FMO DATABASE

FMODB ID: QVMVY

Calculation Name: 4OPH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OPH

Chain ID: A

ChEMBL ID:

UniProt ID: Q20NS3

Base Structure: X-ray

Registration Date: 2023-09-22

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2078106.071861
FMO2-HF: Nuclear repulsion	1997639.891869
FMO2-HF: Total energy	-80466.179993
FMO2-MP2: Total energy	-80698.260213

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:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-32.93	-38.431	30.554	-12.324	-12.73	0.091

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.773 / q_NPA : -0.870

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	ASN	0	0.005	-0.008	1.749	-55.384	-63.169	25.683	-9.468	-8.431	0.104
4	A	5	THR	0	0.001	0.016	2.166	-17.153	-15.427	4.870	-2.662	-3.934	-0.013
5	A	6	VAL	0	0.030	0.013	3.829	-7.242	-6.684	0.001	-0.194	-0.365	0.000
6	A	7	SER	0	-0.033	-0.024	6.025	-7.156	-7.156	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.005	-0.019	6.777	-5.158	-5.158	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.010	0.002	7.820	-3.496	-3.496	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.021	0.013	9.554	-3.487	-3.487	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.024	0.017	11.728	-2.257	-2.257	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.796	-0.879	12.287	20.711	20.711	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.066	-0.028	13.036	-1.777	-1.777	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.016	0.021	15.729	-1.506	-1.506	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.037	0.014	16.420	-1.171	-1.171	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.050	-0.037	18.096	-1.227	-1.227	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.016	0.008	19.830	-0.948	-0.948	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.003	0.006	21.760	-0.768	-0.768	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.822	0.885	20.027	-15.007	-15.007	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.819	0.901	23.906	-11.222	-11.222	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.961	0.972	25.717	-11.450	-11.450	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.001	0.004	27.425	-0.386	-0.386	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.016	-0.020	28.377	-0.363	-0.363	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.858	-0.917	29.120	10.198	10.198	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.080	-0.027	31.698	-0.319	-0.319	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.952	-0.985	33.532	7.933	7.933	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.002	0.006	32.923	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.065	-0.010	30.797	0.073	0.073	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.763	-0.899	30.834	9.965	9.965	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.043	0.010	31.133	0.250	0.250	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.089	0.032	29.214	0.246	0.246	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.067	0.000	26.270	0.585	0.585	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.045	0.020	26.261	0.506	0.506	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.864	-0.911	26.762	10.361	10.361	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.836	0.895	23.102	-11.044	-11.044	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.018	0.031	22.111	0.577	0.577	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.859	0.908	22.280	-10.211	-10.211	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.021	-0.006	21.532	0.257	0.257	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.780	-0.878	18.069	15.861	15.861	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.001	0.030	17.567	0.518	0.518	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.029	-0.011	18.768	0.266	0.266	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.010	-0.005	15.291	0.735	0.735	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.006	-0.001	13.217	1.109	1.109	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.894	0.934	14.028	-12.575	-12.575	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.003	0.005	14.967	0.107	0.107	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.833	0.901	9.400	-22.147	-22.147	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.050	0.024	10.431	1.215	1.215	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.021	-0.020	12.173	0.061	0.061	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.090	-0.049	9.613	-0.605	-0.605	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.063	-0.033	5.706	1.020	1.020	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.015	0.009	8.508	1.175	1.175	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.024	-0.010	8.835	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.761	-0.865	12.329	15.498	15.498	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.000	-0.010	14.731	0.885	0.885	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.860	-0.904	16.647	14.905	14.905	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.014	-0.024	16.022	0.707	0.707	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.023	0.012	12.842	0.698	0.698	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.025	-0.036	14.258	0.525	0.525	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.786	0.875	17.272	-15.073	-15.073	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.021	0.012	13.639	-0.188	-0.188	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.011	-0.002	14.799	0.526	0.526	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.768	0.857	15.667	-14.369	-14.369	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.050	0.020	16.840	-0.259	-0.259	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.032	-0.015	11.265	0.110	0.110	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.003	-0.011	15.221	-0.234	-0.234	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.817	-0.878	17.593	13.593	13.593	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.791	0.865	16.269	-18.672	-18.672	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.015	-0.016	13.969	-0.182	-0.182	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.002	-0.007	18.255	-0.594	-0.594	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.916	-0.928	21.411	11.990	11.990	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.913	-0.924	18.178	17.006	17.006	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.855	-0.917	21.023	13.461	13.461	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.094	-0.058	23.398	0.338	0.338	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.913	-0.977	25.602	11.581	11.581	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.868	-0.925	27.501	10.160	10.160	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.072	-0.041	30.637	-0.211	-0.211	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.043	-0.003	25.512	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.788	0.883	24.182	-12.704	-12.704	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.001	0.010	26.155	-0.326	-0.326	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.007	-0.017	28.595	-0.105	-0.105	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.029	-0.015	27.428	-0.258	-0.258	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.035	0.014	30.269	0.204	0.204	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.049	-0.014	31.009	-0.252	-0.252	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.032	0.019	31.126	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.012	-0.002	33.754	-0.275	-0.275	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.061	-0.052	35.893	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.006	-0.008	32.836	-0.334	-0.334	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.933	0.983	36.030	-7.896	-7.896	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.008	-0.006	32.924	0.151	0.151	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.031	-0.012	37.192	-0.372	-0.372	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.060	-0.046	37.464	0.267	0.267	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.689	-0.773	39.156	8.089	8.089	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.083	-0.015	34.638	-0.211	-0.211	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.032	-0.008	39.930	0.095	0.095	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.024	-0.013	38.100	0.163	0.163	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.851	-0.906	39.169	7.707	7.707	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.753	-0.845	40.212	7.798	7.798	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.063	-0.021	34.643	0.230	0.230	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.042	-0.022	35.112	0.280	0.280	