FMO DATABASE

FMODB ID: YZ9J2

Calculation Name: 5Y0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5Y0W

Chain ID: A

ChEMBL ID:

UniProt ID: P03518

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4505200.519268
FMO2-HF: Nuclear repulsion	4378509.829778
FMO2-HF: Total energy	-126690.689489
FMO2-MP2: Total energy	-127045.446957

3D Structure

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:GLU)

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

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.
-103.553	-97.253	26.269	-13.975	-18.594	0.058

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.838 / q_NPA : -0.925

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	PRO	0	-0.042	-0.015	2.958	-13.792	-10.789	0.293	-1.389	-1.907	0.011
4	A	4	HIS	0	0.004	0.001	2.334	-13.283	-10.949	1.603	-1.717	-2.219	0.016
5	A	5	LEU	0	0.048	0.043	2.409	-8.644	-7.305	1.399	-1.039	-1.699	0.006
6	A	6	ARG	1	0.749	0.853	5.115	-25.969	-25.846	-0.001	-0.004	-0.118	0.000
7	A	7	ASN	0	-0.046	-0.020	6.087	-4.940	-4.940	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.746	0.838	6.627	-25.524	-25.524	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.030	0.031	8.545	-0.858	-0.858	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.012	-0.024	10.810	-1.029	-1.029	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.834	0.911	14.181	-13.197	-13.197	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.050	0.032	13.355	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.020	-0.010	13.991	0.308	0.308	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.034	-0.028	13.529	0.072	0.072	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.057	0.000	17.466	-0.239	-0.239	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.059	0.023	21.219	0.094	0.094	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.773	-0.880	24.183	10.938	10.938	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.042	-0.004	27.215	-0.242	-0.242	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.070	-0.038	26.178	-0.226	-0.226	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.093	0.045	26.097	0.328	0.328	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.003	-0.010	26.581	0.325	0.325	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.765	-0.866	21.805	13.298	13.298	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.784	-0.901	22.141	12.369	12.369	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.036	-0.025	21.206	0.479	0.479	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.013	-0.021	19.057	0.248	0.248	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.064	0.003	16.143	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.802	0.934	17.901	-11.505	-11.505	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.009	0.015	14.712	-0.805	-0.805	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.020	-0.015	11.770	-0.445	-0.445	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.024	0.002	11.418	0.665	0.665	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.062	-0.052	6.653	-1.573	-1.573	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.052	-0.017	11.306	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.044	0.033	15.031	-0.302	-0.302	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.014	-0.001	15.978	1.110	1.110	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.008	-0.025	17.236	0.568	0.568	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.003	0.010	18.816	-0.385	-0.385	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.034	-0.015	9.212	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.711	-0.846	13.318	20.326	20.326	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.030	-0.015	13.637	0.973	0.973	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.008	-0.003	11.645	-0.208	-0.208	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.025	0.018	7.651	1.849	1.849	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.859	-0.901	10.815	17.873	17.873	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.958	0.973	10.094	-22.257	-22.257	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.006	0.003	11.456	-1.704	-1.704	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.782	0.879	13.748	-17.875	-17.875	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.038	-0.020	12.761	1.205	1.205	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.027	0.030	10.810	1.786	1.786	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.018	-0.016	10.050	2.273	2.273	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.019	-0.024	9.236	1.748	1.748	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.015	-0.035	7.108	2.711	2.711	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.037	-0.016	5.564	6.305	6.403	-0.001	0.000	-0.097	0.000
