FMO DATABASE

FMODB ID: 3MMRL

Calculation Name: 2QY1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QY1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P6Z9

Base Structure: X-ray

Registration Date: 2025-10-05

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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4956471.514101
FMO2-HF: Nuclear repulsion	4833489.329033
FMO2-HF: Total energy	-122982.185068
FMO2-MP2: Total energy	-123344.929929

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:24:GLY)

Summations of interaction energy for fragment #1(A:24: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.
-67.606	-62.414	10.95	-9.298	-6.844	-0.114

Interaction energy analysis for fragmet #1(A:24:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.884

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	26	VAL	0	0.058	0.029	3.850	5.330	5.993	-0.003	-0.198	-0.462	0.000
130	A	153	TRP	0	-0.001	-0.018	2.550	-6.376	-5.384	1.997	-1.595	-1.394	-0.015
329	A	353	GLU	-2	-1.652	-1.786	1.893	-163.619	-160.082	8.956	-7.505	-4.988	-0.099
4	A	27	GLY	0	0.051	0.028	6.470	2.746	2.746	0.000	0.000	0.000	0.000
5	A	28	TYR	0	0.035	0.008	9.939	-0.862	-0.862	0.000	0.000	0.000	0.000
6	A	29	GLY	0	0.037	0.029	9.346	1.717	1.717	0.000	0.000	0.000	0.000
7	A	30	ALA	0	-0.008	0.006	6.419	-2.430	-2.430	0.000	0.000	0.000	0.000
8	A	31	GLY	0	0.007	-0.003	5.993	4.664	4.664	0.000	0.000	0.000	0.000
9	A	32	THR	0	-0.072	-0.037	7.107	3.699	3.699	0.000	0.000	0.000	0.000
10	A	33	THR	0	-0.009	-0.020	6.018	-4.595	-4.595	0.000	0.000	0.000	0.000
11	A	34	GLY	0	-0.010	0.003	8.027	-0.225	-0.225	0.000	0.000	0.000	0.000
12	A	35	GLY	0	0.003	-0.012	10.735	1.129	1.129	0.000	0.000	0.000	0.000
13	A	36	GLY	0	-0.048	-0.031	9.440	1.052	1.052	0.000	0.000	0.000	0.000
14	A	37	ASN	0	-0.023	-0.017	10.524	-1.544	-1.544	0.000	0.000	0.000	0.000
15	A	38	LYS	1	0.901	0.972	12.817	17.742	17.742	0.000	0.000	0.000	0.000
16	A	39	VAL	0	0.027	0.005	15.116	-0.812	-0.812	0.000	0.000	0.000	0.000
17	A	40	PRO	0	-0.034	-0.018	14.642	0.310	0.310	0.000	0.000	0.000	0.000
18	A	41	VAL	0	0.017	0.016	17.132	0.813	0.813	0.000	0.000	0.000	0.000
19	A	42	ASN	0	0.003	0.005	19.439	-1.237	-1.237	0.000	0.000	0.000	0.000
20	A	43	VAL	0	0.011	0.010	19.801	0.702	0.702	0.000	0.000	0.000	0.000
21	A	44	ALA	0	0.024	0.012	21.936	-0.462	-0.462	0.000	0.000	0.000	0.000
22	A	45	THR	0	-0.024	-0.034	24.664	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	46	PHE	0	0.024	0.015	24.269	-0.451	-0.451	0.000	0.000	0.000	0.000
24	A	47	GLU	-1	-0.800	-0.901	25.023	-11.103	-11.103	0.000	0.000	0.000	0.000
25	A	48	ALA	0	-0.037	-0.013	25.057	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	49	MET	0	-0.001	0.007	18.728	-0.441	-0.441	0.000	0.000	0.000	0.000
27	A	50	GLN	0	-0.002	-0.006	22.294	-0.571	-0.571	0.000	0.000	0.000	0.000
28	A	51	SER	0	0.024	0.019	24.458	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	52	ALA	0	0.020	0.016	21.849	0.126	0.126	0.000	0.000	0.000	0.000
30	A	53	ILE	0	-0.022	-0.013	19.523	-0.329	-0.329	0.000	0.000	0.000	0.000
31	A	54	ASP	-1	-0.862	-0.921	22.272	-11.451	-11.451	0.000	0.000	0.000	0.000
32	A	55	SER	0	-0.035	-0.039	25.590	0.371	0.371	0.000	0.000	0.000	0.000
