FMO DATABASE

FMODB ID: 7242K

Calculation Name: 1PKQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PKQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q63345

Base Structure: X-ray

Registration Date: 2023-06-26

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2203059.398066
FMO2-HF: Nuclear repulsion	2119527.126242
FMO2-HF: Total energy	-83532.271824
FMO2-MP2: Total energy	-83776.627585

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:ASP)

Summations of interaction energy for fragment #1(A:1: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.
5.857	12.205	2.466	-3.537	-5.275	0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.969

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	GLU	-1	-0.834	-0.867	3.864	37.177	39.093	-0.015	-0.872	-1.028	0.003
4	A	4	LEU	0	-0.008	-0.023	5.774	-3.216	-3.216	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.000	-0.005	9.417	-0.955	-0.955	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.003	-0.014	12.264	0.086	0.086	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.017	0.009	15.269	-0.403	-0.403	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.020	-0.003	18.708	-0.227	-0.227	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.073	0.049	18.914	0.369	0.369	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.016	-0.012	19.871	0.189	0.189	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.055	-0.021	23.399	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.040	0.023	26.551	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.005	-0.003	29.605	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.033	-0.036	32.286	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.003	0.001	34.936	0.166	0.166	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.025	0.015	35.936	-0.260	-0.260	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.781	-0.841	33.778	8.780	8.780	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.958	0.994	29.608	-9.882	-9.882	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.005	0.003	26.384	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.039	-0.026	24.123	-0.161	-0.161	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.027	0.008	20.759	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.007	0.003	18.151	0.361	0.361	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.031	-0.016	13.451	0.358	0.358	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.842	0.930	13.584	-16.315	-16.315	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.016	-0.008	9.140	1.876	1.876	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.018	-0.036	5.657	-1.482	-1.482	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.004	-0.003	3.425	-5.521	-4.765	0.020	-0.371	-0.404	0.001
28	A	28	SER	0	-0.010	0.002	8.548	-1.151	-1.151	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.037	0.022	8.213	0.988	0.988	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.068	-0.022	11.396	-1.189	-1.189	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.050	0.030	14.023	0.305	0.305	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.040	-0.010	15.651	-0.687	-0.687	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.015	0.018	18.367	-0.811	-0.811	0.000	0.000	0.000	0.000
