FMO DATABASE

FMODB ID: N1R4Q

Calculation Name: 2WUX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WUX

Chain ID: A

ChEMBL ID:

UniProt ID: P04871

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2448977.318783
FMO2-HF: Nuclear repulsion	2361545.833627
FMO2-HF: Total energy	-87431.485156
FMO2-MP2: Total energy	-87688.52312

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:3:ASP)

Summations of interaction energy for fragment #1(A:3: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.
-65.169	-58.388	6.416	-6.508	-6.688	0.066

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.835 / 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	5	SER	0	-0.076	-0.043	1.993	-35.305	-30.324	5.767	-5.624	-5.123	0.068
4	A	6	TYR	0	0.024	0.011	2.999	8.533	10.226	0.650	-0.879	-1.464	-0.002
5	A	7	ARG	1	0.962	0.969	4.713	-49.263	-49.156	-0.001	-0.005	-0.101	0.000
6	A	8	PRO	0	-0.034	-0.001	7.524	-2.791	-2.791	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.030	0.022	9.928	0.881	0.881	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.013	0.011	9.315	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.037	-0.019	12.515	-0.803	-0.803	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.837	0.905	14.182	-16.653	-16.653	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.046	0.017	17.077	-0.317	-0.317	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.023	-0.010	18.177	0.423	0.423	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.005	0.000	23.032	-0.201	-0.201	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.015	-0.007	23.955	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.855	-0.927	29.309	8.080	8.080	0.000	0.000	0.000	0.000
16	A	18	ASN	0	0.029	0.001	31.638	0.056	0.056	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.899	0.971	30.788	-8.441	-8.441	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.031	0.007	26.807	0.320	0.320	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.005	0.008	24.207	-0.214	-0.214	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.977	0.995	18.822	-13.871	-13.871	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.026	-0.034	15.567	-0.857	-0.857	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.064	0.015	19.537	0.021	0.021	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.775	-0.888	15.143	17.079	17.079	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.059	-0.036	16.608	0.140	0.140	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.024	0.005	18.200	-0.280	-0.280	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.010	0.002	20.932	-0.391	-0.391	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.908	0.966	14.091	-19.587	-19.587	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.017	-0.020	19.921	0.376	0.376	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.043	-0.002	22.371	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	49	PRO	0	0.020	-0.003	15.877	-0.313	-0.313	0.000	0.000	0.000	0.000
31	A	50	LEU	0	0.042	0.010	18.148	-0.334	-0.334	0.000	0.000	0.000	0.000
32	A	51	ASP	-1	-0.892	-0.945	13.787	18.186	18.186	0.000	0.000	0.000	0.000
33	A	52	ASN	0	-0.037	-0.007	16.129	0.500	0.500	0.000	0.000	0.000	0.000
34	A	53	TYR	0	-0.019	0.002	18.012	-0.539	-0.539	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.010	0.001	19.859	0.410	0.410	0.000	0.000	0.000	0.000
36	A	55	VAL	0	-0.021	-0.005	22.799	-0.408	-0.408	0.000	0.000	0.000	0.000
