FMO DATABASE

FMODB ID: 5R48Z

Calculation Name: 1OQY-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OQY

Chain ID: A

ChEMBL ID:

UniProt ID: P54725

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3401526.277706
FMO2-HF: Nuclear repulsion	3262069.688882
FMO2-HF: Total energy	-139456.588824
FMO2-MP2: Total energy	-139861.048451

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-74.396	-73.101	-0.019	-0.526	-0.751	-0.001

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.913

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	3	VAL	0	0.027	0.016	3.850	1.135	2.334	-0.018	-0.518	-0.664	-0.001
21	A	21	PRO	0	-0.108	-0.080	4.633	3.211	3.307	-0.001	-0.008	-0.087	0.000
4	A	4	THR	0	-0.007	-0.006	7.154	0.518	0.518	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.001	0.009	10.269	1.093	1.093	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.006	-0.019	13.432	0.338	0.338	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.007	0.014	16.822	0.561	0.561	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.872	0.940	19.335	12.038	12.038	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.007	-0.013	23.023	0.223	0.223	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.023	0.001	26.138	0.197	0.197	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.011	-0.007	29.650	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.029	0.032	29.051	-0.120	-0.120	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.024	0.023	26.094	-0.183	-0.183	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.009	0.001	21.158	-0.186	-0.186	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.025	0.013	19.200	0.531	0.531	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.872	0.928	14.412	18.886	18.886	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.088	0.064	13.688	-0.447	-0.447	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.865	0.921	5.850	37.487	37.487	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.054	0.033	9.323	0.547	0.547	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.873	-0.936	5.915	-42.199	-42.199	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.890	-0.949	7.650	-24.739	-24.739	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.830	-0.898	9.919	-22.044	-22.044	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	0.010	11.915	1.318	1.318	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.024	-0.022	15.737	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.864	0.918	17.743	14.536	14.536	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.044	0.027	14.692	0.636	0.636	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.034	-0.017	15.374	-0.243	-0.243	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.827	0.912	17.796	13.267	13.267	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.802	-0.893	19.824	-14.520	-14.520	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.896	0.966	12.975	23.062	23.062	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.020	-0.016	18.444	0.299	0.299	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.899	-0.959	21.215	-12.100	-12.100	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.053	-0.020	19.315	0.471	0.471	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.960	-0.982	17.003	-18.218	-18.218	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.779	0.896	20.297	13.658	13.658	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.050	0.041	23.831	0.570	0.570	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.900	0.937	25.749	11.851	11.851	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.925	-0.943	28.527	-9.431	-9.431	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.028	0.004	31.240	0.206	0.206	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.047	-0.038	25.526	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.012	0.020	28.048	-0.275	-0.275	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.075	0.029	25.772	-0.197	-0.197	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.026	-0.009	27.929	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.036	-0.027	30.875	0.156	0.156	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.004	0.012	24.059	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.938	0.961	25.945	10.326	10.326	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.056	0.034	19.798	0.201	0.201	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.011	0.011	23.095	-0.158	-0.158	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.002	0.011	18.240	-0.277	-0.277	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.039	0.011	22.270	0.058	0.058	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.039	0.022	24.992	0.379	0.379	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.867	0.926	23.398	13.053	13.053	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.016	-0.009	24.948	-0.414	-0.414	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.066	-0.024	18.862	0.132	0.132	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.021	-0.002	22.571	0.046	0.046	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.815	-0.928	20.827	-13.756	-13.756	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.906	-0.945	20.664	-13.420	-13.420	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.007	0.008	17.742	0.061	0.061	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.070	0.046	13.305	-0.177	-0.177	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.017	-0.020	11.030	0.946	0.946	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.843	0.915	8.622	25.397	25.397	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.880	-0.921	12.836	-16.574	-16.574	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.054	-0.005	15.572	1.078	1.078	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.909	0.956	15.207	17.118	17.118	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.002	0.005	14.323	0.511	0.511	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.903	-0.949	13.863	-19.321	-19.321	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.900	-0.959	12.480	-19.241	-19.241	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.911	0.965	14.566	16.767	16.767	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.008	0.018	17.553	1.304	1.304	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.004	-0.026	18.969	-0.459	-0.459	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.015	0.014	18.111	0.498	0.498	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	-0.003	21.087	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.019	0.000	22.881	0.318	0.318	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.028	-0.021	24.892	0.419	0.419	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.050	0.011	26.801	-0.387	-0.387	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.033	0.023	29.376	0.294	0.294	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.937	0.960	32.806	8.963	8.963	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.049	0.028	34.690	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.902	0.948	36.112	8.490	8.490	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.048	0.025	35.164	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.014	0.018	37.149	0.058	0.058	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.025	-0.026	40.043	0.323	0.323	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.026	0.013	38.388	-0.230	-0.230	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.003	0.013	36.679	0.131	0.131	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.038	-0.020	39.256	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.027	0.006	42.021	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.011	0.019	44.243	0.077	0.077	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.007	-0.008	47.813	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.967	-0.970	50.428	-6.055	-6.055	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.000	-0.007	46.152	-0.125	-0.125	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.007	0.009	46.469	0.173	0.173	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.004	0.003	45.680	-0.201	-0.201	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.001	-0.021	40.581	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.039	-0.016	41.529	-0.188	-0.188	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.002	0.005	42.592	0.119	0.119	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.013	-0.001	39.506	0.131	0.131	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.926	-0.958	38.768	-8.002	-8.