33	A	56	TYR	0	-0.028	-0.003	17.834	0.218	0.218	0.000	0.000	0.000	0.000
34	A	57	SER	0	0.026	0.012	22.742	0.117	0.117	0.000	0.000	0.000	0.000
35	A	58	GLY	0	0.013	-0.004	21.337	0.325	0.325	0.000	0.000	0.000	0.000
36	A	59	SER	0	-0.030	-0.007	19.054	-0.211	-0.211	0.000	0.000	0.000	0.000
37	A	60	GLY	0	0.010	0.007	18.268	0.582	0.582	0.000	0.000	0.000	0.000
38	A	61	GLY	0	-0.037	-0.027	15.495	-0.357	-0.357	0.000	0.000	0.000	0.000
39	A	62	LEU	0	0.004	0.004	15.662	0.773	0.773	0.000	0.000	0.000	0.000
40	A	63	VAL	0	-0.014	-0.011	12.469	-1.333	-1.333	0.000	0.000	0.000	0.000
41	A	64	LEU	0	-0.011	0.012	14.915	1.179	1.179	0.000	0.000	0.000	0.000
42	A	65	ASN	0	-0.008	-0.017	15.195	-1.872	-1.872	0.000	0.000	0.000	0.000
43	A	66	TYR	0	0.001	-0.027	16.721	1.284	1.284	0.000	0.000	0.000	0.000
44	A	67	THR	0	-0.009	-0.029	18.766	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	68	GLY	0	0.045	0.033	21.250	0.504	0.504	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.866	0.907	22.445	12.934	12.934	0.000	0.000	0.000	0.000
47	A	70	PHE	0	0.013	0.007	24.867	0.504	0.504	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.811	-0.899	26.343	-10.712	-10.712	0.000	0.000	0.000	0.000
49	A	72	PHE	0	0.006	-0.002	23.261	0.314	0.314	0.000	0.000	0.000	0.000
50	A	73	GLY	0	0.040	0.038	28.959	0.250	0.250	0.000	0.000	0.000	0.000
51	A	74	THR	0	-0.073	-0.054	31.524	0.464	0.464	0.000	0.000	0.000	0.000
52	A	75	ILE	0	-0.042	-0.016	29.789	0.272	0.272	0.000	0.000	0.000	0.000
53	A	76	LYS	1	0.866	0.918	33.811	8.750	8.750	0.000	0.000	0.000	0.000
54	A	77	ASP	-1	-0.835	-0.915	36.556	-8.227	-8.227	0.000	0.000	0.000	0.000
55	A	78	VAL	0	0.007	0.001	32.366	-0.202	-0.202	0.000	0.000	0.000	0.000
56	A	79	CYS	0	-0.063	-0.044	34.571	0.041	0.041	0.000	0.000	0.000	0.000
57	A	80	ALA	0	0.050	0.032	36.869	0.186	0.186	0.000	0.000	0.000	0.000
58	A	81	GLN	0	-0.028	-0.025	30.817	0.317	0.317	0.000	0.000	0.000	0.000
59	A	82	TRP	0	0.042	0.010	33.825	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	83	LYS	1	0.856	0.949	34.963	7.970	7.970	0.000	0.000	0.000	0.000
61	A	84	LEU	0	-0.034	0.004	34.559	0.180	0.180	0.000	0.000	0.000	0.000
62	A	85	PRO	0	0.032	0.013	34.285	-0.194	-0.194	0.000	0.000	0.000	0.000
63	A	86	ALA	0	0.062	0.030	28.992	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	87	LYS	1	0.824	0.928	27.656	10.885	10.885	0.000	0.000	0.000	0.000
65	A	88	THR	0	0.021	0.006	23.475	-0.344	-0.344	0.000	0.000	0.000	0.000
66	A	89	VAL	0	0.007	0.007	20.587	0.340	0.340	0.000	0.000	0.000	0.000
67	A	90	GLN	0	-0.014	-0.023	21.847	-0.493	-0.493	0.000	0.000	0.000	0.000
68	A	91	ILE	0	0.030	0.022	16.455	0.285	0.285	0.000	0.000	0.000	0.000
69	A	92	LYS	1	0.984	0.983	20.614	10.672	10.672	0.000	0.000	0.000	0.000
70	A	93	ASN	0	-0.058	-0.033	23.019	0.103	0.103	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.812	0.920	20.536	12.568	12.568	0.000	0.000	0.000	0.000
72	A	95	SER	0	0.048	0.012	17.096	-0.597	-0.597	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.822	-0.879	13.798	-17.669	-17.669	0.000	0.000	0.000	0.000
74	A	97	VAL	0	0.006	0.011	14.013	0.429	0.429	0.000	0.000	0.000	0.000
75	A	98	THR	0	-0.002	-0.007	10.152	-1.963	-1.963	0.000	0.000	0.000	0.000
