FMO DATABASE

FMODB ID: 5G1ZZ

Calculation Name: 1MLA-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MLA

Chain ID: A

ChEMBL ID:

UniProt ID: P0AAI9

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4146805.490159
FMO2-HF: Nuclear repulsion	4033103.337756
FMO2-HF: Total energy	-113702.152402
FMO2-MP2: Total energy	-114028.231018

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-281.266	-279.321	34.098	-17.933	-18.112	-0.182

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.739 / q_NPA : 0.856

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	5	ALA	0	0.013	0.011	3.611	2.410	4.289	-0.002	-0.899	-0.977	-0.002
84	A	86	ALA	0	-0.009	-0.006	2.377	1.099	2.386	1.710	-1.075	-1.922	0.004
85	A	87	MET	0	-0.034	-0.010	4.321	1.853	2.120	-0.001	-0.041	-0.225	0.000
265	A	267	GLN	0	-0.064	-0.021	3.835	1.773	2.055	-0.001	-0.086	-0.195	0.000
266	A	268	GLY	0	0.022	0.015	2.104	-13.324	-13.313	4.357	-1.825	-2.544	-0.027
267	A	269	VAL	0	-0.092	-0.040	1.962	-37.734	-36.431	9.458	-5.149	-5.613	-0.057
268	A	270	GLU	-1	-0.850	-0.921	1.717	-116.945	-120.232	18.578	-8.830	-6.461	-0.100
269	A	271	HIS	0	0.005	0.028	4.508	8.735	8.938	-0.001	-0.028	-0.175	0.000
4	A	6	PHE	0	-0.003	-0.001	6.001	1.157	1.157	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.007	-0.006	9.673	1.012	1.012	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.048	0.007	12.629	0.674	0.674	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.008	0.005	16.115	0.219	0.219	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.043	0.028	19.297	0.346	0.346	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.022	0.011	22.497	0.319	0.319	0.000	0.000	0.000	0.000
10	A	12	GLY	0	-0.022	-0.003	25.988	-0.144	-0.144	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.052	-0.026	23.124	-0.118	-0.118	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.018	0.007	25.207	-0.617	-0.617	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.014	-0.026	27.803	0.195	0.195	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.010	-0.003	30.190	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.002	0.011	32.014	0.013	0.013	0.000	0.000	0.000	0.000
16	A	18	MET	0	-0.058	-0.001	26.455	-0.440	-0.440	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.018	-0.008	22.697	0.061	0.061	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.055	0.050	26.246	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.890	-0.955	26.586	-10.961	-10.961	0.000	0.000	0.000	0.000
20	A	22	MET	0	-0.068	-0.008	20.064	-0.153	-0.153	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.003	-0.001	25.029	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.020	-0.010	27.839	0.139	0.139	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.061	-0.028	25.037	0.158	0.158	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.027	-0.020	21.077	-0.299	-0.299	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.072	0.033	25.829	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.033	0.026	22.867	0.105	0.105	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.008	0.011	23.769	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.848	-0.927	26.068	-9.533	-9.533	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.945	-0.970	28.146	-10.342	-10.342	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.002	-0.018	23.925	0.073	0.073	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.025	-0.004	26.217	0.070	0.070	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.016	0.021	29.500	0.292	0.292	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.816	-0.872	27.370	-10.664	-10.664	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.032	0.007	28.367	0.176	0.176	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.016	-0.026	30.366	0.254	0.254	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.050	-0.019	33.876	0.283	0.283	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.046	-0.014	31.926	0.201	0.201	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.039	-0.031	31.563	0.186	0.186	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.021	0.003	35.332	0.208	0.208	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.040	-0.025	34.508	0.158	0.158	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.829	-0.915	35.654	-8.836	-8.836	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.015	-0.003	29.357	0.024	0.024	0.000	0.000	0.000	0.000
