FMO DATABASE

FMODB ID: 8244Y

Calculation Name: 1WYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A031

Base Structure: X-ray

Registration Date: 2023-06-19

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2614152.925013
FMO2-HF: Nuclear repulsion	2525492.813828
FMO2-HF: Total energy	-88660.111185
FMO2-MP2: Total energy	-88919.959584

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
-83.233	-87.462	31.149	-15.107	-11.812	0.122

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.866 / q_NPA : -0.905

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	4	ALA	0	-0.012	-0.023	3.678	-9.031	-7.827	0.004	-0.462	-0.745	0.002
4	A	5	LEU	0	0.016	0.012	6.043	2.628	2.628	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.006	-0.037	1.723	-34.898	-36.969	15.776	-7.546	-6.159	0.053
6	A	7	LEU	0	-0.050	-0.035	8.003	-2.631	-2.631	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.023	-0.018	8.344	0.895	0.895	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.031	0.002	12.294	-1.540	-1.540	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.037	0.009	15.502	0.768	0.768	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.006	0.000	18.179	0.072	0.072	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.053	-0.029	21.454	-0.147	-0.147	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.026	-0.004	24.351	-0.603	-0.603	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.985	-0.982	25.493	11.687	11.687	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.001	-0.001	24.710	-0.148	-0.148	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.015	-0.007	23.787	0.379	0.379	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.049	0.014	16.978	0.209	0.209	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.888	-0.954	19.081	15.448	15.448	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.063	-0.024	20.072	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.041	-0.033	20.305	-0.258	-0.258	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.028	-0.011	15.455	0.640	0.640	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.013	-0.005	12.987	-0.400	-0.400	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.007	-0.008	12.562	0.474	0.474	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.031	0.016	4.818	-0.565	-0.565	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.016	0.000	8.276	5.302	5.302	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.044	0.012	9.455	2.308	2.308	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.964	-0.976	7.442	30.561	30.561	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.025	0.016	3.871	1.112	1.711	0.005	-0.150	-0.454	0.001
28	A	29	ILE	0	-0.017	-0.010	5.438	2.576	2.591	-0.001	0.000	-0.014	0.000
29	A	30	ARG	1	0.813	0.888	8.196	-26.911	-26.911	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.018	0.008	5.294	-2.487	-2.487	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.079	-0.026	4.449	-0.507	-0.348	-0.001	-0.010	-0.148	0.000
32	A	33	ARG	1	0.959	0.985	6.848	-33.669	-33.669	0.000	0.000	0.000	0.000
33	A	34	HIS	0	0.016	0.029	9.655	-1.581	-1.581	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.041	0.020	10.264	2.575	2.575	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.002	0.008	12.843	-1.976	-1.976	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.025	-0.018	15.171	0.483	0.483	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.801	-0.898	17.768	14.536	14.536	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.777	-0.890	20.856	12.255	12.255	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.005	0.010	19.941	0.620	0.620	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.884	0.930	20.918	-11.220	-11.220	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.030	-0.031	22.246	0.252	0.252	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.070	0.039	16.941	0.347	0.347	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.843	0.927	17.646	-15.080	-15.080	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.888	0.943	19.187	-12.319	-12.319	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.056	0.033	14.331	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.024	0.003	12.692	0.324	0.324	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.749	0.864	16.203	-17.293	-17.293	0.000	0.000	0.000	0.000