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.017	-0.011	42.130	0.042	0.042	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.014	-0.017	44.879	0.031	0.031	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.009	0.004	46.948	0.145	0.145	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.002	-0.009	49.374	0.158	0.158	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.006	-0.002	49.770	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.002	0.007	47.105	0.102	0.102	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.003	-0.002	49.532	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.007	0.007	45.579	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.018	-0.006	47.023	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.007	-0.013	49.131	0.126	0.126	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.011	-0.009	50.096	-0.099	-0.099	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.049	0.014	51.282	0.117	0.117	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.007	0.010	50.575	-0.162	-0.162	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.021	-0.008	50.128	0.127	0.127	0.000	0.000	0.000	0.000
113	A	113	HIS	0	-0.049	-0.039	45.834	-0.254	-0.254	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.019	0.032	50.951	0.056	0.056	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.059	0.035	52.164	-0.130	-0.130	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.022	-0.011	50.090	0.070	0.070	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.037	-0.032	52.925	0.045	0.045	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.007	0.009	56.426	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.923	0.951	54.428	5.812	5.812	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.934	-0.965	55.839	-5.620	-5.620	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.956	-0.964	55.282	-5.771	-5.771	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.943	0.958	54.686	5.402	5.402	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.061	0.029	50.924	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.035	-0.005	52.421	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.033	-0.023	51.160	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.922	-0.963	44.009	-7.294	-7.294	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.962	-0.976	46.308	-6.586	-6.586	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.045	-0.031	42.633	-0.141	-0.141	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.017	0.007	43.232	0.074	0.074	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.027	0.002	37.643	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.002	-0.004	37.010	0.047	0.047	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.012	-0.009	35.439	-0.195	-0.195	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.014	-0.001	34.235	-0.387	-0.387	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.013	-0.006	32.989	0.200	0.200	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.921	-0.970	35.745	-8.455	-8.455	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.009	-0.013	38.577	0.061	0.061	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.047	-0.012	40.790	0.169	0.169	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.020	0.014	42.013	0.063	0.063	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.014	0.015	44.266	0.087	0.087	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.046	-0.038	46.959	0.067	0.067	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.024	0.015	50.665	0.091	0.091	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.012	0.014	52.202	-0.103	-0.103	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.006	-0.007	51.426	0.050	0.050	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.016	-0.015	53.140	0.075	0.075	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.029	0.028	54.847	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.020	-0.006	55.410	0.063	0.063	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.041	-0.026	57.671	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.011	-0.001	59.717	0.087	0.087	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.903	0.943	54.979	5.612	5.612	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.880	-0.939	62.421	-5.021	-5.021	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.963	-0.984	64.274	-5.045	-5.045	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.955	-0.971	67.174	-4.543	-4.543	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.029	-0.009	70.353	0.033	0.033	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.057	0.026	69.494	0.033	0.033	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.040	-0.029	71.622	0.024	0.024	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.042	-0.014	73.636	0.050	0.050	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.038	0.002	76.802	0.052	0.052	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.037	0.017	72.346	0.017	0.017	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.015	0.001	75.367	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.018	-0.006	74.166	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.045	-0.035	73.724	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.873	-0.944	69.326	-4.655	-4.655	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.061	0.005	71.861	0.067	0.067	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.886	-0.920	73.501	-4.396	-4.396	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.040	-0.029	76.548	0.065	0.065	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.004	0.022	77.688	0.056	0.056	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.038	-0.016	76.626	0.040	0.040	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.056	-0.038	79.514	0.053	0.053	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.936	-0.977	82.483	-3.786	-3.786	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.004	0.012	80.878	0.045	0.045	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.038	-0.027	82.089	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.020	-0.002	84.226	0.048	0.048	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.004	0.002	86.838	0.050	0.050	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.021	0.011	88.094	0.038	0.038	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.031	-0.018	83.854	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.813	-0.914	79.059	-4.130	-4.130	