43	A	45	TRP	0	-0.011	-0.009	28.424	-0.328	-0.328	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.034	0.012	32.842	-0.078	-0.078	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.009	-0.001	33.268	0.018	0.018	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.059	-0.032	29.083	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.019	-0.019	29.973	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	GLN	0	-0.054	-0.025	34.104	0.350	0.350	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.009	0.021	36.332	0.099	0.099	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.014	-0.012	37.127	0.141	0.141	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.009	-0.017	35.916	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.876	-0.931	35.813	-8.652	-8.652	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.828	-0.896	37.612	-7.782	-7.782	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.013	0.013	30.506	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.029	0.005	32.382	-0.668	-0.668	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.869	0.936	34.003	7.684	7.684	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.036	0.015	30.868	-0.160	-0.160	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.017	-0.023	31.404	-0.323	-0.323	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.037	-0.031	32.911	0.098	0.098	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.035	-0.043	28.480	-0.200	-0.200	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.015	-0.007	27.184	-0.676	-0.676	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.047	0.021	26.483	-0.466	-0.466	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.042	0.044	27.247	-0.280	-0.280	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.042	-0.023	23.711	-0.326	-0.326	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.010	0.018	21.762	-0.560	-0.560	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.008	-0.015	22.506	-0.390	-0.390	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.023	-0.003	23.563	-0.244	-0.244	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.029	-0.047	18.654	-0.348	-0.348	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.014	-0.009	18.661	-0.789	-0.789	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.007	0.012	20.225	-0.213	-0.213	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.016	-0.002	18.066	-0.158	-0.158	0.000	0.000	0.000	0.000
72	A	74	TYR	0	0.015	0.000	12.192	-1.214	-1.214	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.777	0.844	16.805	11.724	11.724	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.004	0.008	19.046	0.100	0.100	0.000	0.000	0.000	0.000
75	A	77	TRP	0	-0.013	-0.010	9.535	0.299	0.299	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.031	-0.022	15.057	-0.733	-0.733	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.018	-0.001	16.727	0.061	0.061	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.068	-0.038	17.486	0.538	0.538	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.005	0.014	16.378	-0.294	-0.294	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.049	0.030	12.651	-1.004	-1.004	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.876	0.931	8.713	24.004	24.004	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.032	0.007	9.251	-0.846	-0.846	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.008	0.013	5.682	-2.830	-2.830	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.004	0.002	7.137	-1.556	-1.556	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.054	0.030	10.104	0.771	0.771	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.043	0.005	12.906	-0.309	-0.309	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.051	0.000	16.217	0.567	0.567	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.016	-0.012	19.442	0.641	0.641	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.012	0.006	22.091	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.047	0.011	18.814	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.820	-0.899	17.559	-15.415	-15.415	0.000	0.000	0.000	0.000
94	A	96	TYR	0	0.065	0.013	18.400	-0.149	-0.149	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.010	0.008	18.225	0.230	0.230	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.015	0.015	14.111	-0.272	-0.272	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.008	-0.002	15.490	-0.248	-0.248	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.015	0.003	17.870	0.195	0.195	0.000	0.000	0.000	0.000
99	A	101	CYS	0	-0.080	-0.036	14.763	0.134	0.134	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.009	0.015	13.840	-0.445	-0.445	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.025	0.023	15.161	0.196	0.196	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.052	-0.008	17.457	0.604	0.604	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.007	0.002	20.108	0.592	0.592	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.762	-0.888	22.462	-11.036	-11.036	0.000	0.000	0.000	0.000
105	A	107	PHE	0	-0.005	-0.006	23.764	-0.125	-0.125	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.025	0.012	25.181	0.127	0.127	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.889	-0.952	27.636	-9.548	-9.548	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.009	-0.008	24.402	0.118	0.118	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.015	-0.012	26.379	0.068	0.068	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.912	0.959	28.445	8.956	8.956	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.001	0.006	26.271	0.163	0.163	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.023	-0.023	25.190	0.082	0.082	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.830	-0.899	28.619	-8.387	-8.387	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.036	-0.022	32.127	0.294	0.294	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.853	0.925	25.442	11.629	11.629	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.031	0.009	31.289	0.094	0.094	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.823	0.902	32.620	8.409	8.409	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.002	-0.010	33.637	0.169	0.169	0.000	0.000	0.000	0.000
119	A	121	MET	0	-0.001	-0.005	29.586	0.024	0.024	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.017	-0.009	34.524	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.829	-0.899	37.186	-7.597	-7.597	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.055	-0.019	36.601	0.149	0.149	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.013	-0.010	38.741	0.103	0.103	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.003	0.005	41.007	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.753	-0.856	41.404	-7.795	-7.795	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.024	-0.011	42.737	0.165	0.165	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.071	-0.035	42.617	0.099	0.099	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.005	0.004	38.780	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.001	0.000	37.520	0.119	0.119	0.000	0.000	0.000	0.000
130	A	132	MET	0	0.007	0.008	29.230	-0.201	-0.201	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.010	0.004	32.978	0.213	0.213	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.005	0.019	29.336	-0.307	-0.307	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.014	0.004	29.985	0.381	0.381	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.032	-0.027	28.439	-0.480	-0.480	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.081	-0.059	28.641	0.393	0.393	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.023	0.014	29.543	0.241	0.241	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.804	-0.879	27.657	-11.036	-11.036	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.838	-0.935	24.034	-12.631	-12.631	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.012	0.003	27.688	0.291	0.291	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.084	-0.069	29.975	0.558	0.558	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.008	-0.002	28.805	0.313	0.313	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.006	-0.008	30.003	0.238	0.238	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.937	0.978	32.043	9.354	9.354	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.038	0.020	35.249	0.251	0.251	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.091	-0.050	33.940	0.146	0.146	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.966	-0.979	35.887	-8.321	-8.321	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.960	-0.992	37.637	-7.789	-7.789	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.019	-0.001	39.264	0.218	0.218	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.014	0.021	39.272	0.113	0.113	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.890	-0.953	41.040	-6.796	-6.796	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.025	-0.006	43.605	0.153	0.153	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.061	-0.032	42.457	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.002	-0.011	36.278	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.012	0.004	35.705	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.040	-0.016	31.391	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	158	PRO	0	0.018	0.013	27.980	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.014	-0.007	27.667	-0.105	-0.105	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.041	-0.021	23.524	-0.254	-0.254	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.072	0.040	21.584	0.333	0.333	0.000	0.000	0.000	0.000
160	A	162	ASN	0	0.007	0.023	20.382	-1.073	-1.073	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.026	-0.008	19.238	-0.902	-0.902	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.094	0.056	19.240	0.908	0.908	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.001	0.015	22.327	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.034	-0.021	23.728	0.273	0.273	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.044	0.027	24.209	-0.516	-0.516	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.022	0.000	26.324	0.442	0.442	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.024	0.012	28.378	-0.169	-0.169	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.016	0.004	31.413	0.057	0.057	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.027	-0.001	33.501	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.079	0.031	36.729	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.898	0.963	40.134	7.128	7.128	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.793	-0.900	41.297	-7.213	-7.213	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.009	0.008	40.255	0.004	0.004	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.024	-0.011	36.144	-0.177	-0.177	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.947	-0.974	38.406	-7.470	-7.470	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.781	