76	A	99	ILE	0	0.031	0.026	12.296	1.351	1.351	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.894	0.942	7.236	32.225	32.225	0.000	0.000	0.000	0.000
78	A	101	GLY	0	0.049	0.033	12.810	1.714	1.714	0.000	0.000	0.000	0.000
79	A	102	ALA	0	0.012	0.025	14.325	-1.337	-1.337	0.000	0.000	0.000	0.000
80	A	103	ASN	0	0.006	-0.012	16.406	-0.676	-0.676	0.000	0.000	0.000	0.000
81	A	104	GLY	0	0.011	0.010	17.312	0.964	0.964	0.000	0.000	0.000	0.000
82	A	105	SER	0	-0.064	-0.008	17.501	0.950	0.950	0.000	0.000	0.000	0.000
83	A	106	ALA	0	0.007	-0.005	19.774	-0.427	-0.427	0.000	0.000	0.000	0.000
84	A	107	ALA	0	0.001	0.026	21.007	0.558	0.558	0.000	0.000	0.000	0.000
85	A	108	ASN	0	-0.040	-0.018	22.810	0.250	0.250	0.000	0.000	0.000	0.000
86	A	109	PHE	0	-0.005	-0.025	20.481	0.535	0.535	0.000	0.000	0.000	0.000
87	A	110	GLY	0	0.102	0.063	21.758	-0.589	-0.589	0.000	0.000	0.000	0.000
88	A	111	ILE	0	-0.079	-0.048	16.554	0.067	0.067	0.000	0.000	0.000	0.000
89	A	112	ARG	1	0.858	0.917	19.985	12.014	12.014	0.000	0.000	0.000	0.000
90	A	113	VAL	0	-0.004	0.008	15.821	0.048	0.048	0.000	0.000	0.000	0.000
91	A	114	VAL	0	-0.014	-0.019	19.295	0.318	0.318	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.000	0.003	22.334	0.175	0.175	0.000	0.000	0.000	0.000
93	A	116	ASN	0	0.007	0.016	22.032	-1.018	-1.018	0.000	0.000	0.000	0.000
94	A	117	ALA	0	-0.034	-0.010	18.710	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	118	HIS	1	0.881	0.902	16.048	15.256	15.256	0.000	0.000	0.000	0.000
96	A	119	ASN	0	0.030	0.010	10.795	-2.050	-2.050	0.000	0.000	0.000	0.000
97	A	120	VAL	0	0.007	0.001	11.940	0.526	0.526	0.000	0.000	0.000	0.000
98	A	121	ILE	0	-0.038	-0.013	6.198	-1.990	-1.990	0.000	0.000	0.000	0.000
99	A	122	ILE	0	0.018	0.013	9.751	2.248	2.248	0.000	0.000	0.000	0.000
100	A	123	GLN	0	0.006	-0.010	4.916	1.867	1.867	0.000	0.000	0.000	0.000
101	A	124	ASN	0	0.013	-0.002	10.257	1.556	1.556	0.000	0.000	0.000	0.000
102	A	125	MET	0	-0.009	0.015	12.265	1.724	1.724	0.000	0.000	0.000	0.000
103	A	126	THR	0	0.018	0.008	15.622	-0.622	-0.622	0.000	0.000	0.000	0.000
104	A	127	ILE	0	-0.016	-0.010	17.698	0.607	0.607	0.000	0.000	0.000	0.000
105	A	128	GLY	0	0.049	0.022	20.856	-0.119	-0.119	0.000	0.000	0.000	0.000
106	A	129	LEU	0	-0.039	-0.023	24.230	0.361	0.361	0.000	0.000	0.000	0.000
107	A	130	LEU	0	-0.012	0.025	23.317	0.408	0.408	0.000	0.000	0.000	0.000
108	A	131	GLN	0	-0.005	-0.019	27.729	0.220	0.220	0.000	0.000	0.000	0.000
109	A	132	GLY	0	0.047	0.018	29.780	-0.360	-0.360	0.000	0.000	0.000	0.000
110	A	133	GLY	0	0.034	0.020	32.047	0.188	0.188	0.000	0.000	0.000	0.000
111	A	134	GLU	-1	-0.967	-0.979	30.952	-9.662	-9.662	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.925	-0.961	29.909	-10.111	-10.111	0.000	0.000	0.000	0.000
113	A	136	ALA	0	-0.111	-0.047	28.050	-0.318	-0.318	0.000	0.000	0.000	0.000
114	A	137	ASP	-1	-0.887	-0.955	22.708	-14.159	-14.159	0.000	0.000	0.000	0.000
115	A	138	SER	0	-0.040	-0.025	20.508	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	139	ILE	0	-0.031	-0.028	15.135	-0.728	-0.728	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.009	0.029	18.979	-0.250	-0.250	0.000	0.000	0.000	0.000
