FMO DATABASE

FMODB ID: ZN64N

Calculation Name: 5O01-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5O01

Chain ID: A

ChEMBL ID:
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UniProt ID: A8Y5U5

Base Structure: X-ray

Registration Date: 2023-09-26

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3101470.055287
FMO2-HF: Nuclear repulsion	2999867.925419
FMO2-HF: Total energy	-101602.129868
FMO2-MP2: Total energy	-101898.777246

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.
-64.256	-61.392	0.035	-1.51	-1.389	0.01

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 : -0.880 / q_NPA : -0.940

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	0.019	-0.003	3.850	-8.703	-6.471	0.030	-1.343	-0.919	0.010
4	A	5	LEU	0	0.024	0.016	6.690	-3.110	-3.110	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.838	-0.926	4.179	33.324	33.691	0.002	-0.087	-0.283	0.000
6	A	7	ARG	1	0.907	0.958	3.700	-41.968	-41.703	0.003	-0.080	-0.187	0.000
7	A	8	GLN	0	-0.039	-0.020	6.746	-3.135	-3.135	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.053	0.034	9.136	-2.726	-2.726	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.019	0.022	8.053	-2.727	-2.727	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.027	-0.025	10.043	-2.136	-2.136	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.018	0.017	12.517	-1.553	-1.553	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.034	-0.037	12.755	-1.460	-1.460	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.896	0.963	10.858	-22.197	-22.197	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.049	0.014	15.823	-1.114	-1.114	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.001	-0.001	17.978	-0.911	-0.911	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.803	-0.876	16.933	14.190	14.190	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.952	-0.974	18.112	14.663	14.663	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.016	0.006	21.715	-0.703	-0.703	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.802	0.881	19.491	-14.532	-14.532	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.801	0.873	19.850	-14.444	-14.444	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.013	-0.009	25.725	-0.530	-0.530	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.001	0.000	27.509	-0.428	-0.428	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.044	-0.028	25.952	-0.174	-0.174	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.066	-0.019	30.177	-0.194	-0.194	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.813	-0.910	31.853	8.534	8.534	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.009	-0.006	32.637	0.161	0.161	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.004	0.009	33.755	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.835	0.919	30.416	-9.531	-9.531	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.012	0.002	30.078	0.375	0.375	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.026	0.011	29.089	0.336	0.336	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.068	0.038	27.247	0.311	0.311	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.024	-0.017	23.550	0.564	0.564	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.012	-0.002	24.328	0.552	0.552	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.901	-0.939	24.881	11.656	11.656	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.005	0.029	20.402	1.232	1.232	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.008	-0.013	20.014	0.902	0.902	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.031	-0.024	20.848	0.509	0.509	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.002	0.009	17.061	0.589	0.589	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.036	-0.025	14.352	1.124	1.124	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.008	0.005	16.660	0.898	0.898	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.773	-0.878	18.539	15.303	15.303	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.041	-0.021	12.884	0.968	0.968	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.848	0.900	10.710	-22.870	-22.870	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.012	-0.017	15.396	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.885	0.957	12.960	-22.394	-22.394	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.819	-0.881	11.602	25.004	25.004	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.023	0.025	13.505	0.228	0.228	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.836	-0.893	15.788	16.223	16.223	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.078	0.009	17.472	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.952	0.986	20.404	-13.399	-13.399	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.800	0.885	14.048	-21.090	-21.090	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.036	0.031	19.449	-0.405	-0.405	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.766	-0.860	21.022	10.754	10.754	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.081	-0.060	22.087	-0.684	-0.684	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.003	0.010	18.298	-0.345	-0.345	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.078	0.022	22.998	-0.453	-0.453	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.865	0.923	25.986	-11.149	-11.149	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.864	-0.913	23.363	12.474	12.474	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.004	-0.008	26.593	-0.344	-0.344	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.024	0.001	28.189	-0.358	-0.358	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.011	-0.013	29.336	-0.278	-0.278	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.821	0.869	28.171	-10.537	-10.537	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.022	0.011	31.955	-0.257	-0.257	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.008	-0.009	34.157	-0.186	-0.186	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.813	-0.855	33.377	9.193	9.193	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.046	0.001	35.527	-0.182	-0.182	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.952	0.961	38.337	-7.644	-7.644	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.920	0.975	41.225	-7.317	-7.317	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.013	-0.022	39.296	0.204	0.204	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.820	-0.914	37.198	8.235	8.235	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.018	-0.004	38.019	0.227	0.227	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.778	-0.858	37.293	8.629	8.629	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.007	0.000	31.436	0.290	0.290	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.032	-0.015	33.691	0.318	0.318	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.011	0.000	34.770	0.228	0.228	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.030	0.017	32.942	0.158	0.158	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.015	0.004	29.467	0.323	0.323	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.005	-0.007	30.522	0.266	0.266	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.033	-0.028	32.236	0.138	0.138	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.004	0.001	26.238	0.228	0.228	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.012	-0.012	27.491	0.408	0.408	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.007	0.006	28.913	0.134	0.134	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.008	-0.007	26.242	0.477	0.477	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.033	0.000	22.915	0.332	0.332	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.087	-0.088	26.058	0.206	0.206	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.860	-0.927	28.589	10.927	10.927	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.802	0.893	21.457	-13.826	-13.826	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.041	-0.012	24.475	0.400	0.400	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.022	0.006	25.584	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.783	0.910	27.100	-11.596	-11.596	0.000	0.000	0.000	0.000