52	A	53	TYR	0	-0.027	-0.008	6.501	0.560	0.560	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.046	0.043	3.754	-3.155	-2.918	0.002	-0.034	-0.206	0.000
54	A	55	HIS	0	0.021	0.011	2.573	0.820	2.427	3.985	-1.974	-3.618	-0.017
55	A	56	HIS	0	-0.052	-0.018	6.077	-1.905	-1.905	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.706	0.835	9.469	-18.024	-18.024	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.023	-0.009	12.237	-0.612	-0.612	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.020	-0.009	13.947	-0.674	-0.674	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.037	-0.009	17.250	-0.684	-0.684	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.669	-0.793	12.283	21.472	21.472	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.006	0.002	16.576	-0.431	-0.431	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.015	-0.012	18.260	-0.642	-0.642	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.058	-0.026	19.488	-0.678	-0.678	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.789	-0.886	16.428	15.666	15.666	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.092	-0.049	19.839	-0.279	-0.279	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.001	0.017	16.960	-0.349	-0.349	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.028	-0.015	20.482	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.023	0.019	22.978	-0.108	-0.108	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.893	0.916	26.073	-10.294	-10.294	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.031	-0.022	27.619	-0.218	-0.218	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.906	-0.952	30.283	8.333	8.333	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.002	0.018	33.860	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.020	-0.016	29.679	0.245	0.245	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.027	-0.015	29.135	0.419	0.419	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.001	0.013	31.286	-0.269	-0.269	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.765	-0.874	33.156	8.428	8.428	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.008	-0.010	32.748	-0.142	-0.142	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.047	-0.027	36.703	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.052	-0.045	39.696	-0.267	-0.267	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.027	-0.019	41.713	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	HIS	0	-0.002	0.001	39.772	-0.213	-0.213	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.094	0.051	37.953	0.140	0.140	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.053	-0.043	36.866	0.339	0.339	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.010	-0.001	35.603	0.102	0.102	0.000	0.000	0.000	0.000
85	A	87	MET	0	0.009	0.033	32.800	0.301	0.301	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.925	0.965	34.895	-8.462	-8.462	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.771	-0.886	30.308	10.208	10.208	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.845	0.923	28.070	-10.265	-10.265	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.014	0.007	31.060	0.152	0.152	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.084	-0.021	31.185	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.009	0.007	24.672	0.169	0.169	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.954	0.981	27.392	-10.394	-10.394	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.020	-0.014	24.330	0.458	0.458	0.000	0.000	0.000	0.000
94	A	96	HIS	0	0.043	0.013	23.605	-0.565	-0.565	0.000	0.000	0.000	0.000