118	A	141	LEU	0	0.007	-0.006	14.867	-0.500	-0.500	0.000	0.000	0.000	0.000
119	A	142	GLU	-1	-0.789	-0.906	19.315	-11.641	-11.641	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.067	0.037	22.583	0.041	0.041	0.000	0.000	0.000	0.000
121	A	144	ASN	0	-0.041	-0.020	24.291	0.466	0.466	0.000	0.000	0.000	0.000
122	A	145	SER	0	0.044	0.015	27.665	-0.200	-0.200	0.000	0.000	0.000	0.000
123	A	146	SER	0	-0.056	-0.035	27.186	0.106	0.106	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.069	0.039	24.805	-0.171	-0.171	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.878	-0.943	21.811	-12.213	-12.213	0.000	0.000	0.000	0.000
126	A	149	PRO	0	-0.037	0.001	17.938	-0.375	-0.375	0.000	0.000	0.000	0.000
127	A	150	SER	0	0.039	0.025	15.919	-0.136	-0.136	0.000	0.000	0.000	0.000
128	A	151	LYS	1	0.794	0.901	10.487	26.284	26.284	0.000	0.000	0.000	0.000
129	A	152	ILE	0	0.026	0.024	11.408	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	154	VAL	0	0.019	0.011	8.610	0.825	0.825	0.000	0.000	0.000	0.000
132	A	155	ASP	-1	-0.717	-0.820	5.906	-49.923	-49.923	0.000	0.000	0.000	0.000
133	A	156	HIS	1	0.827	0.883	5.534	44.335	44.335	0.000	0.000	0.000	0.000
134	A	157	ASN	0	-0.020	-0.008	9.787	2.363	2.363	0.000	0.000	0.000	0.000
135	A	158	THR	0	0.012	0.000	13.307	-0.488	-0.488	0.000	0.000	0.000	0.000
136	A	159	VAL	0	-0.009	0.008	16.682	0.358	0.358	0.000	0.000	0.000	0.000
137	A	160	PHE	0	0.012	0.011	19.555	0.242	0.242	0.000	0.000	0.000	0.000
138	A	161	ALA	0	0.032	0.004	23.178	0.184	0.184	0.000	0.000	0.000	0.000
139	A	162	SER	0	0.004	0.013	26.863	0.304	0.304	0.000	0.000	0.000	0.000
140	A	163	LEU	0	0.000	0.012	28.104	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	164	THR	0	-0.039	-0.030	31.351	0.337	0.337	0.000	0.000	0.000	0.000
142	A	165	LYS	1	0.842	0.911	33.276	9.367	9.367	0.000	0.000	0.000	0.000
143	A	167	SER	0	0.011	0.003	38.486	0.059	0.059	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.009	-0.014	41.905	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	169	ALA	0	-0.014	0.005	36.770	0.018	0.018	0.000	0.000	0.000	0.000
146	A	170	GLY	0	0.025	0.017	37.636	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	171	ASP	-1	-0.915	-0.967	35.084	-8.754	-8.754	0.000	0.000	0.000	0.000
148	A	172	ALA	0	-0.020	0.006	32.985	-0.356	-0.356	0.000	0.000	0.000	0.000
149	A	173	SER	0	-0.009	-0.013	33.408	0.157	0.157	0.000	0.000	0.000	0.000
150	A	174	PHE	0	-0.023	-0.028	28.154	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	175	ASP	-1	-0.805	-0.888	27.059	-11.520	-11.520	0.000	0.000	0.000	0.000
152	A	176	GLY	0	-0.013	0.003	24.123	-0.181	-0.181	0.000	0.000	0.000	0.000
153	A	177	GLY	0	-0.014	0.001	21.142	0.065	0.065	0.000	0.000	0.000	0.000
154	A	178	ILE	0	-0.060	-0.047	14.645	-0.877	-0.877	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.785	-0.888	18.460	-14.020	-14.020	0.000	0.000	0.000	0.000
156	A	180	MET	0	-0.048	-0.018	15.796	-0.520	-0.520	0.000	0.000	0.000	0.000
157	A	181	LYS	1	0.923	0.978	20.876	12.768	12.768	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.826	0.893	23.483	11.304	11.304	0.000	0.000	0.000	0.000
159	A	183	GLY	0	0.035	0.011	23.691	0.230	0.230	0.000	0.000	0.000	0.000