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.945	0.951	77.855	4.108	4.108	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.908	-0.954	72.276	-4.513	-4.513	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.888	0.930	75.437	4.005	4.005	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.026	0.028	77.838	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.028	0.016	72.532	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.030	-0.017	73.422	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.031	0.018	74.488	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.049	-0.031	75.793	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.929	0.969	65.584	4.785	4.785	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.027	-0.015	71.832	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.018	-0.012	73.356	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.019	-0.017	75.096	0.061	0.061	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.037	-0.012	73.810	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.026	-0.012	76.262	0.064	0.064	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.038	0.009	79.964	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.001	0.006	83.007	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.951	0.964	78.906	4.032	4.032	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.021	79.606	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.052	0.019	80.971	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.884	-0.933	83.420	-3.827	-3.827	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.102	-0.045	75.357	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.030	0.003	80.252	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.054	-0.028	82.554	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.024	0.000	84.874	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.011	0.020	82.495	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.030	0.010	77.944	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.008	-0.001	77.118	0.048	0.048	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.075	-0.061	80.443	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.055	-0.026	82.917	0.050	0.050	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.018	0.005	85.366	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.918	-0.962	87.085	-3.502	-3.502	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.030	-0.003	88.903	0.030	0.030	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.904	-0.966	91.586	-3.330	-3.330	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.062	-0.025	94.730	0.035	0.035	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.005	0.001	96.074	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.003	-0.010	97.012	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.015	0.008	98.091	0.025	0.025	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.057	-0.022	101.123	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.894	-0.937	104.436	-3.069	-3.069	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.012	-0.016	105.806	0.020	0.020	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.019	-0.005	106.132	0.040	0.040	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.041	-0.022	105.814	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.064	-0.051	108.829	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.900	-0.932	112.469	-2.867	-2.867	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.023	-0.012	115.303	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.019	0.010	118.106	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.015	-0.014	121.414	0.021	0.021	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.005	0.007	123.779	0.021	0.021	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.954	-0.989	126.182	-2.560	-2.560	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.039	-0.007	122.974	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.005	-0.011	124.760	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.008	0.000	127.396	0.024	0.024	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.993	-0.995	127.663	-2.541	-2.541	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.061	0.040	123.960	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.006	-0.003	124.014	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	-0.053	120.195	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.933	-0.957	124.740	-2.540	-2.540	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.073	0.041	126.847	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.064	-0.026	125.862	0.017	0.017	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.929	0.950	123.698	2.643	2.643	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.889	-0.917	127.419	-2.511	-2.511	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.006	0.011	130.723	0.021	0.021	0.000	0.000	0.000	0.000
239	A	239	PRO	0	-0.015	-0.024	131.103	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.003	-0.026	128.748	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	241	PHE	0	0.073	0.049	121.886	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.053	-0.044	126.726	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.031	-0.014	128.251	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	244	MET	0	0.002	0.004	123.138	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	245	ARG	1	1.021	1.017	122.998	2.603	2.603	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.052	-0.016	123.954	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.023	123.965	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.017	0.021	118.983	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.039	-0.016	120.226	-0.039	-0.039	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.070	-0.033	121.804	0.016	0.016	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.001	-0.001	119.642	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.081	0.047	115.348	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.014	-0.019	117.968	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.008	-0.017	119.439	0.015	0.015	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.032	0.033	116.847	0.017	0.017	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.000	0.001	118.175	0.013	0.013	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.030	-0.012	120.378	0.018	0.018	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.024	0.009	123.824	0.024	0.024	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.019	0.013	119.216	0.019	0.019	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.012	-0.036	120.341	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.051	-0.003	124.436	0.023	0.023	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.009	127.520	0.023	0.023	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.037	0.022	124.877	0.008	0.008	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.067	-0.032	123.541	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.948	-0.952	126.244	-2.476	-2.476	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.001	-0.009	129.347	0.019	0.019	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.011	-0.002	127.997	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.009	0.008	127.616	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.036	0.019	124.239	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.004	0.010	122.837	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.051	-0.028	122.559	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.010	0.009	120.503	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.005	-0.008	119.361	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.057	-0.027	117.955	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.944	0.967	114.312	2.820	2.820	0.000	0.000	0.000	0.000