95	A	97	CYS	0	-0.097	-0.036	23.939	0.993	0.993	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.005	-0.004	22.190	-0.323	-0.323	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.059	0.026	25.475	0.148	0.148	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.844	-0.919	26.977	11.240	11.240	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.046	-0.021	20.313	0.082	0.082	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.024	-0.014	27.114	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.023	-0.031	25.874	-0.458	-0.458	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.049	0.029	24.188	0.436	0.436	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.014	0.021	18.722	-1.054	-1.054	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.048	-0.046	22.285	0.536	0.536	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.031	0.013	20.606	-0.381	-0.381	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.066	0.023	23.856	0.088	0.088	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.025	0.001	26.961	0.358	0.358	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.854	-0.903	29.381	9.486	9.486	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.019	0.012	25.498	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.825	0.906	25.422	-9.981	-9.981	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.002	0.009	22.582	0.263	0.263	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.004	0.006	24.977	-0.440	-0.440	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.030	-0.041	25.770	0.451	0.451	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.008	0.005	27.632	-0.417	-0.417	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.933	0.963	28.922	-9.637	-9.637	0.000	0.000	0.000	0.000
116	A	118	CYS	0	0.020	0.048	31.253	0.091	0.091	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.043	0.027	33.846	0.149	0.149	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.017	-0.013	35.034	0.188	0.188	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.952	0.963	35.176	-7.895	-7.895	0.000	0.000	0.000	0.000
120	A	122	TYR	0	0.003	0.009	35.260	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.747	-0.842	31.034	9.906	9.906	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.025	-0.010	27.675	-0.290	-0.290	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.034	-0.028	31.205	0.006	0.006	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.736	-0.850	29.219	10.029	10.029	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.816	-0.869	28.475	9.867	9.867	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.026	-0.022	29.553	0.138	0.138	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.008	0.004	32.990	-0.280	-0.280	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.757	0.843	32.105	-9.684	-9.684	0.000	0.000	0.000	0.000
129	A	133	GLN	0	-0.005	-0.004	36.222	0.157	0.157	0.000	0.000	0.000	0.000
130	A	134	MET	0	-0.044	-0.012	34.101	0.114	0.114	0.000	0.000	0.000	0.000
131	A	135	THR	0	-0.019	-0.026	34.192	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.035	0.034	33.611	-0.102	-0.102	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.044	-0.039	34.622	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	138	SER	0	-0.014	-0.012	29.315	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.017	0.004	30.060	0.188	0.188	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.801	0.886	23.318	-11.912	-11.912	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.780	0.887	24.697	-11.981	-11.981	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.055	0.042	22.303	-0.136	-0.136	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.043	-0.049	21.926	-0.807	-0.807	0.000	0.000	0.000	0.000
140	A	144	TYR	0	0.001	-0.029	19.912	0.960	0.960	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.022	0.003	16.738	-0.595	-0.595	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.007	-0.016	19.628	0.222	0.222	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.041	-0.036	19.450	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.803	-0.885	13.809	21.788	21.788	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.009	-0.015	14.930	-0.418	-0.418	0.000	0.000	0.000	0.000
146	A	150	PHE	0	0.037	0.028	11.189	1.056	1.056	0.000	0.000	0.000	0.000