48	A	49	LYN	0	-0.023	0.019	19.114	-0.448	-0.448	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.049	-0.014	12.693	0.223	0.223	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.750	-0.867	14.271	21.050	21.050	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.823	0.915	16.368	-16.738	-16.738	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.840	-0.932	16.517	16.007	16.007	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.031	0.008	11.674	0.313	0.313	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.826	-0.909	15.282	15.222	15.222	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.008	-0.008	16.477	0.775	0.775	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.928	-0.963	18.416	14.080	14.080	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.010	0.017	14.359	0.104	0.104	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.069	-0.034	16.225	0.689	0.689	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.051	-0.064	13.608	-0.954	-0.954	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.002	-0.003	15.328	0.955	0.955	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.019	0.001	14.654	-0.766	-0.766	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.003	-0.003	18.435	0.353	0.353	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.004	0.018	18.864	-0.170	-0.170	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.035	0.000	21.512	-0.494	-0.494	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.952	0.968	24.733	-10.927	-10.927	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.034	-0.014	26.144	-0.445	-0.445	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.016	0.028	22.616	-0.212	-0.212	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.021	0.024	25.740	-0.096	-0.096	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.013	-0.021	23.446	0.565	0.565	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.839	-0.927	22.597	14.134	14.134	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.831	-0.919	22.772	12.726	12.726	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.022	0.000	18.088	0.780	0.780	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.000	0.003	18.123	1.333	1.333	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.081	-0.052	18.485	0.593	0.593	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.021	-0.034	16.488	0.495	0.495	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.013	0.004	13.872	1.427	1.427	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.845	0.936	13.557	-13.698	-13.698	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.014	0.005	11.569	0.226	0.226	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.006	0.021	7.593	0.963	0.963	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.057	-0.026	10.014	0.737	0.737	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.016	0.004	11.986	-0.959	-0.959	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.012	-0.004	8.052	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.035	-0.003	6.016	4.864	4.864	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.017	-0.038	1.692	-26.897	-31.239	15.368	-6.914	-4.112	0.066
85	A	86	MET	0	-0.050	-0.009	4.913	-5.732	-5.633	-0.001	-0.012	-0.086	0.000
86	A	87	GLY	0	0.039	0.022	7.275	3.342	3.342	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.035	-0.020	9.520	-2.450	-2.450	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.011	0.001	13.021	0.561	0.561	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.033	0.006	15.575	-0.497	-0.497	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.981	-0.980	19.139	13.257	13.257	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.900	-0.960	22.715	12.612	12.612	0.000	0.000	0.000	0.000
92	A	100	PRO	0	-0.039	-0.018	21.715	0.214	0.214	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.066	0.035	18.010	0.378	0.378	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.027	-0.021	17.774	0.901	0.901	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.877	-0.944	19.724	13.417	13.417	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.024	-0.016	15.079	0.139	0.139	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.005	0.007	14.481	0.684	0.684	0.000	0.000	0.000	0.000
98	A	106	ALA	0	-0.003	0.000	16.229	0.218	0.218	0.000	0.000	0.000	0.000
99	A	107	ILE	0	-0.023	-0.005	18.761	-0.323	-0.323	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.046	0.019	13.166	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.004	-0.004	12.498	0.101	0.101	0.000	0.000	0.000	0.000
102	A	110	ARG	1	0.905	0.963	15.617	-13.145	-13.145	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.029	-0.016	16.253	0.170	0.170	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.872	0.928	13.199	-19.243	-19.243	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.034	0.033	11.155	0.837	0.837	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.932	0.978	3.974	-37.299	-37.191	-0.001	-0.013	-0.094	0.000