91	A	92	MET	0	0.036	0.008	30.744	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.868	-0.946	33.417	8.459	8.459	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.765	0.873	31.752	-9.433	-9.433	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.020	0.013	31.877	0.039	0.039	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.007	0.008	33.327	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.782	-0.868	36.166	8.737	8.737	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.014	-0.022	32.445	-0.100	-0.100	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.059	0.026	31.631	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.796	-0.889	36.585	7.399	7.399	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.037	-0.012	36.975	-0.194	-0.194	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.018	0.009	36.084	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.004	0.011	38.170	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.793	0.892	41.552	-7.142	-7.142	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.001	0.000	38.199	-0.158	-0.158	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.021	-0.023	40.540	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.017	0.012	42.930	-0.122	-0.122	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.875	-0.917	45.858	6.722	6.722	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.083	-0.053	44.246	-0.118	-0.118	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.007	0.001	46.821	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.026	-0.010	41.097	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.796	-0.888	43.774	7.146	7.146	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.837	-0.877	45.118	6.660	6.660	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.021	-0.034	41.518	0.109	0.109	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.796	-0.882	37.212	8.566	8.566	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.818	0.900	34.140	-8.712	-8.712	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.014	0.017	37.563	0.159	0.159	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.052	0.033	40.359	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.021	-0.021	33.984	0.082	0.082	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.035	-0.021	35.693	0.170	0.170	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.806	0.904	37.247	-7.104	-7.104	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.064	0.025	36.019	-0.215	-0.215	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.029	-0.017	32.322	-0.119	-0.119	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.018	0.002	35.979	0.088	0.088	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.015	0.018	38.202	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.031	-0.001	35.128	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.007	-0.003	33.151	0.009	0.009	0.000	0.000	0.000	0.000
127	A	128	PHE	0	-0.022	-0.026	37.033	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.933	0.988	38.722	-8.429	-8.429	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.057	-0.042	33.290	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.059	-0.027	38.251	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.838	0.911	40.416	-7.721	-7.721	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.941	0.988	41.720	-7.855	-7.855	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.031	0.010	45.228	0.080	0.080	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.832	-0.924	46.542	6.694	6.694	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.807	0.879	43.980	-7.279	-7.279	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.020	0.001	42.946	0.091	0.091	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.781	-0.874	44.175	6.480	6.480	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.029	0.022	47.220	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.029	0.010	42.752	0.032	0.032	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.028	-0.001	38.556	0.108	0.108	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.037	-0.015	44.011	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.822	-0.911	45.743	6.917	6.917	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.033	-0.005	41.510	0.019	0.019	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.043	-0.016	43.505	0.064	0.064	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.828	-0.901	45.434	6.333	6.333	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.039	-0.029	43.913	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.008	-0.022	38.171	0.060	0.060	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.090	-0.069	44.048	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.709	0.823	47.275	-6.596	-6.596	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.073	-0.015	42.828	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.815	-0.862	40.997	8.031	8.031	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.026	0.005	44.377	-0.184	-0.184	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.748	-0.854	45.782	6.797	6.797	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.031	-0.012	46.374	0.179	0.179	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.052	0.016	41.766	0.127	0.127	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.062	0.021	37.556	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.740	0.820	36.681	-8.308	-8.308	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.047	0.035	39.504	0.016	0.016	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.003	0.003	41.352	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.003	-0.007	36.711	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.013	0.014	39.567	0.071	0.071	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.028	-0.038	41.627	-0.140	-0.140	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.018	0.002	38.361	-0.149	-0.149	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.036	-0.029	37.125	0.041	0.041	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.033	0.018	40.935	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.048	0.027	44.493	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.051	-0.043	38.947	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.034	-0.017	42.334	0.064	0.064	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.036	