000	0.000	0.000
325	A	329	VAL	0	0.009	0.011	53.630	0.035	0.035	0.000	0.000	0.000	0.000
326	A	330	SER	0	-0.053	-0.044	57.240	0.034	0.034	0.000	0.000	0.000	0.000
327	A	331	ARG	1	0.835	0.909	56.279	5.674	5.674	0.000	0.000	0.000	0.000
328	A	332	GLY	0	0.051	0.037	62.654	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	333	GLY	0	-0.034	-0.017	63.139	0.019	0.019	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.025	-0.019	63.838	0.053	0.053	0.000	0.000	0.000	0.000
331	A	335	LEU	0	0.021	0.013	66.136	0.076	0.076	0.000	0.000	0.000	0.000
332	A	336	GLY	0	-0.023	0.002	67.621	0.075	0.075	0.000	0.000	0.000	0.000
333	A	337	ASP	-1	-0.939	-0.995	68.510	-4.648	-4.648	0.000	0.000	0.000	0.000
334	A	338	LEU	0	0.090	0.061	67.226	-0.090	-0.090	0.000	0.000	0.000	0.000
335	A	339	ALA	0	0.013	0.008	63.700	-0.080	-0.080	0.000	0.000	0.000	0.000
336	A	340	SER	0	-0.039	-0.030	62.181	-0.070	-0.070	0.000	0.000	0.000	0.000
337	A	341	SER	0	-0.029	-0.040	58.318	-0.070	-0.070	0.000	0.000	0.000	0.000
338	A	342	ASP	-1	-0.825	-0.904	53.236	-6.012	-6.012	0.000	0.000	0.000	0.000
339	A	343	VAL	0	0.018	0.030	53.162	0.053	0.053	0.000	0.000	0.000	0.000
340	A	344	ALA	0	-0.058	-0.042	48.966	-0.110	-0.110	0.000	0.000	0.000	0.000
341	A	345	VAL	0	0.069	0.046	46.082	0.099	0.099	0.000	0.000	0.000	0.000
342	A	346	GLU	-1	-0.826	-0.917	43.528	-7.428	-7.428	0.000	0.000	0.000	0.000
343	A	347	LEU	0	0.059	0.038	40.672	0.095	0.095	0.000	0.000	0.000	0.000
344	A	348	PRO	0	0.002	-0.011	39.419	-0.210	-0.210	0.000	0.000	0.000	0.000
345	A	349	PHE	0	0.021	0.016	32.238	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	350	THR	0	-0.025	-0.008	30.574	0.069	0.069	0.000	0.000	0.000	0.000
347	A	351	LEU	0	-0.033	-0.007	27.601	-0.161	-0.161	0.000	0.000	0.000	0.000
348	A	352	MET	0	-0.038	-0.016	25.537	0.020	0.020	0.000	0.000	0.000	0.000
349	A	353	HIS	0	0.034	0.004	17.825	-0.178	-0.178	0.000	0.000	0.000	0.000
350	A	354	PRO	0	-0.010	-0.012	18.873	0.164	0.164	0.000	0.000	0.000	0.000
351	A	355	LYS	1	0.970	0.992	18.047	15.678	15.678	0.000	0.000	0.000	0.000
352	A	356	PRO	0	-0.033	-0.029	14.283	-0.184	-0.184	0.000	0.000	0.000	0.000
353	A	357	LYS	0	0.034	0.047	12.038	-3.559	-3.559	0.000	0.000	0.000	0.000
354	A	383	ASP	-1	-0.769	-0.890	6.934	-29.817	-29.817	0.000	0.000	0.000	0.000
359	A	388	PHE	0	-0.027	-0.023	5.855	0.421	0.421	0.000	0.000	0.000	0.000
360	A	389	GLU	-1	-0.749	-0.830	9.433	-27.553	-27.553	0.000	0.000	0.000	0.000
361	A	390	ASP	-1	-0.848	-0.918	11.129	-17.772	-17.772	0.000	0.000	0.000	0.000
362	A	391	PHE	0	-0.003	-0.028	14.703	-0.493	-0.493	0.000	0.000	0.000	0.000
363	A	392	ALA	0	-0.083	-0.029	16.294	0.297	0.297	0.000	0.000	0.000	0.000
364	A	393	ARG	0	-0.058	-0.054	17.342	0.360	0.360	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)