0.894	41.141	7.134	7.134	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.053	0.029	36.427	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.000	0.000	36.705	-0.205	-0.205	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.052	-0.026	37.736	-0.066	-0.066	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.041	0.022	39.178	0.009	0.009	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.016	-0.014	34.667	-0.198	-0.198	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.915	0.957	36.518	7.947	7.947	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.041	-0.015	38.386	0.034	0.034	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.007	0.005	36.830	0.072	0.072	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.014	0.007	36.501	-0.210	-0.210	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.041	-0.010	33.641	-0.227	-0.227	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.902	0.948	30.525	10.740	10.740	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.888	0.927	33.212	9.450	9.450	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.076	0.056	33.558	-0.238	-0.238	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.055	-0.028	31.966	0.255	0.255	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.038	0.024	34.162	-0.243	-0.243	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.003	-0.007	30.228	-0.092	-0.092	0.000	0.000	0.000	0.000
193	A	195	PRO	0	-0.019	0.000	33.471	0.218	0.218	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.012	-0.024	32.487	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.023	-0.028	35.728	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.034	0.015	33.789	0.083	0.083	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.006	0.013	34.054	-0.289	-0.289	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.047	-0.016	29.600	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	201	HIS	0	-0.013	0.003	25.373	-0.199	-0.199	0.000	0.000	0.000	0.000
200	A	202	CYS	0	-0.030	0.019	29.172	0.021	0.021	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.071	0.013	32.083	0.077	0.077	0.000	0.000	0.000	0.000
202	A	204	LEU	0	-0.012	-0.019	34.252	0.144	0.144	0.000	0.000	0.000	0.000
203	A	205	MET	0	-0.025	0.018	32.120	0.217	0.217	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.824	0.905	34.001	8.398	8.398	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.036	0.007	34.992	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.014	-0.012	34.013	0.087	0.087	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.003	0.002	31.220	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.822	-0.890	32.747	-8.446	-8.446	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.746	0.873	35.529	8.133	8.133	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.003	-0.001	28.389	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.027	0.009	31.516	-0.161	-0.161	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.037	-0.011	32.576	0.006	0.006	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.805	-0.895	32.688	-8.218	-8.218	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.019	-0.011	26.852	-0.129	-0.129	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.022	-0.003	29.624	-0.181	-0.181	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.758	0.871	32.070	8.227	8.227	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.002	0.022	27.403	0.044	0.044	0.000	0.000	0.000	0.000
218	A	220	THR	0	0.001	0.005	26.373	0.043	0.043	0.000	0.000	0.000	0.000
219	A	221	PHE	0	-0.029	-0.019	22.685	-0.310	-0.310	0.000	0.000	0.000	0.000
220	A	222	ASN	0	-0.075	-0.036	21.121	0.629	0.629	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.018	-0.002	17.967	-0.254	-0.254	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.052	-0.013	14.021	0.051	0.051	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.054	-0.043	14.061	-0.507	-0.507	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.003	0.002	8.587	-0.905	-0.905	0.000	0.000	0.000	0.000
225	A	227	PRO	0	-0.014	-0.009	7.809	0.983	0.983	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.037	0.017	10.367	-1.557	-1.557	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.030	-0.019	10.560	0.668	0.668	0.000	0.000	0.000	0.000
228	A	230	ASN	0	0.033	0.019	13.342	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	231	ASN	0	-0.031	-0.051	16.911	0.213	0.213	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.015	0.009	19.000	0.095	0.095	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.787	-0.860	19.094	-12.474	-12.474	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.039	-0.006	13.491	-0.269	-0.269	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.857	0.924	14.376	15.005	15.005	0.000	0.000	0.000	0.000
234	A	236	CYS	0	-0.020	0.000	10.906	-1.002	-1.002	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.883	-0.936	13.522	-13.653	-13.653	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.003	-0.023	14.959	-0.173	-0.173	0.000	0.000	0.000	0.000
237	A	239	ASN	0	0.022	0.012	17.533	0.455	0.455	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.080	0.029	21.359	-0.152	-0.152	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.850	-0.914	23.466	-10.032	-10.032	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.004	0.006	21.625	0.104	0.104	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.005	0.003	18.505	-0.216	-0.216	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.820	0.893	21.986	10.094	10.094	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.832	-0.907	25.388	-10.660	-10.660	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.001	0.006	21.152	0.031	0.031	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.000	-0.009	21.745	0.035	0.035	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.034	-0.010	24.742	0.240	0.240	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.749	0.819	22.898	11.772	11.772	0.000	0.000	0.000	0.000
248	A	250	GLN	0	-0.014	-0.014	21.210	0.641	0.641	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.002	0.007	25.093	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.047	-0.027	28.478	0.280	0.280	0.000	0.000	0.000	0.000
251	A	253	ASN	0	-0.058	-0.027	26.294	0.347	0.347	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.003	0.001	24.823	-0.279	-0.279	0.000	0.000	0.000	0.000
253	A	255	VAL	0	-0.018	0.003	20.501	-0.393	-0.393	0.000	0.000	0.000	0.000
254	A	256	GLN	0	0.027	0.005	18.753	-0.417	-0.417	0.000	0.000	0.000	0.000
255	A	257	TRP	0	-0.002	0.007	13.906	-0.861	-0.861	0.000	0.000	0.000	0.000
256	A	258	THR	0	0.017	-0.021	15.708	-1.273	-1.273	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.986	0.987	15.262	14.344	14.344	0.000	0.000	0.000	0.000
258	A	260	SER	0	-0.002	-0.002	13.255	-0.815	-0.815	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.028	-0.008	11.023	-2.005	-2.005	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.899	-0.956	10.469	-20.838	-20.838	0.000	0.000	0.000	0.000
261	A	263	TYR	0	-0.027	-0.016	9.458	-1.780	-1.780	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.001	-0.017	6.964	-2.154	-2.154	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.015	0.009	5.818	-6.197	-6.197	0.000	0.000	0.000	0.000
264	A	266	ALA	0	-0.034	-0.016	6.405	-3.368	-3.368	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.020	-0.018	6.358	-3.124	-3.124	0.000	0.000	0.000	0.000
271	A	273	TYR	0	0.055	0.020	7.547	2.892	2.892	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.742	-0.858	11.067	-17.316	-17.316	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.001	0.004	12.973	0.748	0.748	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.085	0.032	15.806	0.710	0.710	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.005	0.028	19.528	-0.292	-0.292	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.036	0.016	21.762	-0.171	-0.171	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.868	0.912	19.448	14.871	14.871	0.000	0.000	0.000	0.000
278	A	280	VAL	0	0.046	0.033	20.145	-0.201	-0.201	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.008	-0.015	15.506	-0.085	-0.085	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.008	-0.013	15.344	-1.371	-1.371	0.000	0.000	0.000	0.000
281	A	283	GLY	0	-0.034	-0.015	16.406	-0.393	-0.393	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.096	-0.045	17.484	0.389	0.389	0.000	0.000	0.000	0.000
283	A	285	THR	0	0.026	0.002	11.575	-0.267	-0.267	0.000	0.000	0.000	0.000
284	A	286	LYS	1	0.892	0.937	13.515	20.508	20.508	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.854	0.929	15.523	15.908	15.908	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.074	-0.016	14.436	0.949	0.949	0.000	0.000	0.000	0.000
287	A	289	VAL	0	0.032	-0.005	11.830	0.173	0.173	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.914	-0.946	12.985	-21.692	-21.692	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.056	-0.024	9.347	-0.228	-0.228	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.030	0.011	7.321	-3.480	-3.480	0.000	0.000	0.000	0.000
291	A	293	THR	0	-0.011	-0.032	8.448	3.128	3.128	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.005	-0.017	9.744	-1.706	-1.706	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.032	-0.019	11.998	1.127	1.127	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.014	0.021	13.581	-1.000	-1.000	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.007	0.001	12.009	0.402	0.402	0.000	0.000	0.000	0.000
296	A	298	ASN	0	-0.048	-0.049	16.427	0.727	0.727	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.847	-0.897	20.017	-13.862	-13.862	0.000	0.000	0.000	0.000
298	A	300	PRO	0	0.064	0.015	20.188	-0.826	-0.826	0.000	0.000	0.000	0.000
299	A	301	SER	0	-0.015	-0.020	20.703	-0.278	-0.278	0.000	0.000	0.000	0.000
300	A	302	ALA	0	-0.017	-0.006	16.934	-0.533	-0.533	0.000	0.000	0.000	0.000
301	A	303	MET	0	-0.012	-0.002	15.942	-1.559	-1.559	0.000	0.000	0.000	0.000
302	A	304	ALA	0	-0.006	-0.010	16.108	-0.753	-0.753	0.000	0.000	0.000	0.000
303	A	305	ALA	0	-0.047	-0.018	16.152	-0.121	-0.121	0.000	0.000	0.000	0.000
304	A	306	ALA	0	-0.062	-0.027	11.702	-1.203	-1.203	0.000	0.000	0.000	0.000
305	A	307	LEU	-1	-0.974	-0.964	11.337	-23.397	-23.397	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)