147	A	151	CYS	0	-0.070	-0.033	13.130	-0.988	-0.988	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.007	-0.026	13.297	1.952	1.952	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.045	0.032	15.257	-0.982	-0.982	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.033	-0.064	18.081	0.328	0.328	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.791	-0.883	20.803	10.968	10.968	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.816	-0.879	23.434	11.360	11.360	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.760	-0.854	25.154	9.702	9.702	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.056	0.006	27.288	0.128	0.128	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.052	-0.042	28.189	-0.165	-0.165	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.831	0.913	31.345	-9.224	-9.224	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.017	0.015	26.145	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.947	0.958	30.144	-8.705	-8.705	0.000	0.000	0.000	0.000
159	A	163	THR	0	0.018	0.004	29.040	0.296	0.296	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.883	0.944	29.637	-9.244	-9.244	0.000	0.000	0.000	0.000
161	A	165	MET	0	0.030	0.031	27.677	0.249	0.249	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.859	0.903	31.078	-10.244	-10.244	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.027	0.019	34.084	0.143	0.143	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.028	-0.006	31.659	-0.137	-0.137	0.000	0.000	0.000	0.000
165	A	169	CYS	0	-0.023	-0.022	35.116	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.870	-0.952	35.556	8.082	8.082	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.033	0.011	28.845	0.148	0.148	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.055	0.034	30.259	0.081	0.081	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.056	-0.027	31.184	-0.363	-0.363	0.000	0.000	0.000	0.000
170	A	174	GLN	0	-0.048	-0.015	29.478	-0.411	-0.411	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.038	0.025	34.151	0.079	0.079	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.060	-0.036	32.420	0.030	0.030	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.777	0.864	36.801	-7.732	-7.732	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.943	0.980	40.480	-6.935	-6.935	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.894	-0.928	43.942	6.705	6.705	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.024	0.020	45.935	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	182	GLN	0	-0.021	-0.018	45.222	0.067	0.067	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.002	-0.002	40.076	0.119	0.119	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.033	-0.009	37.097	0.064	0.064	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.005	-0.024	35.744	0.017	0.017	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.005	0.009	31.579	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	187	HIS	0	0.004	-0.009	28.684	0.232	0.232	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.778	-0.841	26.906	10.825	10.825	0.000	0.000	0.000	0.000
184	A	189	VAL	0	-0.011	-0.022	20.268	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.007	0.016	22.715	0.293	0.293	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.020	0.021	20.233	0.345	0.345	0.000	0.000	0.000	0.000
187	A	192	PHE	0	-0.044	-0.041	20.481	-0.832	-0.832	0.000	0.000	0.000	0.000
188	A	193	ALA	0	0.033	0.021	19.924	0.859	0.859	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.007	0.006	21.098	-0.742	-0.742	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.056	0.016	21.690	0.581	0.581	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.875	0.947	24.092	-10.936	-10.936	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.040	-0.030	26.121	-0.184	-0.184	0.000	0.000	0.000	0.000
193	A	198	SER	0	-0.047	-0.025	26.505	-0.213	-0.213	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.891	0.938	28.777	-9.295	-9.295	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.831	0.917	24.518	-11.549	-11.549	0.000	0.000	0.000	0.000
196	A	201	VAL	0	-0.011	0.004	25.240	-0.470	-0.470	0.000	0.000	0.000	0.000
197	A	202	TYR	0	-0.003	-0.027	24.555	0.391	0.391	0.000	0.000	0.000	0.000
198	A	203	LEU	0	0.020	0.001	22.160	-0.435	-0.435	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.835	-0.923	25.686	10.434	10.434	0.000	0.000	0.000	0.000