160	A	184	VAL	0	-0.037	0.003	17.506	-0.212	-0.212	0.000	0.000	0.000	0.000
161	A	185	HIS	0	0.004	-0.008	18.045	0.233	0.233	0.000	0.000	0.000	0.000
162	A	186	HIS	0	0.007	0.003	13.885	-0.435	-0.435	0.000	0.000	0.000	0.000
163	A	187	VAL	0	0.026	0.018	12.126	-1.194	-1.194	0.000	0.000	0.000	0.000
164	A	188	THR	0	-0.035	-0.030	7.427	1.817	1.817	0.000	0.000	0.000	0.000
165	A	189	VAL	0	-0.020	0.002	10.067	-0.496	-0.496	0.000	0.000	0.000	0.000
166	A	190	SER	0	0.047	0.013	6.500	0.274	0.274	0.000	0.000	0.000	0.000
167	A	191	TYR	0	-0.012	-0.020	5.391	-1.199	-1.199	0.000	0.000	0.000	0.000
168	A	192	ASN	0	-0.012	-0.011	9.777	1.414	1.414	0.000	0.000	0.000	0.000
169	A	193	TYR	0	-0.016	-0.010	12.751	0.727	0.727	0.000	0.000	0.000	0.000
170	A	194	VAL	0	-0.003	0.000	16.068	0.383	0.383	0.000	0.000	0.000	0.000
171	A	195	TYR	0	0.014	0.000	19.201	0.161	0.161	0.000	0.000	0.000	0.000
172	A	196	ASN	0	0.004	-0.004	22.599	0.094	0.094	0.000	0.000	0.000	0.000
173	A	197	TYR	0	0.008	-0.013	23.620	0.156	0.156	0.000	0.000	0.000	0.000
174	A	198	GLN	0	0.051	0.034	25.698	0.068	0.068	0.000	0.000	0.000	0.000
175	A	199	LYS	1	0.866	0.915	26.146	10.649	10.649	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.011	0.020	19.835	-0.239	-0.239	0.000	0.000	0.000	0.000
177	A	201	ALA	0	0.027	0.009	19.050	-0.678	-0.678	0.000	0.000	0.000	0.000
178	A	202	LEU	0	-0.049	-0.017	21.038	0.476	0.476	0.000	0.000	0.000	0.000
179	A	203	ASN	0	-0.009	-0.010	18.919	-0.146	-0.146	0.000	0.000	0.000	0.000
180	A	204	GLY	0	0.075	0.041	22.490	0.357	0.357	0.000	0.000	0.000	0.000
181	A	205	TYR	0	0.003	-0.018	25.630	0.178	0.178	0.000	0.000	0.000	0.000
182	A	206	SER	0	-0.011	-0.004	28.105	0.390	0.390	0.000	0.000	0.000	0.000
183	A	207	ASP	-1	-0.713	-0.838	30.850	-9.899	-9.899	0.000	0.000	0.000	0.000
184	A	208	SER	0	0.016	0.005	33.247	0.119	0.119	0.000	0.000	0.000	0.000
185	A	209	ASP	-1	-0.787	-0.879	26.883	-11.898	-11.898	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.066	0.018	28.492	-0.447	-0.447	0.000	0.000	0.000	0.000
187	A	211	LYS	1	0.869	0.937	26.319	11.460	11.460	0.000	0.000	0.000	0.000
188	A	212	ASN	0	-0.048	-0.034	22.813	-0.604	-0.604	0.000	0.000	0.000	0.000
189	A	213	SER	0	-0.036	-0.032	24.305	-0.510	-0.510	0.000	0.000	0.000	0.000
190	A	214	ALA	0	0.010	0.002	22.899	-0.232	-0.232	0.000	0.000	0.000	0.000
191	A	215	ALA	0	0.002	0.016	20.217	-0.769	-0.769	0.000	0.000	0.000	0.000
192	A	216	ARG	1	0.774	0.880	16.911	15.191	15.191	0.000	0.000	0.000	0.000
193	A	217	THR	0	0.023	0.013	14.942	-1.044	-1.044	0.000	0.000	0.000	0.000
194	A	218	THR	0	-0.009	0.001	11.374	0.917	0.917	0.000	0.000	0.000	0.000
195	A	219	TYR	0	0.037	0.022	12.103	-1.539	-1.539	0.000	0.000	0.000	0.000
196	A	220	HIS	0	0.019	-0.009	6.483	-1.251	-1.251	0.000	0.000	0.000	0.000
197	A	221	HIS	0	0.035	0.023	9.464	-2.974	-2.974	0.000	0.000	0.000	0.000
198	A	222	ASN	0	-0.030	-0.007	11.624	-0.825	-0.825	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.864	0.919	13.605	17.146	17.146	0.000	0.000	0.000	0.000
200	A	224	PHE	0	0.005	-0.008	16.392	-0.100	-0.100	0.000	0.000	0.000	0.000
201	A	225	GLU	-1	-0.779	-0.881	19.929	-13.710	-13.710	0.000	0.000	0.000	0.000
202	A	226	ASN	0	-0.009	0.000	22.819	0.400	0.400	0.000	0.000	0.000	0.000