37	A	56	ALA	0	-0.001	-0.001	25.432	0.234	0.234	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.935	-0.983	25.897	10.758	10.758	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.855	-0.937	29.204	8.195	8.195	0.000	0.000	0.000	0.000
40	A	59	PRO	0	0.044	0.011	32.778	0.056	0.056	0.000	0.000	0.000	0.000
41	A	60	PHE	0	-0.048	-0.028	34.617	-0.107	-0.107	0.000	0.000	0.000	0.000
42	A	61	LEU	0	-0.041	-0.006	32.646	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	62	GLY	0	0.027	0.040	30.659	0.220	0.220	0.000	0.000	0.000	0.000
44	A	63	PRO	0	-0.022	-0.018	28.905	-0.268	-0.268	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.009	0.005	31.819	-0.166	-0.166	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.829	0.895	35.294	-7.195	-7.195	0.000	0.000	0.000	0.000
47	A	66	ASN	0	0.005	-0.014	37.692	0.041	0.041	0.000	0.000	0.000	0.000
48	A	67	GLN	0	-0.033	-0.032	40.660	0.068	0.068	0.000	0.000	0.000	0.000
49	A	68	LYS	1	0.855	0.927	44.361	-6.427	-6.427	0.000	0.000	0.000	0.000
50	A	69	LEU	0	0.041	0.042	46.673	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	70	THR	0	-0.035	-0.034	50.092	0.012	0.012	0.000	0.000	0.000	0.000
52	A	71	LEU	0	-0.020	-0.011	52.279	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	72	PHE	0	-0.004	0.002	54.930	-0.114	-0.114	0.000	0.000	0.000	0.000
54	A	73	LYS	1	0.858	0.906	54.313	-5.538	-5.538	0.000	0.000	0.000	0.000
55	A	74	GLH	0	-0.022	-0.039	57.960	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	75	ILE	0	0.028	0.025	58.784	0.087	0.087	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.767	0.855	59.104	-5.137	-5.137	0.000	0.000	0.000	0.000
58	A	77	ASN	0	0.011	0.006	60.729	0.030	0.030	0.000	0.000	0.000	0.000
59	A	78	VAL	0	-0.008	-0.005	57.451	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.837	0.896	60.889	-4.754	-4.754	0.000	0.000	0.000	0.000
61	A	80	PRO	0	0.078	0.055	59.535	0.067	0.067	0.000	0.000	0.000	0.000
62	A	81	ASP	-1	-0.810	-0.889	57.533	5.302	5.302	0.000	0.000	0.000	0.000
63	A	82	THR	0	-0.087	-0.046	58.616	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	83	MET	0	-0.017	0.007	51.498	0.086	0.086	0.000	0.000	0.000	0.000
65	A	84	LYS	1	0.860	0.933	57.204	-5.009	-5.009	0.000	0.000	0.000	0.000
66	A	85	LEU	0	-0.025	0.002	56.623	0.115	0.115	0.000	0.000	0.000	0.000
67	A	86	VAL	0	-0.001	0.010	53.855	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	87	VAL	0	0.006	0.013	54.130	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	88	GLY	0	0.050	0.023	56.966	0.047	0.047	0.000	0.000	0.000	0.000
70	A	89	TRP	0	-0.027	0.000	52.695	-0.120	-0.120	0.000	0.000	0.000	0.000
71	A	90	LYS	1	1.027	0.999	58.401	-4.767	-4.767	0.000	0.000	0.000	0.000
72	A	91	GLY	0	0.083	0.024	56.521	0.047	0.047	0.000	0.000	0.000	0.000
73	A	92	LYS	1	1.012	1.003	56.927	-4.826	-4.826	0.000	0.000	0.000	0.000
74	A	93	GLU	-1	-0.858	-0.908	58.854	5.038	5.038	0.000	0.000	0.000	0.000
75	A	94	PHE	0	0.002	0.010	49.902	0.011	0.011	0.000	0.000	0.000	0.000
76	A	95	TYR	0	0.032	0.006	50.968	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	96	ARG	1	0.793	0.876	55.141	-5.094	-5.094	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.842	-0.912	55.719	5.345	5.345	0.000	0.000	0.000	0.000
79	A	98	THR	0	-0.019	-0.022	50.217	0.078	0.078	0.000	0.000	0.000	0.000
80	A	99	TRP	0	-0.003	0.000	52.457	0.023	0.023	0.000	0.000	0.000	0.000