200	A	205	LYS	1	0.897	0.949	22.913	-11.722	-11.722	0.000	0.000	0.000	0.000
201	A	206	LEU	0	0.035	0.025	15.705	-0.332	-0.332	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.859	-0.927	18.943	14.782	14.782	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.007	-0.011	13.614	-0.553	-0.553	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.875	0.967	14.792	-14.400	-14.400	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.033	-0.005	9.658	-1.080	-1.080	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.894	-0.921	12.952	16.874	16.874	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.862	-0.932	7.838	32.446	32.446	0.000	0.000	0.000	0.000
208	A	213	ASN	0	-0.048	-0.035	11.214	-0.802	-0.802	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.034	0.010	11.286	1.414	1.414	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.013	-0.005	13.167	-1.117	-1.117	0.000	0.000	0.000	0.000
211	A	216	PRO	0	0.004	-0.015	12.025	1.187	1.187	0.000	0.000	0.000	0.000
212	A	217	ASP	-1	-0.749	-0.876	10.688	20.231	20.231	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.075	-0.027	8.075	1.733	1.733	0.000	0.000	0.000	0.000
214	A	219	PHE	0	-0.026	-0.009	7.115	1.647	1.647	0.000	0.000	0.000	0.000
215	A	220	VAL	0	-0.006	0.008	3.429	-0.651	-0.398	0.011	-0.061	-0.203	0.000
216	A	221	CYS	0	-0.050	-0.005	6.826	0.796	0.796	0.000	0.000	0.000	0.000
217	A	222	PHE	0	0.013	-0.001	7.020	-0.533	-0.533	0.000	0.000	0.000	0.000
218	A	223	GLU	-1	-0.775	-0.878	11.373	13.948	13.948	0.000	0.000	0.000	0.000
219	A	224	HIS	0	0.022	-0.010	14.860	0.734	0.734	0.000	0.000	0.000	0.000
220	A	225	LYN	0	-0.004	0.000	17.218	-0.628	-0.628	0.000	0.000	0.000	0.000
221	A	226	GLY	0	-0.018	-0.012	19.035	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	227	GLN	0	0.018	-0.001	22.677	0.099	0.099	0.000	0.000	0.000	0.000
223	A	228	TYR	0	-0.005	-0.003	22.124	0.383	0.383	0.000	0.000	0.000	0.000
224	A	229	LYS	1	0.844	0.912	18.408	-14.869	-14.869	0.000	0.000	0.000	0.000
225	A	230	GLY	0	0.006	0.014	22.051	-0.119	-0.119	0.000	0.000	0.000	0.000
226	A	231	THR	0	-0.008	0.000	18.779	-0.077	-0.077	0.000	0.000	0.000	0.000
227	A	232	ILE	0	-0.056	-0.013	13.333	0.297	0.297	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.848	-0.933	14.086	18.616	18.616	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.030	-0.011	8.548	1.335	1.335	0.000	0.000	0.000	0.000
230	A	235	GLY	0	-0.017	0.014	9.910	1.691	1.691	0.000	0.000	0.000	0.000
231	A	236	GLN	0	0.030	0.014	8.560	-1.453	-1.453	0.000	0.000	0.000	0.000
232	A	237	THR	0	0.007	-0.013	10.488	-0.477	-0.477	0.000	0.000	0.000	0.000
233	A	238	LYS	1	0.895	0.937	13.667	-15.016	-15.016	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.952	1.001	12.038	-20.494	-20.494	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.862	-0.936	15.098	14.808	14.808	0.000	0.000	0.000	0.000
236	A	241	LEU	0	0.007	0.013	10.279	-0.756	-0.756	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.840	0.927	13.461	-14.756	-14.756	0.000	0.000	0.000	0.000
238	A	243	SER	0	0.032	-0.011	10.701	0.226	0.226	0.000	0.000	0.000	0.000
239	A	244	PHE	0	-0.025	-0.025	11.836	-1.621	-1.621	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.812	-0.867	12.732	16.342	16.342	0.000	0.000	0.000	0.000
241	A	246	ILE	0	0.071	0.021	11.586	-0.795	-0.795	0.000	0.000	0.000	0.000
242	A	247	SER	0	-0.084	-0.057	14.634	-0.705	-0.705	0.000	0.000	0.000	0.000
243	A	248	GLN	0	-0.023	-0.016	16.862	-1.296	-1.296	0.000	0.000	0.000	0.000
244	A	249	CYS	0	-0.040	-0.009	15.177	-0.066	-0.066	0.000	0.000	0.000	0.000
245	A	250	PRO	0	0.033	0.033	18.324	0.037	0.037	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.894	0.949	16.978	-14.710	-14.710	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.028	-0.008	19.241	-0.497	-0.497	0.000	0.000	0.000	0.000
248	A	253	GLY	0	-0.012	0.005	22.268	-0.222	-0.222	0.000	0.000	0.000	0.000
249	A	254	GLY	0	-0.033	-0.016	24.688	-0.349	-0.349	0.000	0.000	0.000	0.000
250	A	255	HIS	0	-0.010	-0.008	24.922	0.225	0.225	0.000	0.000	0.000	0.000
251	A	256	GLY	0	0.041	0.013	22.483	0.434	0.434	0.000	0.000	0.000	0.000
252	A	257	SER	0	-0.050	-0.017	22.589	-0.259	-0.259	0.000	0.000	0.000	0.000
253	A	258	LYS	1	0.795	0.902	19.263	-14.010	-14.010	0.000	0.000	0.000	0.000