203	A	227	VAL	0	0.002	0.011	22.812	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	228	GLU	-1	-0.855	-0.893	26.170	-9.731	-9.731	0.000	0.000	0.000	0.000
205	A	229	SER	0	0.000	-0.017	27.342	0.242	0.242	0.000	0.000	0.000	0.000
206	A	230	ARG	1	0.917	0.960	24.612	11.566	11.566	0.000	0.000	0.000	0.000
207	A	231	VAL	0	0.023	0.046	20.665	-0.556	-0.556	0.000	0.000	0.000	0.000
208	A	232	PRO	0	0.045	0.018	19.636	-0.247	-0.247	0.000	0.000	0.000	0.000
209	A	233	LEU	0	-0.055	-0.030	21.836	0.612	0.612	0.000	0.000	0.000	0.000
210	A	234	GLN	0	-0.025	-0.001	22.490	-0.668	-0.668	0.000	0.000	0.000	0.000
211	A	235	ARG	1	0.811	0.909	24.523	11.336	11.336	0.000	0.000	0.000	0.000
212	A	236	PHE	0	0.018	0.016	25.742	-0.333	-0.333	0.000	0.000	0.000	0.000
213	A	237	GLY	0	0.061	0.039	23.283	-0.414	-0.414	0.000	0.000	0.000	0.000
214	A	238	LEU	0	-0.076	-0.035	20.563	0.331	0.331	0.000	0.000	0.000	0.000
215	A	239	SER	0	-0.022	-0.034	18.126	-0.948	-0.948	0.000	0.000	0.000	0.000
216	A	240	HIS	0	-0.017	0.011	14.152	-0.523	-0.523	0.000	0.000	0.000	0.000
217	A	241	ILE	0	0.010	0.003	15.226	-1.448	-1.448	0.000	0.000	0.000	0.000
218	A	242	TYR	0	0.040	0.018	9.073	1.118	1.118	0.000	0.000	0.000	0.000
219	A	243	ASN	0	-0.015	-0.016	12.969	-2.892	-2.892	0.000	0.000	0.000	0.000
220	A	244	ASN	0	-0.022	-0.013	14.422	-1.772	-1.772	0.000	0.000	0.000	0.000
221	A	245	TYR	0	-0.047	-0.055	15.934	0.762	0.762	0.000	0.000	0.000	0.000
222	A	246	PHE	0	-0.027	-0.014	18.518	-0.193	-0.193	0.000	0.000	0.000	0.000
223	A	247	ASN	0	0.049	0.009	21.799	0.793	0.793	0.000	0.000	0.000	0.000
224	A	248	ASN	0	0.009	-0.003	24.640	0.021	0.021	0.000	0.000	0.000	0.000
225	A	249	VAL	0	0.007	0.003	24.076	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	250	THR	0	0.041	0.003	27.304	0.208	0.208	0.000	0.000	0.000	0.000
227	A	251	THR	0	-0.044	-0.011	30.041	0.505	0.505	0.000	0.000	0.000	0.000
228	A	252	SER	0	-0.054	-0.047	28.283	0.342	0.342	0.000	0.000	0.000	0.000
229	A	253	GLY	0	0.035	0.023	25.066	-0.280	-0.280	0.000	0.000	0.000	0.000
230	A	254	ILE	0	-0.018	0.011	21.037	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	255	ASN	0	-0.001	-0.013	24.338	0.654	0.654	0.000	0.000	0.000	0.000
232	A	256	VAL	0	0.036	0.030	24.558	-0.220	-0.220	0.000	0.000	0.000	0.000
233	A	257	ARG	1	0.864	0.933	27.022	10.936	10.936	0.000	0.000	0.000	0.000
234	A	258	MET	0	-0.017	0.006	28.885	-0.355	-0.355	0.000	0.000	0.000	0.000
235	A	259	GLY	0	0.038	0.016	30.063	-0.211	-0.211	0.000	0.000	0.000	0.000
236	A	260	GLY	0	-0.027	-0.001	26.472	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	261	ILE	0	-0.041	-0.025	24.668	0.348	0.348	0.000	0.000	0.000	0.000
238	A	262	ALA	0	0.053	0.037	21.527	-0.668	-0.668	0.000	0.000	0.000	0.000
239	A	263	LYS	1	0.892	0.963	18.666	15.966	15.966	0.000	0.000	0.000	0.000
240	A	264	ILE	0	-0.008	-0.003	19.183	-1.038	-1.038	0.000	0.000	0.000	0.000
241	A	265	GLU	-1	-0.752	-0.860	17.502	-17.750	-17.750	0.000	0.000	0.000	0.000
242	A	266	SER	0	-0.013	-0.015	17.065	-0.845	-0.845	0.000	0.000	0.000	0.000
243	A	267	ASN	0	-0.023	-0.020	17.555	-1.780	-1.780	0.000	0.000	0.000	0.000
244	A	268	TYR	0	0.004	0.005	18.989	0.722	0.722	0.000	0.000	0.000	0.000