34	A	30	ASN	0	-0.059	-0.024	19.230	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	30	GLN	0	-0.023	-0.005	20.365	-0.502	-0.502	0.000	0.000	0.000	0.000
36	A	30	LYS	1	0.981	1.004	18.760	-13.805	-13.805	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.021	0.009	14.229	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	32	TYR	0	-0.030	-0.027	13.107	-0.919	-0.919	0.000	0.000	0.000	0.000
39	A	33	LEU	0	-0.008	0.010	11.813	1.734	1.734	0.000	0.000	0.000	0.000
40	A	34	ALA	0	0.011	0.007	13.686	-1.575	-1.575	0.000	0.000	0.000	0.000
41	A	35	TRP	0	0.006	-0.018	15.100	0.918	0.918	0.000	0.000	0.000	0.000
42	A	36	TYR	0	-0.019	-0.023	14.968	-1.345	-1.345	0.000	0.000	0.000	0.000
43	A	37	GLN	0	0.015	0.008	19.478	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	38	GLN	0	-0.002	-0.005	19.889	0.471	0.471	0.000	0.000	0.000	0.000
45	A	39	LYS	1	0.823	0.900	22.784	-10.989	-10.989	0.000	0.000	0.000	0.000
46	A	40	PRO	0	0.049	-0.003	25.370	0.322	0.322	0.000	0.000	0.000	0.000
47	A	41	GLY	0	0.016	0.015	25.776	-0.381	-0.381	0.000	0.000	0.000	0.000
48	A	42	LEU	0	-0.046	-0.001	25.375	-0.175	-0.175	0.000	0.000	0.000	0.000
49	A	43	PRO	0	0.037	0.003	21.457	0.435	0.435	0.000	0.000	0.000	0.000
50	A	44	PRO	0	0.002	0.003	17.566	-0.568	-0.568	0.000	0.000	0.000	0.000
51	A	45	LYS	1	0.901	0.970	20.633	-11.579	-11.579	0.000	0.000	0.000	0.000
52	A	46	LEU	0	0.022	0.013	18.362	0.226	0.226	0.000	0.000	0.000	0.000
53	A	47	LEU	0	-0.062	-0.030	20.880	-0.832	-0.832	0.000	0.000	0.000	0.000
54	A	48	ILE	0	-0.024	-0.017	19.526	-0.689	-0.689	0.000	0.000	0.000	0.000
55	A	49	TYR	0	0.086	0.034	17.783	0.931	0.931	0.000	0.000	0.000	0.000
56	A	50	GLY	0	-0.001	0.000	17.171	-0.714	-0.714	0.000	0.000	0.000	0.000
57	A	51	ALA	0	0.002	0.009	16.960	-0.635	-0.635	0.000	0.000	0.000	0.000
58	A	52	SER	0	-0.033	-0.022	18.333	-0.314	-0.314	0.000	0.000	0.000	0.000
59	A	53	THR	0	-0.069	-0.040	21.842	-0.594	-0.594	0.000	0.000	0.000	0.000
60	A	54	ARG	1	0.875	0.954	22.616	-10.044	-10.044	0.000	0.000	0.000	0.000
61	A	55	GLU	-1	-0.802	-0.866	23.344	12.451	12.451	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.021	-0.060	25.257	-0.573	-0.573	0.000	0.000	0.000	0.000
63	A	57	GLY	0	-0.043	-0.017	28.752	0.058	0.058	0.000	0.000	0.000	0.000
64	A	58	VAL	0	-0.069	-0.016	25.530	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	59	PRO	0	-0.011	-0.012	28.899	-0.145	-0.145	0.000	0.000	0.000	0.000
66	A	60	ASP	-1	-0.878	-0.953	29.993	9.417	9.417	0.000	0.000	0.000	0.000
67	A	61	ARG	1	0.771	0.854	30.799	-9.546	-9.546	0.000	0.000	0.000	0.000
68	A	62	PHE	0	-0.014	0.008	25.587	0.192	0.192	0.000	0.000	0.000	0.000
69	A	63	THR	0	-0.042	-0.025	26.181	-0.128	-0.128	0.000	0.000	0.000	0.000
70	A	64	GLY	0	0.049	0.021	22.022	0.277	0.277	0.000	0.000	0.000	0.000
71	A	65	SER	0	-0.035	-0.018	21.584	-0.493	-0.493	0.000	0.000	0.000	0.000
72	A	66	GLY	0	0.059	0.020	19.369	0.446	0.446	0.000	0.000	0.000	0.000
73	A	67	SER	0	-0.043	-0.023	17.946	-0.381	-0.381	0.000	0.000	0.000	0.000
74	A	68	GLY	0	0.004	0.006	15.773	0.019	0.019	0.000	0.000	0.000	0.000
75	A	69	THR	0	0.023	-0.012	11.713	0.970	0.970	0.000	0.000	0.000	0.000