276	A	276	HIS	0	0.013	0.011	115.123	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.003	0.005	114.645	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.925	-0.951	109.474	-2.972	-2.972	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.037	0.016	113.157	0.013	0.013	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.027	-0.002	115.369	0.016	0.016	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	-0.017	114.740	0.019	0.019	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.029	0.011	110.737	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.005	0.003	115.303	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.067	-0.036	118.890	0.023	0.023	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.108	-0.059	115.980	0.016	0.016	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.934	-0.961	114.160	-2.879	-2.879	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.066	-0.021	117.657	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.031	0.021	117.649	0.004	0.004	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.019	-0.031	119.464	0.029	0.029	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.955	-0.966	117.833	-2.797	-2.797	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.044	-0.036	121.942	0.014	0.014	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.027	-0.021	122.339	0.021	0.021	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.920	-0.928	117.591	-2.821	-2.821	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.033	-0.025	115.815	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.077	-0.066	118.937	0.008	0.008	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.846	-0.893	122.345	-2.680	-2.680	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.073	-0.050	124.771	0.023	0.023	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.931	-0.956	124.418	-2.628	-2.628	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.001	0.015	127.954	0.011	0.011	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.983	-1.010	131.717	-2.371	-2.371	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.068	-0.033	131.951	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.022	0.032	128.937	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.050	-0.040	128.945	0.015	0.015	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.020	0.021	125.972	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.041	0.001	126.227	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-1.024	-0.999	128.220	-2.479	-2.479	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.910	-0.951	129.414	-2.538	-2.538	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.032	-0.018	132.077	0.023	0.023	0.000	0.000	0.000	0.000
309	A	309	PRO	0	0.029	0.010	131.390	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	GLN	0	-0.074	-0.050	131.821	0.031	0.031	0.000	0.000	0.000	0.000
311	A	311	MET	0	0.012	0.026	135.282	0.028	0.028	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.002	-0.003	136.084	0.023	0.023	0.000	0.000	0.000	0.000
313	A	313	TYR	0	-0.026	-0.015	137.624	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.057	-0.028	134.685	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.022	-0.001	128.991	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.004	0.022	129.306	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.023	-0.012	127.629	-0.024	-0.024	0.000	0.000	0.000	0.000
318	A	318	PRO	0	0.002	-0.026	122.609	0.004	0.004	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.031	-0.008	124.101	0.004	0.004	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.807	-0.904	126.111	-2.482	-2.482	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.969	0.987	125.336	2.615	2.615	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.945	-0.966	124.155	-2.639	-2.639	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.015	0.013	125.809	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	ILE	0	-0.027	-0.026	129.287	0.011	0.011	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.924	-0.963	124.433	-2.613	-2.613	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.962	0.982	122.036	2.647	2.647	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.017	-0.010	128.183	0.011	0.011	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.924	0.957	130.785	2.500	2.500	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.005	0.016	127.209	0.005	0.005	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.061	-0.025	129.197	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.073	0.043	131.392	0.012	0.012	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.086	-0.041	134.276	0.026	0.026	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.011	0.007	135.866	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.882	-0.964	135.339	-2.413	-2.413	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.026	0.010	137.121	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.006	-0.018	139.439	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.016	0.012	134.060	0.004	0.004	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.020	0.001	133.824	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.036	-0.008	136.269	0.005	0.005	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.005	-0.008	139.675	0.005	0.005	0.000	0.000	0.000	0.000
341	A	341	TYR	0	0.022	0.008	131.950	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	PHE	0	-0.081	-0.044	135.054	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.007	0.019	138.861	0.018	0.018	0.000	0.000	0.000	0.000
344	A	344	CYS	0	-0.059	-0.047	139.307	0.020	0.020	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.935	-0.971	135.728	-2.408	-2.408	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.910	0.968	133.935	2.423	2.423	0.000	0.000	0.000	0.000
347	A	347	ASN	0	0.006	0.012	132.316	-0.036	-0.036	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.855	-0.934	129.159	-2.527	-2.527	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.030	-0.019	131.621	0.011	0.011	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.021	-0.009	135.049	0.016	0.016	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.022	0.031	136.516	0.021	0.021	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.064	0.030	135.007	0.014	0.014	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.062	-0.037	136.873	0.024	0.024	0.000	0.000	0.000	0.000
354	A	354	PHE	0	0.003	0.000	138.478	0.014	0.014	0.000	0.000	0.000	0.000
355	A	355	LEU	0	0.004	0.009	139.276	0.015	0.015	0.000	0.000	0.000	0.000
356	A	356	LEU	0	0.016	-0.006	135.656	0.008	0.008	0.000	0.000	0.000	0.000
357	A	357	SER	0	-0.035	-0.022	140.184	0.013	0.013	0.000	0.000	0.000	0.000
358	A	358	GLN	0	-0.092	-0.044	143.124	0.027	0.027	0.000	0.000	0.000	0.000
359	A	359	ASN	0	-0.064	-0.014	141.682	0.017	0.017	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.044	-0.017	143.581	0.011	0.011	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.981	-0.991	141.435	-2.330	-2.330	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.952	-0.980	144.332	-2.189	-2.189	0.000	0.000	0.000	0.000
363	A	363	GLU	-2	-2.004	-1.985	147.746	-4.337	-4.337	0.000	0.000	0.000	0.000

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