245	A	269	PHE	0	0.012	-0.004	21.089	-0.281	-0.281	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.776	-0.849	24.138	-12.293	-12.293	0.000	0.000	0.000	0.000
247	A	271	ASN	0	-0.062	-0.036	26.636	0.117	0.117	0.000	0.000	0.000	0.000
248	A	272	ILE	0	0.014	0.021	25.060	-0.163	-0.163	0.000	0.000	0.000	0.000
249	A	273	LYS	1	0.964	0.997	28.719	9.269	9.269	0.000	0.000	0.000	0.000
250	A	274	ASN	0	-0.036	-0.045	29.704	-0.087	-0.087	0.000	0.000	0.000	0.000
251	A	275	PRO	0	0.008	0.018	26.315	-0.297	-0.297	0.000	0.000	0.000	0.000
252	A	276	VAL	0	0.034	0.020	24.777	-0.601	-0.601	0.000	0.000	0.000	0.000
253	A	277	THR	0	-0.029	-0.022	27.310	0.609	0.609	0.000	0.000	0.000	0.000
254	A	278	SER	0	0.000	-0.017	28.928	-0.284	-0.284	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.890	0.931	31.458	9.930	9.930	0.000	0.000	0.000	0.000
256	A	280	ASP	-1	-0.851	-0.935	32.869	-9.599	-9.599	0.000	0.000	0.000	0.000
257	A	281	SER	0	-0.082	-0.052	32.832	-0.076	-0.076	0.000	0.000	0.000	0.000
258	A	282	SER	0	-0.039	-0.034	35.004	0.164	0.164	0.000	0.000	0.000	0.000
259	A	283	GLU	-1	-0.897	-0.954	34.631	-8.918	-8.918	0.000	0.000	0.000	0.000
260	A	284	ILE	0	0.016	0.004	33.183	-0.262	-0.262	0.000	0.000	0.000	0.000
261	A	285	GLY	0	-0.021	-0.001	29.157	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	286	TYR	0	-0.015	-0.024	28.213	0.351	0.351	0.000	0.000	0.000	0.000
263	A	287	TRP	0	0.009	-0.019	25.531	-0.576	-0.576	0.000	0.000	0.000	0.000
264	A	288	ASP	-1	-0.812	-0.905	23.511	-12.906	-12.906	0.000	0.000	0.000	0.000
265	A	289	LEU	0	-0.036	-0.019	23.266	-0.785	-0.785	0.000	0.000	0.000	0.000
266	A	290	ILE	0	0.032	0.003	20.915	0.333	0.333	0.000	0.000	0.000	0.000
267	A	291	ASN	0	0.011	-0.005	20.846	-0.119	-0.119	0.000	0.000	0.000	0.000
268	A	292	ASN	0	-0.016	-0.009	21.303	-1.059	-1.059	0.000	0.000	0.000	0.000
269	A	293	TYR	0	0.025	0.018	22.218	0.584	0.584	0.000	0.000	0.000	0.000
270	A	294	VAL	0	-0.016	-0.011	24.028	-0.289	-0.289	0.000	0.000	0.000	0.000
271	A	295	GLY	0	0.035	0.024	26.947	0.284	0.284	0.000	0.000	0.000	0.000
272	A	296	SER	0	0.011	0.001	28.370	0.193	0.193	0.000	0.000	0.000	0.000
273	A	297	GLY	0	0.061	0.017	30.051	-0.305	-0.305	0.000	0.000	0.000	0.000
274	A	298	ILE	0	-0.054	-0.008	28.147	-0.112	-0.112	0.000	0.000	0.000	0.000
275	A	299	THR	0	-0.007	-0.005	31.595	0.420	0.420	0.000	0.000	0.000	0.000
276	A	300	TRP	0	0.034	0.011	30.097	-0.285	-0.285	0.000	0.000	0.000	0.000
277	A	301	GLY	0	-0.002	-0.005	35.161	0.230	0.230	0.000	0.000	0.000	0.000
278	A	302	THR	0	0.016	0.012	36.613	-0.323	-0.323	0.000	0.000	0.000	0.000
279	A	303	PRO	0	-0.046	-0.008	36.420	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	304	ASP	-1	-0.872	-0.924	38.318	-7.638	-7.638	0.000	0.000	0.000	0.000
281	A	305	GLY	0	-0.017	-0.018	40.706	-0.111	-0.111	0.000	0.000	0.000	0.000
282	A	306	SER	0	-0.018	-0.022	42.919	0.147	0.147	0.000	0.000	0.000	0.000
283	A	307	LYS	1	0.854	0.940	37.276	8.650	8.650	0.000	0.000	0.000	0.000
284	A	308	PRO	0	0.023	0.026	37.806	0.026	0.026	0.000	0.000	0.000	0.000
285	A	309	TYR	0	-0.013	-0.025	35.746	-0.280	-0.280	0.000	0.000	0.000	0.000
286	A	310	ALA	0	0.011	0.010	33.357	0.152	0.152	0.000	0.000	0.000	0.000