76	A	70	ASP	-1	-0.856	-0.894	13.728	17.788	17.788	0.000	0.000	0.000	0.000
77	A	71	PHE	0	0.004	-0.007	13.308	-0.911	-0.911	0.000	0.000	0.000	0.000
78	A	72	THR	0	-0.010	-0.013	17.904	0.009	0.009	0.000	0.000	0.000	0.000
79	A	73	LEU	0	-0.010	0.022	20.540	-0.215	-0.215	0.000	0.000	0.000	0.000
80	A	74	THR	0	-0.049	-0.060	22.131	-0.156	-0.156	0.000	0.000	0.000	0.000
81	A	75	ILE	0	0.000	0.020	25.946	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	76	SER	0	-0.014	-0.024	28.828	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	77	SER	0	-0.039	-0.037	32.093	-0.259	-0.259	0.000	0.000	0.000	0.000
84	A	78	VAL	0	0.004	0.008	29.977	0.062	0.062	0.000	0.000	0.000	0.000
85	A	79	GLN	0	-0.004	0.002	32.503	-0.583	-0.583	0.000	0.000	0.000	0.000
86	A	80	ALA	0	0.048	0.032	32.942	0.260	0.260	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.788	-0.892	32.654	9.403	9.403	0.000	0.000	0.000	0.000
88	A	82	ASP	-1	-0.786	-0.869	29.008	10.628	10.628	0.000	0.000	0.000	0.000
89	A	83	LEU	0	0.012	0.041	27.934	0.502	0.502	0.000	0.000	0.000	0.000
90	A	84	ALA	0	-0.042	-0.021	24.529	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	85	VAL	0	0.016	0.022	19.424	-0.133	-0.133	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.010	-0.027	20.284	0.016	0.016	0.000	0.000	0.000	0.000
93	A	87	TYR	0	0.017	0.007	14.957	0.363	0.363	0.000	0.000	0.000	0.000
94	A	89	GLN	0	-0.006	-0.023	10.422	-0.562	-0.562	0.000	0.000	0.000	0.000
95	A	90	ASN	0	0.041	0.016	5.242	-6.033	-6.033	0.000	0.000	0.000	0.000
96	A	91	ASP	-1	-0.899	-0.946	9.009	22.641	22.641	0.000	0.000	0.000	0.000
97	A	92	HIS	0	-0.030	-0.008	9.284	-0.247	-0.247	0.000	0.000	0.000	0.000
98	A	93	SER	0	-0.012	0.001	5.441	-0.987	-0.987	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.037	-0.012	6.115	0.356	0.356	0.000	0.000	0.000	0.000
100	A	95	PRO	0	0.033	0.016	2.660	-7.649	-4.477	2.459	-2.183	-3.448	0.024
101	A	96	LEU	0	-0.001	0.006	4.321	1.506	1.578	-0.001	-0.021	-0.050	0.000
102	A	97	THR	0	-0.026	-0.028	4.008	0.001	0.433	0.003	-0.090	-0.345	0.000
103	A	98	PHE	0	0.004	-0.011	7.072	-3.901	-3.901	0.000	0.000	0.000	0.000
104	A	99	GLY	0	0.023	0.018	9.113	1.915	1.915	0.000	0.000	0.000	0.000
105	A	100	ALA	0	-0.050	-0.035	11.399	-0.578	-0.578	0.000	0.000	0.000	0.000
106	A	101	GLY	0	0.001	0.010	13.342	-0.930	-0.930	0.000	0.000	0.000	0.000
107	A	102	THR	0	-0.051	-0.039	16.585	0.022	0.022	0.000	0.000	0.000	0.000
108	A	103	LYS	1	0.754	0.870	19.934	-11.622	-11.622	0.000	0.000	0.000	0.000
109	A	104	LEU	0	-0.013	-0.012	23.131	-0.156	-0.156	0.000	0.000	0.000	0.000
110	A	105	GLU	-1	-0.781	-0.892	26.282	10.778	10.778	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.020	-0.008	29.624	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	107	LYS	1	0.787	0.895	32.974	-9.059	-9.059	0.000	0.000	0.000	0.000
113	A	108	ARG	1	0.842	0.901	35.402	-7.795	-7.795	0.000	0.000	0.000	0.000
114	A	109	THR	0	0.024	0.008	39.076	0.011	0.011	0.000	0.000	0.000	0.000
115	A	110	VAL	0	-0.007	0.008	42.103	0.105	0.105	0.000	0.000	0.000	0.000
116	A	111	ALA	0	-0.027	-0.006	43.027	-0.098	-0.098	0.000	0.000	0.000	0.000
117	A	112	ALA	0	0.030	0.012	44.457	0.115	0.115	0.000	0.000	0.000	0.000