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.800	0.906	36.794	-7.751	-7.751	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.924	-0.959	36.590	8.445	8.445	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.025	-0.035	31.493	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.042	-0.021	33.940	0.252	0.252	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.049	0.004	29.390	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.010	-0.001	34.645	0.113	0.113	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.063	-0.029	34.253	0.062	0.062	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.004	-0.004	29.580	0.109	0.109	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.908	0.971	28.319	-10.011	-10.011	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.038	0.010	24.580	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.926	0.968	22.744	-12.950	-12.950	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.032	0.023	17.834	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.030	-0.021	19.782	0.175	0.175	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.074	0.040	19.779	-0.268	-0.268	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.007	-0.015	17.815	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.013	0.011	19.613	-0.518	-0.518	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.024	-0.023	21.862	0.528	0.528	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.003	0.010	23.509	-0.500	-0.500	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.797	0.874	24.931	-11.746	-11.746	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.029	0.013	28.899	-0.217	-0.217	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.732	-0.859	31.884	9.033	9.033	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.087	-0.062	33.448	0.145	0.145	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.027	-0.024	35.296	-0.186	-0.186	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.021	-0.002	38.594	-0.208	-0.208	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.002	0.012	40.037	0.079	0.079	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.886	-0.928	42.883	6.699	6.699	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.716	0.844	43.208	-6.995	-6.995	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.009	0.005	44.027	0.138	0.138	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.015	-0.017	39.287	0.032	0.032	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.059	-0.023	41.839	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.005	-0.009	35.098	0.145	0.145	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.791	0.869	37.726	-7.944	-7.944	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.008	-0.016	34.259	0.258	0.258	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.003	0.005	34.591	-0.393	-0.393	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.004	-0.020	32.825	0.390	0.390	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.002	-0.029	31.938	-0.260	-0.260	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.001	-0.007	33.697	0.149	0.149	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.034	0.020	32.788	-0.111	-0.111	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.027	-0.025	35.385	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.819	-0.869	38.850	8.202	8.202	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.842	0.885	34.131	-8.655	-8.655	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.002	-0.004	31.867	0.018	0.018	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.834	-0.855	29.701	10.584	10.584	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.019	-0.018	27.596	0.673	0.673	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.034	-0.013	28.280	-0.532	-0.532	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.029	-0.017	28.195	0.428	0.428	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.016	-0.020	29.246	0.341	0.341	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.009	0.001	31.224	-0.344	-0.344	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.818	0.897	32.448	-9.216	-9.216	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.006	0.006	35.116	-0.176	-0.176	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.010	-0.002	37.392	0.066	0.066	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.003	-0.023	40.897	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.810	-0.899	43.603	6.729	6.729	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.887	-0.930	46.246	6.922	6.922	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.014	0.034	44.351	0.165	0.165	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.035	0.017	41.886	0.183	0.183	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.026	-0.010	35.478	0.018	0.018	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.029	0.012	36.968	0.027	0.027	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.010	-0.011	33.112	0.160	0.160	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.800	-0.875	29.653	10.546	10.546	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.010	-0.006	27.086	0.333	0.333	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.007	0.007	26.054	-0.163	-0.163	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.023	0.016	24.064	0.452	0.452	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.017	-0.006	18.656	0.132	0.132	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.022	-0.009	17.203	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.048	-0.039	14.768	0.937	0.937	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.030	0.003	11.537	-0.770	-0.770	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.010	0.002	13.905	0.964	0.964	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.049	0.033	16.810	-0.182	-0.182	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.003	0.023	20.095	-0.537	-0.537	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.003	-0.024	22.793	-0.354	-0.354	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.782	-0.903	25.757	10.625	10.625	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.906	-0.934	26.428	11.325	11.325	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.822	-0.876	22.507	14.086	14.086	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.013	-0.003	25.352	-0.118	-0.118	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.793	0.894	28.269	-10.446	-10.446	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.024	-0.023	25.864	-0.654	-0.654	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.025	-0.012	26.142	-0.124	-0.124	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.008	-0.003	27.901	-0.213	-0.213	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.021	0.017	31.490	-0.261	-0.261	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.065	-0.034	26.865	-0.140	-0.140	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.023	-0.010	30.164	-0.135	-0.135	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.021	0.006	31.927	-0.214	-0.214	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.042	0.027	33.962	-0.202	-0.202	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.030	-0.021	32.729	-0.138	-0.138	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.036	-0.002	33.588	-0.139	-0.139	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.864	-0.930	36.679	7.697	7.697	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.090	-0.041	34.692	-0.233	-0.233	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.073	-0.019	35.621	-0.118	-0.118	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.860	-0.924	39.669	7.173	7.173	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.035	-0.038	39.640	-0.233	-0.233	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.048	-0.027	42.519	-0.098	-0.098	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.036	-0.017	37.631	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.804	0.913	40.960	-7.467	-7.467	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.045	0.007	37.583	0.170	0.170	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.025	-0.006	39.549	-0.218	-0.218	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.768	-0.879	41.428	7.452	7.452	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.076	-0.072	40.346	0.025	0.025	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.055	0.027	35.010	0.130	0.130	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.046	-0.012	38.308	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.773	0.878	40.737	-7.462	-7.462	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.014	-0.008	37.538	-0.118	-0.118	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.012	0.014	34.199	0.255	0.255	0.000	0.000	0.000	0.000
202	A	203	TRP	0	0.000	0.002	34.587	0.179	0.179	0.000	0.000	0.000	0.000

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