81	A	100	THR	0	-0.026	-0.041	53.769	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.854	0.930	53.642	-5.515	-5.515	0.000	0.000	0.000	0.000
83	A	102	PHE	0	0.019	0.006	46.117	0.040	0.040	0.000	0.000	0.000	0.000
84	A	103	MET	0	-0.049	-0.011	50.589	0.098	0.098	0.000	0.000	0.000	0.000
85	A	104	GLU	-1	-0.929	-0.953	53.171	5.367	5.367	0.000	0.000	0.000	0.000
86	A	105	ASP	-1	-0.917	-0.947	49.504	6.152	6.152	0.000	0.000	0.000	0.000
87	A	106	SER	0	-0.012	-0.019	48.785	0.092	0.092	0.000	0.000	0.000	0.000
88	A	107	PHE	0	-0.085	-0.015	50.381	0.046	0.046	0.000	0.000	0.000	0.000
89	A	108	PRO	0	-0.023	-0.024	51.650	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	109	ILE	0	0.018	0.000	46.388	0.092	0.092	0.000	0.000	0.000	0.000
91	A	110	VAL	0	-0.034	-0.021	45.966	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	111	ASN	0	-0.035	-0.027	42.383	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.872	-0.922	41.261	6.930	6.930	0.000	0.000	0.000	0.000
94	A	113	GLN	0	-0.007	-0.030	40.308	0.226	0.226	0.000	0.000	0.000	0.000
95	A	114	GLU	-1	-0.814	-0.873	36.268	8.158	8.158	0.000	0.000	0.000	0.000
96	A	115	VAL	0	-0.008	-0.011	39.639	0.086	0.086	0.000	0.000	0.000	0.000
97	A	116	MET	0	-0.087	-0.020	33.666	0.030	0.030	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.774	-0.871	38.193	7.561	7.561	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.032	-0.016	40.199	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	119	PHE	0	0.018	0.005	37.632	0.009	0.009	0.000	0.000	0.000	0.000
101	A	120	LEU	0	-0.006	0.009	43.719	-0.130	-0.130	0.000	0.000	0.000	0.000
102	A	121	VAL	0	-0.017	-0.018	44.223	0.106	0.106	0.000	0.000	0.000	0.000
103	A	122	VAL	0	-0.005	-0.005	46.831	-0.164	-0.164	0.000	0.000	0.000	0.000
104	A	123	ASN	0	-0.008	-0.009	47.693	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	124	MET	0	-0.032	-0.001	48.524	-0.158	-0.158	0.000	0.000	0.000	0.000
106	A	125	ARG	1	0.905	0.945	51.273	-5.810	-5.810	0.000	0.000	0.000	0.000
107	A	126	PRO	0	0.051	0.033	53.619	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	127	THR	0	-0.067	-0.067	56.842	0.034	0.034	0.000	0.000	0.000	0.000
109	A	128	ARG	1	0.917	0.959	59.903	-4.973	-4.973	0.000	0.000	0.000	0.000
110	A	129	PRO	0	0.018	0.014	58.361	0.091	0.091	0.000	0.000	0.000	0.000
111	A	130	ASN	0	-0.034	-0.043	57.987	-0.066	-0.066	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.808	0.913	57.272	-5.168	-5.168	0.000	0.000	0.000	0.000
113	A	132	CYS	0	-0.053	-0.040	53.655	0.098	0.098	0.000	0.000	0.000	0.000
114	A	133	TYR	0	0.026	0.019	53.184	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.858	0.920	45.261	-6.619	-6.619	0.000	0.000	0.000	0.000
116	A	135	PHE	0	0.026	0.002	49.317	-0.123	-0.123	0.000	0.000	0.000	0.000
117	A	136	LEU	0	-0.020	-0.001	48.744	0.149	0.149	0.000	0.000	0.000	0.000
118	A	137	ALA	0	-0.003	-0.025	47.791	-0.125	-0.125	0.000	0.000	0.000	0.000
119	A	138	GLN	0	0.060	0.029	47.121	0.146	0.146	0.000	0.000	0.000	0.000
120	A	139	HIS	0	0.044	0.037	44.476	-0.167	-0.167	0.000	0.000	0.000	0.000
121	A	140	ALA	0	-0.002	0.004	49.534	0.020	0.020	0.000	0.000	0.000	0.000
122	A	141	LEU	0	-0.030	-0.007	44.907	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.900	0.955	49.475	-5.605	-5.605	0.000	0.000	0.000	0.000
124	A	143	CYS	0	0.047	0.017	51.754	0.106	0.106	0.000	0.000	0.000	0.000
125	A	144	ASP	-1	-0.824	-0.904	53.193	5.384	5.384	0.000	0.000	0.000	0.000