107	A	115	VAL	0	0.023	0.010	8.297	1.492	1.492	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.031	-0.018	5.112	-0.793	-0.793	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.008	0.017	8.178	0.780	0.780	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.007	0.009	7.717	1.254	1.254	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.002	-0.007	11.638	-1.763	-1.763	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.061	0.022	14.942	1.120	1.120	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.009	0.025	17.658	-0.619	-0.619	0.000	0.000	0.000	0.000
114	A	122	SER	0	0.021	-0.002	21.034	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	123	SER	0	0.075	0.030	22.892	-0.288	-0.288	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.013	0.023	25.499	-0.516	-0.516	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.041	0.008	21.667	-0.449	-0.449	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.035	0.025	24.365	-0.329	-0.329	0.000	0.000	0.000	0.000
119	A	127	SER	0	0.011	-0.014	27.419	-0.508	-0.508	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.046	-0.017	28.630	-0.393	-0.393	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.033	-0.013	25.921	-0.194	-0.194	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.034	0.025	30.245	-0.292	-0.292	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.048	-0.029	32.959	-0.387	-0.387	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.021	0.026	34.448	-0.335	-0.335	0.000	0.000	0.000	0.000
125	A	133	PHE	0	-0.078	-0.047	34.725	-0.320	-0.320	0.000	0.000	0.000	0.000
126	A	134	ASN	0	-0.010	-0.007	33.123	0.398	0.398	0.000	0.000	0.000	0.000
127	A	135	GLY	0	0.102	0.038	29.739	0.103	0.103	0.000	0.000	0.000	0.000
128	A	136	GLN	0	-0.046	-0.015	28.228	0.519	0.519	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.019	-0.010	29.907	0.047	0.047	0.000	0.000	0.000	0.000
130	A	138	PHE	0	-0.016	-0.014	25.414	-0.292	-0.292	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.026	0.027	29.872	0.216	0.216	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.026	-0.003	27.706	-0.222	-0.222	0.000	0.000	0.000	0.000
133	A	141	HIS	0	0.004	-0.013	30.350	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.033	0.033	31.074	-0.116	-0.116	0.000	0.000	0.000	0.000
135	A	143	TYR	0	0.021	0.007	30.639	-0.312	-0.312	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.005	-0.005	34.976	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	145	PRO	0	0.002	-0.004	38.386	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	ILE	0	0.059	0.032	38.773	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.910	-0.939	42.342	6.844	6.844	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.036	-0.012	46.032	0.071	0.071	0.000	0.000	0.000	0.000
141	A	149	GLY	0	0.049	0.039	48.476	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.790	-0.878	43.677	7.158	7.158	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.775	0.866	40.954	-7.533	-7.533	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.023	0.019	43.952	0.106	0.106	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.851	0.900	45.749	-6.900	-6.900	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.880	0.967	36.070	-8.557	-8.557	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.041	0.013	41.089	0.116	0.116	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.825	0.903	42.830	-6.534	-6.534	0.000	0.000	0.000	0.000
149	A	157	THR	0	0.012	-0.006	40.575	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	158	LEU	0	-0.028	-0.010	36.930	0.095	0.095	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.742	-0.835	40.073	6.878	6.878	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.033	-0.032	42.800	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.862	0.908	36.075	-8.594	-8.594	0.000	0.000	0.000	0.000
154	A	162	VAL	0	-0.032	0.000	38.586	0.076	0.076	0.000	0.000	0.000	0.000
155	A	163	TYR	0	-0.095	-0.071	39.829	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.019	-0.005	41.490	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.774	-0.852	35.782	8.517	8.517	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.042	-0.017	36.747	0.119	0.119	0.000	0.000	0.000	0.000
159	A	167	GLN	0	0.028	0.041	33.151	0.159	0.159	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.008	-0.017	33.014	-0.309	-0.309	0.000	0.000	0.000	0.000
161	A	169	GLN	0	-0.047	-0.027	33.518	0.318	0.318	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.005	0.006	29.877	-0.181	-0.181	0.000	0.000	0.000	0.000
163	A	171	PHE	0	-0.005	-0.022	33.141	0.040	0.040	0.000	0.000	0.000	0.000
164	A	172	ILE	0	0.023	0.024	29.978	0.032	0.032	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.737	-0.884	34.079	8.010	8.010	0.000	0.000	0.000	0.000