-0.036	43.804	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.002	-0.001	43.273	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.116	-0.063	42.226	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.039	-0.027	43.865	0.042	0.042	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.018	-0.003	47.756	-0.101	-0.101	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.779	-0.856	49.781	6.076	6.076	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.015	-0.017	50.358	0.113	0.113	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.874	-0.925	51.325	5.961	5.961	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.811	0.878	51.537	-6.189	-6.189	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.028	-0.013	47.202	0.126	0.126	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.073	-0.045	47.865	0.133	0.133	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.007	0.001	49.723	0.063	0.063	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.028	-0.001	46.895	0.031	0.031	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.041	0.016	41.669	0.125	0.125	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.822	-0.865	46.205	6.407	6.407	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.893	0.951	48.573	-6.336	-6.336	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.022	0.013	43.009	0.044	0.044	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.024	-0.019	44.173	0.121	0.121	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.012	-0.009	45.306	0.034	0.034	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.051	-0.005	43.529	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.814	0.867	37.289	-8.480	-8.480	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.054	-0.029	42.193	0.078	0.078	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.058	-0.033	44.783	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.034	-0.004	40.006	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.065	-0.026	39.683	0.208	0.208	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.835	-0.911	36.995	8.303	8.303	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.001	-0.016	33.344	0.036	0.036	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.071	-0.036	33.325	0.235	0.235	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.043	-0.016	35.184	-0.078	-0.078	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.783	-0.884	31.782	10.406	10.406	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.027	0.000	33.315	-0.212	-0.212	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.023	-0.015	31.751	-0.220	-0.220	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.779	-0.860	33.756	8.986	8.986	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.008	0.027	35.456	-0.275	-0.275	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.096	-0.081	35.401	-0.174	-0.174	0.000	0.000	0.000	0.000
204	A	205	GLN	0	0.011	-0.005	34.687	-0.168	-0.168	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.043	0.022	37.336	-0.180	-0.180	0.000	0.000	0.000	0.000
206	A	207	PHE	0	0.002	-0.007	40.796	-0.242	-0.242	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.028	-0.015	36.621	-0.150	-0.150	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.039	-0.019	38.519	-0.088	-0.088	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.033	0.012	42.008	-0.161	-0.161	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.005	0.006	44.265	-0.178	-0.178	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.036	-0.022	42.839	-0.163	-0.163	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.026	0.021	44.973	-0.132	-0.132	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.018	-0.070	47.678	-0.104	-0.104	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.916	0.955	45.215	-7.311	-7.311	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.043	-0.020	48.788	-0.085	-0.085	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.016	0.017	50.615	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.008	0.015	53.071	-0.141	-0.141	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.853	-0.914	53.520	5.983	5.983	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.008	-0.032	50.934	0.165	0.165	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.036	-0.001	51.090	0.180	0.180	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.938	0.967	50.691	-6.233	-6.233	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.014	0.018	48.009	0.157	0.157	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.804	-0.900	45.197	7.542	7.542	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.035	-0.003	46.404	0.146	0.146	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.087	-0.027	45.054	0.050	0.050	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.064	0.024	41.270	0.235	0.235	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.766	-0.871	41.562	7.575	7.575	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.879	0.960	42.610	-6.953	-6.953	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.050	0.023	38.640	0.156	0.156	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.754	0.862	37.965	-7.342	-7.342	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.812	0.883	37.793	-7.166	-7.166	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.010	0.012	36.358	0.136	0.136	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.939	0.945	29.191	-10.242	-10.242	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.017	0.009	33.177	0.308	0.308	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.016	-0.017	34.247	0.184	0.184	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.017	0.012	31.354	0.178	0.178	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.013	0.006	29.803	0.504	0.504	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.002	0.006	31.047	0.165	0.165	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.039	-0.030	33.746	0.015	0.015	0.000	0.000	0.000	0.000
240	A	241	HIS	0	0.020	0.010	31.186	-0.212	-0.212	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.023	0.004	34.508	0.059	0.059	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.005	-0.006	34.469	0.026	0.026	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.010	0.017	36.736	-0.161	-0.161	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.898	0.943	37.480	-8.242	-8.242	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.966	0.969	40.601	-7.141	-7.141	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.032	0.024	39.548	-0.126	-0.126	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.014	0.005	37.454	0.075	0.075	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.022	0.006	33.043	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.006	0.006	29.498	-0.100	-0.100	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.012	0.011	30.567	0.293	0.293	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.004	-0.007	24.320	0.117	0.117	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.791	-0.875	27.075	11.312	11.312	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.858	0.913	24.310	-11.763	-11.763	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.062	-0.025	24.157	0.402	0.402	0.000	0.000	0.000	0.000

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