126	A	145	PRO	0	-0.152	-0.096	56.996	0.001	0.001	0.000	0.000	0.000	0.000
127	A	146	ASP	-1	-0.931	-0.948	59.208	4.846	4.846	0.000	0.000	0.000	0.000
128	A	147	TYR	0	0.049	0.005	57.469	0.093	0.093	0.000	0.000	0.000	0.000
129	A	148	VAL	0	-0.052	-0.012	60.608	0.040	0.040	0.000	0.000	0.000	0.000
130	A	149	PRO	0	-0.013	-0.002	58.239	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	150	HIS	0	0.033	0.024	60.200	-0.102	-0.102	0.000	0.000	0.000	0.000
132	A	151	ASP	-1	-0.766	-0.854	60.446	5.041	5.041	0.000	0.000	0.000	0.000
133	A	152	VAL	0	-0.020	-0.021	60.865	0.058	0.058	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.010	0.011	55.001	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.858	0.898	58.671	-5.109	-5.109	0.000	0.000	0.000	0.000
136	A	155	ILE	0	-0.019	-0.004	52.886	0.073	0.073	0.000	0.000	0.000	0.000
137	A	156	VAL	0	-0.004	-0.011	52.451	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.944	-0.956	48.039	6.347	6.347	0.000	0.000	0.000	0.000
139	A	158	PRO	0	-0.049	-0.010	48.245	0.063	0.063	0.000	0.000	0.000	0.000
140	A	159	SER	0	0.020	0.006	43.709	0.176	0.176	0.000	0.000	0.000	0.000
141	A	160	TRP	0	0.002	-0.013	44.152	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	161	VAL	0	-0.006	0.008	43.811	0.175	0.175	0.000	0.000	0.000	0.000
143	A	162	GLY	0	0.025	0.016	42.255	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	163	SER	0	0.049	0.009	42.434	-0.099	-0.099	0.000	0.000	0.000	0.000
145	A	164	ASN	0	-0.019	-0.004	42.076	-0.121	-0.121	0.000	0.000	0.000	0.000
146	A	165	ASN	0	-0.025	-0.011	44.178	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	166	GLU	-1	-0.789	-0.885	44.238	6.715	6.715	0.000	0.000	0.000	0.000
148	A	167	TYR	0	-0.046	-0.024	44.235	0.174	0.174	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.846	0.909	39.174	-7.536	-7.536	0.000	0.000	0.000	0.000
150	A	169	ILE	0	0.003	0.001	42.138	0.121	0.121	0.000	0.000	0.000	0.000
151	A	170	SER	0	-0.061	-0.039	39.736	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.011	-0.025	41.875	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.025	0.029	40.398	-0.131	-0.131	0.000	0.000	0.000	0.000
154	A	173	LYS	1	0.932	0.970	39.657	-7.095	-7.095	0.000	0.000	0.000	0.000
155	A	187	TYR	0	0.063	0.022	47.902	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.013	-0.010	50.001	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	189	ASN	0	0.038	0.015	53.430	0.078	0.078	0.000	0.000	0.000	0.000
158	A	190	SER	0	0.012	0.000	56.719	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	191	PHE	0	0.034	0.017	56.254	0.038	0.038	0.000	0.000	0.000	0.000
160	A	192	GLU	-1	-0.936	-0.972	58.019	4.914	4.914	0.000	0.000	0.000	0.000
161	A	193	GLN	0	0.078	0.031	56.346	0.128	0.128	0.000	0.000	0.000	0.000
162	A	194	PHE	0	-0.037	-0.013	50.393	0.067	0.067	0.000	0.000	0.000	0.000
163	A	195	ILE	0	-0.042	-0.036	54.196	0.076	0.076	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.853	-0.911	56.521	5.138	5.138	0.000	0.000	0.000	0.000
165	A	197	ARG	1	0.781	0.901	51.520	-5.716	-5.716	0.000	0.000	0.000	0.000
166	A	198	VAL	0	0.031	-0.001	51.832	0.116	0.116	0.000	0.000	0.000	0.000
167	A	199	ILE	0	-0.011	0.003	48.296	0.110	0.110	0.000	0.000	0.000	0.000
168	A	200	TRP	0	-0.042	-0.017	49.234	0.126	0.126	0.000	0.000	0.000	0.000
169	A	201	GLU	-1	-0.907	-0.948	49.393	5.952	5.952	0.000	0.000	0.000	0.000
170	A	202	ASN	0	-0.101	-0.040	45.080	0.212	0.212	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.012	-0.012	44.901	0.145	0.145	0.000	0.000	0.000	0.000
172	A	204	TYR	0	0.040	0.035	44.422	-0.087	-0.087	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.906	0.961	48.708	-5.462	-5.462	0.000	0.000	0.000	0.000
174	A	206	PRO	0	-0.017	0.009	49.050	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	207	ILE	0	-0.049	-0.018	51.074	-0.136	-0.136	0.000	0.000	0.000	0.000
176	A	208	VAL	0	0.043	-0.001	50.083	0.114	0.114	0.000	0.000	0.000	0.000
177	A	209	TYR	0	-0.034	-0.028	52.316	-0.113	-0.113	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.016	-0.009	50.586	0.138	0.138	0.000	0.000	0.000	0.000
179	A	211	GLY	0	0.043	0.011	53.182	-0.152	-0.152	0.000	0.000	0.000	0.000
180	A	212	THR	0	-0.038	-0.009	53.285	0.086	0.086	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.805	-0.895	51.077	6.010	6.010	0.000	0.000	0.000	0.000
182	A	214	SER	0	-0.014	-0.029	54.008	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	215	ALA	0	-0.008	-0.007	57.120	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.859	-0.923	60.240	4.910	4.910	0.000	0.000	0.000	0.000
185	A	217	GLU	-1	-0.829	-0.899	61.109	4.781	4.781	0.000	0.000	0.000	0.000
186	A	218	GLU	-1	-0.765	-0.848	57.820	5.330	5.330	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.915	-0.924	60.590	4.901	4.901	0.000	0.000	0.000	0.000
188	A	220	ILE	0	-0.022	-0.009	55.339	0.076	0.076	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.001	-0.007	56.749	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	222	LEU	0	-0.017	-0.021	53.683	0.118	0.118	0.000	0.000	0.000	0.000
191	A	223	GLU	-1	-0.830	-0.898	50.726	5.924	5.924	0.000	0.000	0.000	0.000
192	A	224	VAL	0	0.005	0.010	51.566	0.129	0.129	0.000	0.000	0.000	0.000
193	A	225	SER	0	-0.008	-0.013	48.477	-0.091	-0.091	0.000	0.000	0.000	0.000
194	A	226	LEU	0	0.023	0.028	47.507	0.049	0.049	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.030	-0.011	41.854	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.041	0.014	43.132	0.076	0.076	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.814	0.915	35.226	-8.282	-8.282	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.012	-0.008	39.488	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	231	LYS	1	0.830	0.892	33.113	-8.474	-8.474	0.000	0.000	0.000	0.000
200	A	232	GLU	-1	-0.827	-0.896	37.214	7.071	7.071	0.000	0.000	0.000	0.000
201	A	233	PHE	0	-0.037	-0.021	33.956	0.276	0.276	0.000	0.000	0.000	0.000
202	A	234	ALA	0	0.020	0.014	38.288	-0.169	-0.169	0.000	0.000	0.000	0.000
203	A	235	PRO	0	-0.016	-0.008	38.721	0.194	0.194	0.000	0.000	0.000	0.000
204	A	236	ASP	-1	-0.942	-0.956	37.471	7.897	7.897	0.000	0.000	0.000	0.000
205	A	237	ALA	0	-0.022	-0.024	39.592	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	238	PRO	0	-0.028	0.006	43.338	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	239	LEU	0	0.021	0.012	46.091	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	240	PHE	0	-0.027	-0.023	48.651	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	241	THR	0	-0.002	-0.006	52.306	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	242	GLY	0	-0.023	0.021	55.997	0.025	0.025	0.000	0.000	0.000	0.000
211	A	243	PRO	0	0.000	-0.019	57.796	-0.073	-0.073	0.000	0.000	0.000	0.000
212	A	244	ALA	0	0.054	0.021	52.852	0.015	0.015	0.000	0.000	0.000	0.000
213	A	245	TYR	0	-0.029	-0.012	48.031	-0.094	-0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)