166	A	174	THR	0	0.013	0.016	35.237	0.237	0.237	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.041	-0.005	34.374	-0.243	-0.243	0.000	0.000	0.000	0.000
168	A	176	TYR	0	0.034	0.024	37.014	-0.160	-0.160	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.814	0.908	39.716	-7.797	-7.797	0.000	0.000	0.000	0.000
170	A	178	ASN	0	-0.028	-0.009	36.985	-0.094	-0.094	0.000	0.000	0.000	0.000
171	A	179	HIS	0	0.056	0.014	40.786	-0.168	-0.168	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.841	0.912	44.293	-6.992	-6.992	0.000	0.000	0.000	0.000
173	A	181	MET	0	-0.031	0.006	39.796	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.021	0.012	42.414	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.820	-0.901	44.524	6.267	6.267	0.000	0.000	0.000	0.000
176	A	184	ASP	-1	-0.812	-0.895	44.825	6.964	6.964	0.000	0.000	0.000	0.000
177	A	185	ILE	0	0.002	-0.001	41.589	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.025	-0.002	45.467	-0.123	-0.123	0.000	0.000	0.000	0.000
179	A	187	GLN	0	-0.025	-0.021	48.633	-0.193	-0.193	0.000	0.000	0.000	0.000
180	A	188	ASN	0	-0.061	-0.030	47.270	-0.167	-0.167	0.000	0.000	0.000	0.000
181	A	189	CYS	0	-0.048	-0.008	44.749	0.028	0.028	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.884	0.937	45.702	-6.880	-6.880	0.000	0.000	0.000	0.000
183	A	191	PRO	0	0.030	0.002	48.451	0.122	0.122	0.000	0.000	0.000	0.000
184	A	192	GLN	0	0.001	-0.010	48.984	0.089	0.089	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.048	-0.020	43.258	0.058	0.058	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.934	0.978	41.798	-7.411	-7.411	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.025	0.010	39.963	0.107	0.107	0.000	0.000	0.000	0.000
188	A	196	CYS	0	-0.054	0.001	36.860	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	197	ILE	0	0.008	0.003	37.737	0.071	0.071	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.073	0.026	32.866	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	199	ALA	0	-0.001	-0.018	33.506	0.209	0.209	0.000	0.000	0.000	0.000
192	A	200	ASN	0	-0.003	-0.006	31.964	0.112	0.112	0.000	0.000	0.000	0.000
193	A	201	ILE	0	0.019	0.015	27.842	0.083	0.083	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.048	-0.024	25.364	0.645	0.645	0.000	0.000	0.000	0.000
195	A	203	CYS	0	-0.002	0.000	27.986	0.280	0.280	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.859	-0.931	30.088	10.400	10.400	0.000	0.000	0.000	0.000
197	A	205	GLY	0	-0.053	-0.017	32.847	-0.347	-0.347	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.899	-0.948	31.116	10.244	10.244	0.000	0.000	0.000	0.000
199	A	207	PHE	0	-0.034	-0.024	34.600	-0.384	-0.384	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.038	0.023	31.658	0.075	0.075	0.000	0.000	0.000	0.000
201	A	209	GLN	0	0.032	0.027	36.302	-0.285	-0.285	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.012	-0.031	38.249	0.046	0.046	0.000	0.000	0.000	0.000
203	A	211	ARG	1	0.786	0.871	40.664	-7.192	-7.192	0.000	0.000	0.000	0.000
204	A	212	THR	0	-0.005	0.000	43.985	0.134	0.134	0.000	0.000	0.000	0.000
205	A	213	VAL	0	0.043	0.024	45.353	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.821	0.880	47.610	-6.199	-6.199	0.000	0.000	0.000	0.000
207	A	215	ASP	-1	-0.820	-0.902	49.073	6.198	6.198	0.000	0.000	0.000	0.000
208	A	216	TRP	0	-0.037	-0.019	41.822	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.828	0.933	48.086	-6.214	-6.214	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.029	0.028	51.056	-0.117	-0.117	0.000	0.000	0.000	0.000
211	A	219	HIS	0	-0.003	-0.004	48.679	0.194	0.194	0.000	0.000	0.000	0.000
212	A	220	ILE	0	0.052	0.032	44.615	0.170	0.170	0.000	0.000	0.000	0.000
213	A	221	PRO	0	0.018	0.013	42.181	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.796	-0.916	40.685	8.034	8.034	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.008	0.003	43.027	0.013	0.013	0.000	0.000	0.000	0.000
216	A	224	SER	0	0.005	0.001	42.666	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.791	0.898	37.747	-8.521	-8.521	0.000	0.000	0.000	0.000
218	A	226	ILE	0	0.045	0.026	34.172	0.069	0.069	0.000	0.000	0.000	0.000
219	A	227	PRO	0	-0.011	-0.006	31.990	-0.191	-0.191	0.000	0.000	0.000	0.000
220	A	228	CYS	0	-0.039	-0.009	33.375	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	229	ILE	0	-0.010	0.010	29.453	0.020	0.020	0.000	0.000	0.000	0.000
222	A	230	PHE	0	-0.017	-0.006	33.390	-0.254	-0.254	0.000	0.000	0.000	0.000
223	A	231	LEU	0	0.006	-0.005	32.291	0.220	0.220	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.009	0.002	36.198	-0.274	-0.274	0.000	0.000	0.000	0.000
225	A	233	TYR	0	0.041	0.002	37.503	0.164	0.164	0.000	0.000	0.000	0.000
226	A	234	LYS	1	0.921	0.969	39.492	-7.815	-7.815	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)