254	A	259	LYS	1	0.945	0.981	20.501	-11.473	-11.473	0.000	0.000	0.000	0.000
255	A	261	THR	0	0.019	-0.011	14.475	-0.707	-0.707	0.000	0.000	0.000	0.000
256	A	262	GLY	0	0.071	0.021	11.054	0.638	0.638	0.000	0.000	0.000	0.000
257	A	263	ASP	-1	-0.791	-0.870	7.774	25.693	25.693	0.000	0.000	0.000	0.000
258	A	264	ALA	0	0.011	-0.017	10.725	-1.167	-1.167	0.000	0.000	0.000	0.000
259	A	265	ALA	0	0.020	0.022	10.283	-1.202	-1.202	0.000	0.000	0.000	0.000
260	A	266	PHE	0	0.043	0.009	10.368	-1.194	-1.194	0.000	0.000	0.000	0.000
261	A	267	CYS	0	-0.092	-0.051	12.221	-0.477	-0.477	0.000	0.000	0.000	0.000
262	A	268	SER	0	-0.053	-0.016	14.960	-1.096	-1.096	0.000	0.000	0.000	0.000
263	A	269	ALA	0	-0.004	-0.014	15.739	-0.740	-0.740	0.000	0.000	0.000	0.000
264	A	270	TYR	0	-0.052	-0.035	14.349	-0.506	-0.506	0.000	0.000	0.000	0.000
265	A	271	GLU	-1	-0.855	-0.922	17.500	11.922	11.922	0.000	0.000	0.000	0.000
266	A	273	THR	0	-0.013	-0.017	18.588	-0.606	-0.606	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.054	0.031	18.137	0.419	0.419	0.000	0.000	0.000	0.000
268	A	275	GLN	0	-0.036	-0.013	19.173	0.054	0.054	0.000	0.000	0.000	0.000
269	A	276	TYR	0	-0.014	-0.025	22.043	-0.220	-0.220	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.017	0.014	17.131	-0.244	-0.244	0.000	0.000	0.000	0.000
271	A	278	ASN	0	-0.028	-0.027	18.999	-0.258	-0.258	0.000	0.000	0.000	0.000
272	A	279	ALA	0	0.012	-0.001	14.101	0.208	0.208	0.000	0.000	0.000	0.000
273	A	280	TYR	0	-0.009	-0.006	8.878	-0.295	-0.295	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.030	0.010	4.505	-0.602	-0.565	-0.001	-0.006	-0.029	0.000
275	A	283	HIS	0	-0.004	-0.007	5.931	1.961	1.961	0.000	0.000	0.000	0.000
276	A	284	ALA	0	-0.015	0.006	2.950	3.835	4.907	0.144	-0.473	-0.744	-0.001
277	A	285	ASN	0	-0.002	-0.015	1.726	-32.399	-37.416	18.726	-6.760	-6.949	0.049
278	A	286	GLY	0	0.020	0.021	3.115	0.768	1.982	0.109	-0.518	-0.805	-0.006
279	A	287	SER	0	-0.057	-0.035	5.733	-5.044	-5.044	0.000	0.000	0.000	0.000
280	A	288	GLY	0	0.078	0.019	7.233	-0.784	-0.784	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.085	-0.030	10.981	-0.428	-0.428	0.000	0.000	0.000	0.000
282	A	290	VAL	0	0.036	0.028	11.518	-0.116	-0.116	0.000	0.000	0.000	0.000
283	A	291	GLN	0	-0.012	-0.021	14.310	-1.307	-1.307	0.000	0.000	0.000	0.000
284	A	292	ILE	0	0.032	0.010	17.021	0.661	0.661	0.000	0.000	0.000	0.000
285	A	293	GLN	0	-0.013	-0.007	19.386	-1.200	-1.200	0.000	0.000	0.000	0.000
286	A	294	VAL	0	-0.013	-0.005	22.635	-0.124	-0.124	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.098	-0.058	25.375	-0.497	-0.497	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.036	0.020	27.253	-0.435	-0.435	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.019	-0.009	26.693	-0.086	-0.086	0.000	0.000	0.000	0.000
290	A	298	TRP	0	-0.008	0.002	18.730	0.245	0.245	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.800	0.887	22.318	-11.558	-11.558	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.896	0.957	17.164	-14.944	-14.944	0.000	0.000	0.000	0.000
293	A	301	PRO	0	-0.022	0.015	17.393	-0.537	-0.537	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.003	0.004	18.401	0.550	0.550	0.000	0.000	0.000	0.000
295	A	304	VAL	0	0.009	-0.001	15.271	-1.028	-1.028	0.000	0.000	0.000	0.000
296	A	305	GLY	0	0.041	0.016	15.892	0.973	0.973	0.000	0.000	0.000	0.000
297	A	306	TYR	0	-0.004	0.008	15.793	-1.169	-1.169	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.774	-0.857	19.451	12.312	12.312	0.000	0.000	0.000	0.000
299	A	308	ARG	1	0.872	0.944	21.791	-13.447	-13.447	0.000	0.000	0.000	0.000
300	A	309	VAL	0	0.020	0.005	24.729	-0.276	-0.276	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.012	-0.004	28.222	-0.038	-0.038	0.000	0.000	0.000	0.000
302	A	311	VAL	0	-0.010	-0.002	29.457	0.050	0.050	0.000	0.000	0.000	0.000
303	A	312	LYS	1	0.869	0.942	32.546	-8.405	-8.405	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.828	0.875	29.430	-10.008	-10.008	0.000	0.000	0.000	0.000
305	A	314	GLU	-1	-0.740	-0.854	36.817	7.610	7.610	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.019	-0.003	39.210	0.174	0.174	0.000	0.000	0.000	0.000
307	A	316	SER	0	-0.010	0.002	39.488	-0.125	-0.125	0.000	0.000	0.000	0.000

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