287	A	311	ASN	0	0.022	0.013	32.552	-0.476	-0.476	0.000	0.000	0.000	0.000
288	A	312	ALA	0	0.026	0.024	29.436	0.224	0.224	0.000	0.000	0.000	0.000
289	A	313	THR	0	-0.020	-0.014	31.308	-0.147	-0.147	0.000	0.000	0.000	0.000
290	A	314	ASN	0	-0.021	-0.018	33.723	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	315	TRP	0	-0.016	-0.017	25.469	-0.227	-0.227	0.000	0.000	0.000	0.000
292	A	316	ILE	0	0.027	0.033	29.349	-0.302	-0.302	0.000	0.000	0.000	0.000
293	A	317	SER	0	0.025	0.006	27.486	-0.163	-0.163	0.000	0.000	0.000	0.000
294	A	318	THR	0	0.001	0.016	29.422	0.243	0.243	0.000	0.000	0.000	0.000
295	A	319	LYS	1	0.868	0.942	28.702	10.783	10.783	0.000	0.000	0.000	0.000
296	A	320	VAL	0	0.016	0.025	26.358	-0.266	-0.266	0.000	0.000	0.000	0.000
297	A	321	PHE	0	-0.024	-0.033	19.742	0.156	0.156	0.000	0.000	0.000	0.000
298	A	322	PRO	0	-0.014	0.000	23.796	0.110	0.110	0.000	0.000	0.000	0.000
299	A	323	GLU	-1	-0.819	-0.898	21.300	-14.238	-14.238	0.000	0.000	0.000	0.000
300	A	324	SER	0	-0.001	-0.012	19.399	-0.718	-0.718	0.000	0.000	0.000	0.000
301	A	325	LEU	0	0.006	-0.002	15.427	0.079	0.079	0.000	0.000	0.000	0.000
302	A	326	GLY	0	-0.016	-0.002	15.644	-0.775	-0.775	0.000	0.000	0.000	0.000
303	A	327	TYR	0	-0.032	-0.027	10.735	-1.162	-1.162	0.000	0.000	0.000	0.000
304	A	328	ILE	0	0.022	0.012	10.670	1.321	1.321	0.000	0.000	0.000	0.000
305	A	329	TYR	0	-0.058	-0.060	9.322	-3.462	-3.462	0.000	0.000	0.000	0.000
306	A	330	THR	0	0.013	0.010	9.072	2.576	2.576	0.000	0.000	0.000	0.000
307	A	331	VAL	0	-0.006	0.008	10.693	-1.330	-1.330	0.000	0.000	0.000	0.000
308	A	332	THR	0	-0.016	-0.010	12.360	-0.107	-0.107	0.000	0.000	0.000	0.000
309	A	333	PRO	0	0.049	0.016	14.454	0.742	0.742	0.000	0.000	0.000	0.000
310	A	334	ALA	0	0.076	0.041	18.313	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	335	ALA	0	0.004	-0.003	19.765	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	336	GLN	0	-0.012	-0.016	17.974	-0.532	-0.532	0.000	0.000	0.000	0.000
313	A	337	VAL	0	-0.038	0.005	15.574	-0.585	-0.585	0.000	0.000	0.000	0.000
314	A	338	LYS	1	0.879	0.938	16.644	12.139	12.139	0.000	0.000	0.000	0.000
315	A	339	ALA	0	0.018	0.009	18.498	-0.218	-0.218	0.000	0.000	0.000	0.000
316	A	340	LYS	1	0.858	0.914	10.127	28.432	28.432	0.000	0.000	0.000	0.000
317	A	341	VAL	0	0.011	0.028	13.061	-1.325	-1.325	0.000	0.000	0.000	0.000
318	A	342	ILE	0	-0.026	-0.004	14.537	-0.301	-0.301	0.000	0.000	0.000	0.000
319	A	343	ALA	0	-0.022	-0.008	14.909	0.059	0.059	0.000	0.000	0.000	0.000
320	A	344	THR	0	-0.046	-0.050	9.779	-0.216	-0.216	0.000	0.000	0.000	0.000
321	A	345	ALA	0	-0.021	0.000	10.817	-1.756	-1.756	0.000	0.000	0.000	0.000
322	A	346	GLY	0	-0.043	-0.020	12.234	2.002	2.002	0.000	0.000	0.000	0.000
323	A	347	ALA	0	0.010	0.008	12.178	-1.902	-1.902	0.000	0.000	0.000	0.000
324	A	348	GLY	0	-0.046	-0.029	13.881	1.119	1.119	0.000	0.000	0.000	0.000
325	A	349	LYS	1	0.785	0.889	11.391	21.570	21.570	0.000	0.000	0.000	0.000
326	A	350	ASN	0	-0.029	-0.024	11.120	-1.218	-1.218	0.000	0.000	0.000	0.000
327	A	351	LEU	0	-0.029	-0.012	5.985	-1.152	-1.152	0.000	0.000	0.000	0.000
328	A	352	ALA	0	0.015	0.026	6.077	-6.537	-6.537	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLY)