FMO DATABASE

FMODB ID: 1YVYZ

Calculation Name: 4MX8-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4MX8

Chain ID: C

ChEMBL ID:

UniProt ID: D1BRG9

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3938057.627803
FMO2-HF: Nuclear repulsion	3827391.650179
FMO2-HF: Total energy	-110665.977624
FMO2-MP2: Total energy	-110993.745381

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-458.466	-454.684	0.08	-1.744	-2.12	-0.01

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / 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	15	ALA	0	-0.038	-0.022	3.610	-0.348	1.438	0.003	-0.880	-0.910	-0.003
30	A	42	VAL	0	-0.045	-0.031	2.750	1.790	3.330	0.077	-0.661	-0.957	-0.005
31	A	43	ASP	-1	-0.967	-0.973	3.950	-47.195	-46.739	0.000	-0.203	-0.253	-0.002
4	A	16	SER	0	-0.030	-0.039	6.334	2.118	2.118	0.000	0.000	0.000	0.000
5	A	17	TYR	0	-0.020	0.018	9.612	0.644	0.644	0.000	0.000	0.000	0.000
6	A	18	THR	0	0.002	-0.025	12.910	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	19	TRP	0	-0.006	-0.009	15.951	0.002	0.002	0.000	0.000	0.000	0.000
8	A	20	ASP	-1	-0.898	-0.945	19.562	-13.012	-13.012	0.000	0.000	0.000	0.000
9	A	21	ARG	1	0.922	0.986	21.504	13.599	13.599	0.000	0.000	0.000	0.000
10	A	22	ASN	0	0.066	0.015	23.670	0.660	0.660	0.000	0.000	0.000	0.000
11	A	23	THR	0	-0.069	-0.050	26.637	-0.171	-0.171	0.000	0.000	0.000	0.000
12	A	24	ALA	0	-0.049	-0.018	28.283	0.119	0.119	0.000	0.000	0.000	0.000
13	A	25	THR	0	0.018	0.000	30.051	-0.143	-0.143	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.989	-0.985	31.137	-8.629	-8.629	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.886	-0.963	31.803	-10.158	-10.158	0.000	0.000	0.000	0.000
16	A	28	GLY	0	-0.006	-0.003	33.693	0.080	0.080	0.000	0.000	0.000	0.000
17	A	29	ALA	0	-0.008	0.001	35.304	0.209	0.209	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.895	-0.954	35.533	-8.535	-8.535	0.000	0.000	0.000	0.000
19	A	31	PRO	0	-0.037	0.004	30.991	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	32	VAL	0	-0.019	-0.009	30.527	0.174	0.174	0.000	0.000	0.000	0.000
21	A	33	TYR	0	-0.002	0.003	26.899	-0.287	-0.287	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.956	-0.983	25.178	-11.268	-11.268	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.958	-0.970	19.733	-15.430	-15.430	0.000	0.000	0.000	0.000
24	A	36	THR	0	-0.058	-0.029	19.011	0.078	0.078	0.000	0.000	0.000	0.000
25	A	37	THR	0	0.002	0.004	12.921	-0.334	-0.334	0.000	0.000	0.000	0.000
26	A	38	VAL	0	-0.012	0.005	12.592	0.282	0.282	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.891	-0.928	7.460	-32.679	-32.679	0.000	0.000	0.000	0.000
28	A	40	VAL	0	0.028	0.025	8.402	0.345	0.345	0.000	0.000	0.000	0.000
29	A	41	PRO	0	-0.025	-0.015	4.843	-8.542	-8.542	0.000	0.000	0.000	0.000
32	A	44	PRO	0	-0.059	-0.011	6.611	-0.818	-0.818	0.000	0.000	0.000	0.000
33	A	45	GLN	0	-0.040	-0.046	8.657	4.828	4.828	0.000	0.000	0.000	0.000
34	A	46	ARG	1	0.837	0.906	11.152	20.410	20.410	0.000	0.000	0.000	0.000
35	A	47	ILE	0	0.046	0.035	12.398	-0.189	-0.189	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.027	-0.012	14.674	1.379	1.379	0.000	0.000	0.000	0.000
37	A	49	VAL	0	-0.018	-0.016	17.843	-0.599	-0.599	0.000	0.000	0.000	0.000
38	A	50	PHE	0	-0.005	-0.017	20.154	0.725	0.725	0.000	0.000	0.000	0.000
39	A	51	ASP	-1	-0.870	-0.924	21.946	-13.180	-13.180	0.000	0.000	0.000	0.000
40	A	52	MET	0	0.029	0.012	22.556	-0.590	-0.590	0.000	0.000	0.000	0.000
41	A	53	ALA	0	-0.005	0.016	23.914	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.003	-0.009	18.658	-0.478	-0.478	0.000	0.000	0.000	0.000
43	A	55	LEU	0	-0.010	0.005	19.188	-0.690	-0.690	0.000	0.000	0.000	0.000
44	A	56	ASP	-1	-0.726	-0.837	20.544	-13.259	-13.259	0.000	0.000	0.000	0.000
45	A	57	THR	0	-0.045	-0.035	17.876	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.029	-0.017	15.072	-0.813	-0.813	0.000	0.000	0.000	0.000
47	A	59	GLY	0	0.040	0.019	17.179	-0.560	-0.560	0.000	0.000	0.000	0.000
48	A	60	ALA	0	-0.032	-0.018	19.798	0.003	0.003	0.000	0.000	0.000	0.000
49	A	61	LEU	0	-0.088	-0.036	15.438	0.080	0.080	0.000	0.000	0.000	0.000
50	A	62	GLY	0	-0.040	-0.020	15.759	-1.167	-1.167	0.000	0.000	0.000	0.000
51	A	63	GLY	0	-0.028	-0.011	14.832	-0.767	-0.767	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.941	-0.975	15.386	-16.185	-16.185	0.000	0.000	0.000	0.000
53	A	65	ILE	0	-0.053	-0.022	16.293	-1.110	-1.110	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.043	0.012	17.023	0.783	0.783	0.000	0.000	0.000	0.000
55	A	67	GLY	0	0.017	-0.003	18.922	0.732	0.732	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.043	0.019	20.888	-0.647	-0.647	0.000	0.000	0.000	0.000
57	A	69	PRO	0	-0.045	-0.013	23.660	0.400	0.400	0.000	0.000	0.000	0.000
58	A	70	LEU	0	0.064	0.030	25.700	0.178	0.178	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.954	-0.972	28.845	-9.622	-9.622	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.116	-0.067	29.803	0.304	0.304	0.000	0.000	0.000	0.000
61	A	73	VAL	0	0.012	0.014	26.130	-0.197	-0.197	0.000	0.000	0.000	0.000
62	A	74	PRO	0	-0.022	-0.016	28.028	0.396	0.396	0.000	0.000	0.000	0.000
63	A	75	ASP	-1	-0.858	-0.929	29.567	-9.660	-9.660	0.000	0.000	0.000	0.000
64	A	76	TYR	0	-0.120	-0.089	28.225	0.087	0.087	0.000	0.000	0.000	0.000
65	A	77	LEU	0	-0.018	-0.013	24.775	-0.328	-0.328	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.914	-0.958	25.252	-10.994	-10.994	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-1.026	-1.006	25.142	-11.989	-11.989	0.000	0.000	0.000	0.000
68	A	80	TYR	0	0.024	0.027	20.972	-0.515	-0.515	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.060	-0.026	20.825	-0.918	-0.918	0.000	0.000	0.000	0.000
70	A	82	ALA	0	0.051	0.044	19.854	0.204	0.204	0.000	0.000	0.000	0.000
71	A	83	ASP	-1	-0.952	-0.989	21.902	-12.386	-12.386	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-1.039	-1.026	21.903	-14.030	-14.030	0.000	0.000	0.000	0.000
73	A	85	ALA	0	-0.010	0.015	22.479	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	PHE	0	-0.051	-0.030	19.806	0.717	0.717	0.000	0.000	0.000	0.000
75	A	87	ASN	0	0.007	-0.004	24.386	-0.355	-0.355	0.000	0.000	0.000	0.000
76	A	88	ALA	0	0.003	0.005	23.011	0.016	0.016	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.015	0.010	24.852	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	90	THR	0	0.003	-0.011	28.265	0.230	0.230	0.000	0.000	0.000	0.000
79	A	91	LEU	0	0.037	0.003	28.191	-0.299	-0.299	0.000	0.000	0.000	0.000
80	A	92	PHE	0	-0.037	-0.021	28.949	-0.106	-0.106	0.000	0.000	0.000	0.000
81	A	93	GLU	-1	-0.951	-0.978	29.241	-9.737	-9.737	0.000	0.000	0.000	0.000
82	A	94	ALA	0	0.041	0.026	24.874	-0.167	-0.167	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.875	-0.942	26.540	-10.995	-10.995	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.007	-0.007	23.939	-0.454	-0.454	0.000	0.000	0.000	0.000
85	A	97	ILE	0	-0.013	-0.008	24.095	-0.345	-0.345	0.000	0.000	0.000	0.000
86	A	98	ALA	0	-0.033	-0.010	25.318	-0.178	-0.178	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.001	-0.011	19.687	-0.501	-0.501	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.957	-0.975	20.107	-14.159	-14.159	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.090	-0.050	20.678	-0.447	-0.447	0.000	0.000	0.000	0.000
90	A	102	GLN	0	-0.001	0.007	19.631	-0.562	-0.562	0.000	0.000	0.000	0.000
91	A	103	GLN	0	-0.102	-0.033	15.824	-0.570	-0.570	0.000	0.000	0.000	0.000
92	A	104	PRO	0	0.017	0.024	14.728	-0.895	-0.895	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.849	-0.922	9.196	-30.464	-30.464	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.027	-0.018	10.434	-2.460	-2.460	0.000	0.000	0.000	0.000
95	A	107	ILE	0	-0.002	0.015	12.386	1.493	1.493	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.002	-0.004	15.968	-0.590	-0.590	0.000	0.000	0.000	0.000
97	A	109	VAL	0	0.006	0.010	17.816	0.870	0.870	0.000	0.000	0.000	0.000
98	A	110	GLY	0	0.041	0.013	21.304	-0.494	-0.494	0.000	0.000	0.000	0.000
99	A	111	GLY	0	-0.004	0.001	24.053	0.377	0.377	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.850	0.927	27.815	10.208	10.208	0.000	0.000	0.000	0.000
101	A	113	SER	0	0.040	0.021	25.049	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	114	SER	0	-0.059	-0.032	24.773	-0.183	-0.183	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.006	-0.009	25.300	-0.291	-0.291	0.000	0.000	0.000	0.000
104	A	116	LEU	0	-0.035	-0.018	24.749	0.118	0.118	0.000	0.000	0.000	0.000
105	A	117	TRP	0	-0.045	-0.032	18.193	0.174	0.174	0.000	0.000	0.000	0.000
106	A	118	ALA	0	-0.021	-0.017	21.328	-0.648	-0.648	0.000	0.000	0.000	0.000
107	A	119	ASP	-1	-0.856	-0.939	22.127	-12.650	-12.650	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.014	-0.002	19.875	-0.285	-0.285	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.001	-0.001	16.645	-1.779	-1.779	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-1.026	-1.003	17.831	-13.973	-13.973	0.000	0.000	0.000	0.000
111	A	123	ILE	0	-0.065	-0.015	17.716	-0.142	-0.142	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.004	-0.001	13.811	-0.933	-0.933	0.000	0.000	0.000	0.000
113	A	125	PRO	0	-0.044	-0.006	10.381	1.027	1.027	0.000	0.000	0.000	0.000
114	A	126	THR	0	0.040	0.009	13.571	-0.193	-0.193	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.025	-0.014	13.400	0.198	0.198	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.752	-0.841	16.739	-13.342	-13.342	0.000	0.000	0.000	0.000
117	A	129	LEU	0	-0.014	-0.003	16.419	-0.253	-0.253	0.000	0.000	0.000	0.000
118	A	130	SER	0	-0.014	-0.044	20.471	0.692	0.692	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.027	-0.007	23.845	-0.230	-0.230	0.000	0.000	0.000	0.000
120	A	132	ARG	1	0.843	0.902	19.356	15.414	15.414	0.000	0.000	0.000	0.000
121	A	133	GLY	0	-0.007	0.000	26.137	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	134	SER	0	-0.018	0.006	27.911	0.345	0.345	0.000	0.000	0.000	0.000
123	A	135	TYR	0	0.012	-0.015	26.994	-0.394	-0.394	0.000	0.000	0.000	0.000
124	A	136	LEU	0	0.013	0.010	26.332	-0.359	-0.359	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.816	-0.924	24.083	-12.181	-12.181	0.000	0.000	0.000	0.000
126	A	138	THR	0	-0.011	-0.007	22.334	-0.725	-0.725	0.000	0.000	0.000	0.000
127	A	139	LEU	0	0.020	0.018	21.545	-0.761	-0.761	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.892	-0.940	20.961	-13.643	-13.643	0.000	0.000	0.000	0.000
129	A	141	GLN	0	-0.044	-0.016	18.094	-1.301	-1.301	0.000	0.000	0.000	0.000
130	A	142	ASN	0	0.004	-0.006	16.653	-1.852	-1.852	0.000	0.000	0.000	0.000
131	A	143	THR	0	0.027	0.000	16.561	-1.096	-1.096	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.027	-0.023	14.193	-1.057	-1.057	0.000	0.000	0.000	0.000
133	A	145	PHE	0	-0.092	-0.047	10.196	-2.048	-2.048	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.040	0.012	11.542	-2.573	-2.573	0.000	0.000	0.000	0.000
135	A	147	GLY	0	0.075	0.040	12.094	-1.235	-1.235	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.867	0.941	7.329	29.794	29.794	0.000	0.000	0.000	0.000
137	A	149	VAL	0	-0.069	-0.033	7.587	-5.208	-5.208	0.000	0.000	0.000	0.000
138	A	150	LEU	0	0.040	0.013	7.723	-4.160	-4.160	0.000	0.000	0.000	0.000
139	A	151	GLY	0	-0.039	0.008	8.825	0.371	0.371	0.000	0.000	0.000	0.000
140	A	152	ALA	0	0.023	0.009	9.420	2.030	2.030	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.898	-0.972	9.272	-28.024	-28.024	0.000	0.000	0.000	0.000
142	A	154	ALA	0	-0.032	-0.024	13.795	1.280	1.280	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.881	-0.939	16.577	-14.007	-14.007	0.000	0.000	0.000	0.000
144	A	156	ALA	0	0.021	0.007	16.043	0.826	0.826	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-1.003	-1.005	17.701	-15.364	-15.364	0.000	0.000	0.000	0.000
146	A	158	SER	0	-0.076	-0.028	19.912	1.098	1.098	0.000	0.000	0.000	0.000
147	A	159	VAL	0	0.043	0.003	20.603	0.719	0.719	0.000	0.000	0.000	0.000
148	A	160	LEU	0	-0.002	0.006	20.037	0.553	0.553	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.007	0.011	23.473	0.624	0.624	0.000	0.000	0.000	0.000
150	A	162	GLU	-1	-0.899	-0.931	25.972	-11.146	-11.146	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.014	0.010	24.859	0.489	0.489	0.000	0.000	0.000	0.000
152	A	164	GLU	-1	-0.970	-0.975	27.335	-10.783	-10.783	0.000	0.000	0.000	0.000
153	A	165	ALA	0	-0.045	-0.026	29.078	0.460	0.460	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.067	0.028	31.405	0.373	0.373	0.000	0.000	0.000	0.000
155	A	167	ILE	0	0.010	-0.002	29.513	0.353	0.353	0.000	0.000	0.000	0.000
156	A	168	ALA	0	-0.060	-0.028	33.264	0.351	0.351	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.972	-0.982	35.195	-8.306	-8.306	0.000	0.000	0.000	0.000
158	A	170	ALA	0	0.039	0.013	36.324	0.296	0.296	0.000	0.000	0.000	0.000
159	A	171	LYS	1	0.935	0.975	35.861	8.756	8.756	0.000	0.000	0.000	0.000
160	A	172	ALA	0	-0.063	-0.017	38.757	0.254	0.254	0.000	0.000	0.000	0.000
161	A	173	ALA	0	0.048	0.019	41.054	0.233	0.233	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.022	0.010	41.101	0.240	0.240	0.000	0.000	0.000	0.000
163	A	175	THR	0	-0.113	-0.064	42.091	0.194	0.194	0.000	0.000	0.000	0.000
164	A	176	GLU	-1	-1.040	-1.018	44.638	-6.650	-6.650	0.000	0.000	0.000	0.000
165	A	177	ALA	0	0.010	0.007	46.521	0.183	0.183	0.000	0.000	0.000	0.000
166	A	178	SER	0	-0.035	-0.005	47.314	0.218	0.218	0.000	0.000	0.000	0.000
167	A	179	GLY	0	-0.016	-0.004	48.843	0.013	0.013	0.000	0.000	0.000	0.000
168	A	180	THR	0	-0.013	-0.020	48.962	-0.141	-0.141	0.000	0.000	0.000	0.000
169	A	181	GLY	0	0.059	0.018	47.215	0.083	0.083	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.026	-0.013	46.823	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	183	GLY	0	0.053	0.037	43.360	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	184	ILE	0	-0.040	-0.029	44.377	0.097	0.097	0.000	0.000	0.000	0.000
173	A	185	MET	0	0.007	0.012	38.418	-0.166	-0.166	0.000	0.000	0.000	0.000
174	A	186	VAL	0	-0.023	-0.015	43.811	0.164	0.164	0.000	0.000	0.000	0.000
175	A	187	SER	0	-0.047	-0.046	44.463	-0.208	-0.208	0.000	0.000	0.000	0.000
176	A	188	GLY	0	0.044	0.017	46.317	0.122	0.122	0.000	0.000	0.000	0.000
177	A	189	GLY	0	-0.069	-0.038	49.237	0.134	0.134	0.000	0.000	0.000	0.000
178	A	190	GLN	0	-0.031	-0.012	49.547	0.032	0.032	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.024	0.011	48.574	-0.131	-0.131	0.000	0.000	0.000	0.000
180	A	192	SER	0	0.014	0.006	45.324	0.020	0.020	0.000	0.000	0.000	0.000
181	A	193	ALA	0	0.015	0.011	45.942	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	194	LEU	0	-0.012	0.012	40.136	-0.097	-0.097	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.051	-0.027	41.321	0.159	0.159	0.000	0.000	0.000	0.000
184	A	196	PRO	0	0.064	0.034	39.672	-0.168	-0.168	0.000	0.000	0.000	0.000
185	A	197	ASN	0	-0.010	-0.015	33.906	0.334	0.334	0.000	0.000	0.000	0.000
186	A	198	THR	0	-0.057	-0.020	37.810	0.041	0.041	0.000	0.000	0.000	0.000
187	A	199	GLY	0	-0.022	-0.010	36.907	0.034	0.034	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.006	-0.018	31.096	0.127	0.127	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.836	-0.918	31.833	-9.613	-9.613	0.000	0.000	0.000	0.000
190	A	202	PRO	0	0.042	0.023	29.446	0.136	0.136	0.000	0.000	0.000	0.000
191	A	203	ARG	1	0.821	0.911	31.506	8.886	8.886	0.000	0.000	0.000	0.000
192	A	204	GLY	0	-0.047	-0.016	34.464	0.156	0.156	0.000	0.000	0.000	0.000
193	A	205	ALA	0	0.021	0.005	31.575	0.147	0.147	0.000	0.000	0.000	0.000
194	A	206	ARG	1	0.905	0.969	32.682	9.694	9.694	0.000	0.000	0.000	0.000
195	A	207	GLY	0	-0.025	-0.014	34.040	0.118	0.118	0.000	0.000	0.000	0.000
196	A	208	GLY	0	0.038	0.021	36.835	0.181	0.181	0.000	0.000	0.000	0.000
197	A	209	LEU	0	0.009	0.012	31.765	0.113	0.113	0.000	0.000	0.000	0.000
198	A	210	ILE	0	0.042	0.022	35.507	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	211	TYR	0	-0.042	-0.035	38.681	0.213	0.213	0.000	0.000	0.000	0.000
200	A	212	ASP	-1	-0.840	-0.935	35.222	-8.672	-8.672	0.000	0.000	0.000	0.000
201	A	213	VAL	0	-0.051	-0.010	31.973	-0.137	-0.137	0.000	0.000	0.000	0.000
202	A	214	PHE	0	0.032	-0.005	33.262	0.071	0.071	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.031	-0.004	37.356	0.175	0.175	0.000	0.000	0.000	0.000
204	A	216	VAL	0	0.007	0.012	39.985	0.227	0.227	0.000	0.000	0.000	0.000
205	A	217	GLN	0	-0.043	-0.028	43.041	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	218	PRO	0	0.005	-0.008	44.011	0.082	0.082	0.000	0.000	0.000	0.000
207	A	219	VAL	0	-0.036	-0.003	46.594	0.111	0.111	0.000	0.000	0.000	0.000
208	A	220	LEU	0	-0.047	-0.034	49.085	0.179	0.179	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.950	-0.976	48.102	-6.440	-6.440	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.859	-0.936	46.818	-7.043	-7.043	0.000	0.000	0.000	0.000
211	A	223	ILE	0	-0.009	-0.008	45.565	0.129	0.129	0.000	0.000	0.000	0.000
212	A	224	LYS	1	0.923	0.973	40.778	7.892	7.892	0.000	0.000	0.000	0.000
213	A	225	ALA	0	-0.016	-0.010	46.412	0.054	0.054	0.000	0.000	0.000	0.000
214	A	226	ALA	0	-0.045	-0.018	49.542	0.114	0.114	0.000	0.000	0.000	0.000
215	A	227	THR	0	-0.005	-0.004	47.642	0.104	0.104	0.000	0.000	0.000	0.000
216	A	228	HIS	0	-0.086	-0.044	50.241	0.010	0.010	0.000	0.000	0.000	0.000
217	A	229	GLY	0	-0.012	0.001	46.273	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.928	-0.943	46.619	-6.788	-6.788	0.000	0.000	0.000	0.000
219	A	231	PRO	0	-0.038	-0.033	48.792	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	232	ILE	0	-0.042	-0.016	49.938	0.119	0.119	0.000	0.000	0.000	0.000
221	A	233	SER	0	-0.044	-0.050	52.300	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	234	PHE	0	0.054	0.007	53.473	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	235	GLU	-1	-0.848	-0.916	56.372	-5.489	-5.489	0.000	0.000	0.000	0.000
224	A	236	PHE	0	-0.010	0.011	50.851	0.046	0.046	0.000	0.000	0.000	0.000
225	A	237	LEU	0	0.019	-0.009	51.209	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	238	LEU	0	-0.028	-0.006	54.896	0.033	0.033	0.000	0.000	0.000	0.000
227	A	239	GLU	-1	-0.949	-0.967	57.956	-5.550	-5.550	0.000	0.000	0.000	0.000
228	A	240	HIS	1	0.771	0.865	53.977	5.865	5.865	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.790	-0.855	55.026	-5.718	-5.718	0.000	0.000	0.000	0.000
230	A	242	PRO	0	-0.015	0.007	50.683	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	243	GLN	0	-0.024	-0.010	51.640	0.090	0.090	0.000	0.000	0.000	0.000
232	A	244	TRP	0	0.012	-0.002	47.750	0.013	0.013	0.000	0.000	0.000	0.000
233	A	245	LEU	0	-0.053	-0.021	48.491	-0.054	-0.054	0.000	0.000	0.000	0.000
234	A	246	TRP	0	0.062	0.026	41.761	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	247	VAL	0	-0.018	-0.016	44.415	0.012	0.012	0.000	0.000	0.000	0.000
236	A	248	VAL	0	0.049	0.033	38.703	-0.112	-0.112	0.000	0.000	0.000	0.000
237	A	249	ASP	-1	-0.808	-0.907	41.806	-7.144	-7.144	0.000	0.000	0.000	0.000
238	A	250	ARG	1	0.968	0.964	39.580	7.581	7.581	0.000	0.000	0.000	0.000
239	A	251	ASP	-1	-0.772	-0.840	40.724	-7.350	-7.350	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.033	-0.025	42.085	-0.067	-0.067	0.000	0.000	0.000	0.000
241	A	253	ALA	0	-0.016	-0.005	36.980	-0.128	-0.128	0.000	0.000	0.000	0.000
242	A	254	THR	0	-0.063	-0.054	37.037	-0.173	-0.173	0.000	0.000	0.000	0.000
243	A	255	GLY	0	0.015	0.033	38.871	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	256	ALA	0	-0.038	-0.014	41.108	0.109	0.109	0.000	0.000	0.000	0.000
245	A	257	GLU	-1	-0.927	-0.972	43.968	-6.690	-6.690	0.000	0.000	0.000	0.000
246	A	258	GLY	0	-0.081	-0.044	46.798	0.089	0.089	0.000	0.000	0.000	0.000
247	A	259	ALA	0	0.001	0.020	47.006	0.154	0.154	0.000	0.000	0.000	0.000
248	A	260	GLN	0	-0.062	-0.040	49.091	0.075	0.075	0.000	0.000	0.000	0.000
249	A	261	ALA	0	0.050	0.022	47.506	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	262	ALA	0	0.057	0.006	46.427	0.171	0.171	0.000	0.000	0.000	0.000
251	A	263	LYS	1	0.936	0.964	48.379	6.416	6.416	0.000	0.000	0.000	0.000
252	A	264	VAL	0	-0.043	-0.023	50.351	0.123	0.123	0.000	0.000	0.000	0.000
253	A	265	VAL	0	-0.015	0.014	50.583	0.117	0.117	0.000	0.000	0.000	0.000
254	A	266	LEU	0	-0.007	-0.013	49.143	0.097	0.097	0.000	0.000	0.000	0.000
255	A	267	ASP	-1	-0.916	-0.920	53.454	-5.583	-5.583	0.000	0.000	0.000	0.000
256	A	268	ASN	0	0.011	-0.004	56.027	0.164	0.164	0.000	0.000	0.000	0.000
257	A	269	GLU	-1	-0.959	-0.983	59.130	-5.067	-5.067	0.000	0.000	0.000	0.000
258	A	270	ILE	0	-0.064	-0.018	59.106	0.097	0.097	0.000	0.000	0.000	0.000
259	A	271	VAL	0	0.057	0.028	54.088	0.008	0.008	0.000	0.000	0.000	0.000
260	A	272	ASN	0	-0.030	-0.028	57.226	-0.089	-0.089	0.000	0.000	0.000	0.000
261	A	273	ARG	1	0.802	0.895	59.290	5.232	5.232	0.000	0.000	0.000	0.000
262	A	274	THR	0	-0.025	-0.003	56.195	0.016	0.016	0.000	0.000	0.000	0.000
263	A	275	THR	0	-0.025	-0.026	56.157	0.053	0.053	0.000	0.000	0.000	0.000
264	A	276	ALA	0	0.001	0.009	52.237	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	277	ALA	0	-0.022	-0.004	53.650	-0.072	-0.072	0.000	0.000	0.000	0.000
266	A	278	THR	0	-0.071	-0.048	55.750	0.050	0.050	0.000	0.000	0.000	0.000
267	A	279	GLU	-1	-0.956	-0.997	55.539	-5.512	-5.512	0.000	0.000	0.000	0.000
268	A	280	ASP	-1	-0.919	-0.926	52.198	-6.373	-6.373	0.000	0.000	0.000	0.000
269	A	281	HIS	1	0.842	0.932	50.731	6.100	6.100	0.000	0.000	0.000	0.000
270	A	282	VAL	0	0.041	0.024	49.076	-0.077	-0.077	0.000	0.000	0.000	0.000
271	A	283	LEU	0	-0.001	0.009	44.278	0.025	0.025	0.000	0.000	0.000	0.000
272	A	284	TYR	0	-0.040	-0.035	44.002	0.035	0.035	0.000	0.000	0.000	0.000
273	A	285	LEU	0	0.031	0.027	38.734	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	286	ASN	0	0.015	0.004	35.533	0.017	0.017	0.000	0.000	0.000	0.000
275	A	287	PRO	0	-0.014	-0.017	36.571	-0.209	-0.209	0.000	0.000	0.000	0.000
276	A	288	THR	0	0.054	0.015	32.206	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	289	ALA	0	0.047	0.034	31.766	-0.268	-0.268	0.000	0.000	0.000	0.000
278	A	290	TRP	0	-0.014	-0.023	31.998	-0.302	-0.302	0.000	0.000	0.000	0.000
279	A	291	TYR	0	-0.056	-0.033	34.587	0.042	0.042	0.000	0.000	0.000	0.000
280	A	292	ILE	0	-0.026	-0.009	30.775	-0.102	-0.102	0.000	0.000	0.000	0.000
281	A	293	VAL	0	-0.010	0.001	26.958	-0.234	-0.234	0.000	0.000	0.000	0.000
282	A	294	PHE	0	-0.032	-0.025	28.194	-0.259	-0.259	0.000	0.000	0.000	0.000
283	A	295	GLY	0	0.070	0.018	26.198	-0.050	-0.050	0.000	0.000	0.000	0.000
284	A	296	GLY	0	0.078	0.043	23.185	0.013	0.013	0.000	0.000	0.000	0.000
285	A	297	VAL	0	-0.011	0.018	21.416	0.541	0.541	0.000	0.000	0.000	0.000
286	A	298	GLU	-1	-0.801	-0.919	24.564	-11.069	-11.069	0.000	0.000	0.000	0.000
287	A	299	THR	0	-0.069	-0.035	27.034	0.722	0.722	0.000	0.000	0.000	0.000
288	A	300	THR	0	-0.016	-0.021	26.867	0.505	0.505	0.000	0.000	0.000	0.000
289	A	301	ARG	1	0.799	0.888	24.422	12.615	12.615	0.000	0.000	0.000	0.000
290	A	302	ILE	0	-0.003	-0.002	30.577	0.462	0.462	0.000	0.000	0.000	0.000
291	A	303	MET	0	-0.076	-0.033	31.600	0.258	0.258	0.000	0.000	0.000	0.000
292	A	304	ILE	0	-0.011	0.000	30.810	0.300	0.300	0.000	0.000	0.000	0.000
293	A	305	ASP	-1	-0.934	-0.963	34.697	-8.322	-8.322	0.000	0.000	0.000	0.000
294	A	306	ASP	-1	-0.810	-0.913	36.842	-8.340	-8.340	0.000	0.000	0.000	0.000
295	A	307	VAL	0	-0.066	-0.032	37.750	0.289	0.289	0.000	0.000	0.000	0.000
296	A	308	LEU	0	0.032	0.013	37.189	0.277	0.277	0.000	0.000	0.000	0.000
297	A	309	GLN	0	-0.045	-0.013	40.740	0.409	0.409	0.000	0.000	0.000	0.000
298	A	310	VAL	0	-0.028	-0.019	43.438	0.206	0.206	0.000	0.000	0.000	0.000
299	A	311	ALA	0	-0.030	-0.006	44.414	0.166	0.166	0.000	0.000	0.000	0.000
300	A	312	ALA	0	-0.102	-0.050	46.216	0.105	0.105	0.000	0.000	0.000	0.000
301	A	313	ARG	0	-0.120	-0.064	47.152	0.436	0.436	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)