118	A	113	PRO	0	0.009	0.000	44.449	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	114	SER	0	0.004	0.020	46.399	-0.230	-0.230	0.000	0.000	0.000	0.000
120	A	115	VAL	0	-0.019	-0.008	47.588	0.088	0.088	0.000	0.000	0.000	0.000
121	A	116	PHE	0	-0.033	-0.007	47.975	-0.209	-0.209	0.000	0.000	0.000	0.000
122	A	117	ILE	0	-0.009	-0.009	48.759	0.119	0.119	0.000	0.000	0.000	0.000
123	A	118	PHE	0	0.001	0.000	47.223	-0.100	-0.100	0.000	0.000	0.000	0.000
124	A	119	PRO	0	0.024	0.009	50.492	0.089	0.089	0.000	0.000	0.000	0.000
125	A	120	PRO	0	-0.012	0.004	50.436	0.077	0.077	0.000	0.000	0.000	0.000
126	A	121	SER	0	0.009	-0.009	50.895	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	122	ASP	-1	-0.819	-0.929	52.786	5.671	5.671	0.000	0.000	0.000	0.000
128	A	123	GLU	-1	-0.867	-0.897	51.569	5.889	5.889	0.000	0.000	0.000	0.000
129	A	124	GLN	0	0.043	0.025	46.838	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	125	LEU	0	0.005	0.008	50.878	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	126	LYS	1	0.777	0.853	54.150	-5.811	-5.811	0.000	0.000	0.000	0.000
132	A	127	SER	0	-0.031	-0.007	50.018	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	128	GLY	0	-0.014	-0.001	50.669	0.114	0.114	0.000	0.000	0.000	0.000
134	A	129	THR	0	-0.048	-0.023	47.433	0.039	0.039	0.000	0.000	0.000	0.000
135	A	130	ALA	0	0.018	0.003	49.678	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	131	SER	0	0.000	-0.003	45.461	0.050	0.050	0.000	0.000	0.000	0.000
137	A	132	VAL	0	-0.043	-0.004	47.650	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	133	VAL	0	0.027	0.012	44.164	0.129	0.129	0.000	0.000	0.000	0.000
139	A	134	CYS	0	-0.061	-0.014	45.554	-0.117	-0.117	0.000	0.000	0.000	0.000
140	A	135	LEU	0	-0.019	0.000	42.538	0.191	0.191	0.000	0.000	0.000	0.000
141	A	136	LEU	0	0.004	0.003	42.867	-0.209	-0.209	0.000	0.000	0.000	0.000
142	A	137	ASN	0	0.000	-0.014	42.535	0.270	0.270	0.000	0.000	0.000	0.000
143	A	138	ASN	0	-0.031	-0.038	41.545	-0.163	-0.163	0.000	0.000	0.000	0.000
144	A	139	PHE	0	-0.005	0.006	39.659	-0.169	-0.169	0.000	0.000	0.000	0.000
145	A	140	TYR	0	0.102	0.030	35.158	0.220	0.220	0.000	0.000	0.000	0.000
146	A	141	PRO	0	0.011	-0.004	37.919	-0.241	-0.241	0.000	0.000	0.000	0.000
147	A	142	ARG	1	0.999	1.017	32.826	-9.577	-9.577	0.000	0.000	0.000	0.000
148	A	143	GLU	-1	-0.913	-0.964	35.638	8.714	8.714	0.000	0.000	0.000	0.000
149	A	144	ALA	0	-0.017	-0.005	38.864	-0.224	-0.224	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.889	0.949	41.467	-6.720	-6.720	0.000	0.000	0.000	0.000
151	A	146	VAL	0	0.045	0.015	43.228	-0.152	-0.152	0.000	0.000	0.000	0.000
152	A	147	GLN	0	-0.003	-0.001	45.104	0.181	0.181	0.000	0.000	0.000	0.000
153	A	148	TRP	0	0.013	0.000	45.244	-0.242	-0.242	0.000	0.000	0.000	0.000
154	A	149	LYS	1	0.791	0.873	49.626	-5.870	-5.870	0.000	0.000	0.000	0.000
155	A	150	VAL	0	0.012	0.005	52.918	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	151	ASP	-1	-0.774	-0.886	55.633	5.328	5.328	0.000	0.000	0.000	0.000
157	A	152	ASN	0	-0.047	-0.032	57.470	0.000	0.000	0.000	0.000	0.000	0.000
158	A	153	ALA	0	0.025	0.033	56.216	0.034	0.034	0.000	0.000	0.000	0.000
159	A	154	LEU	0	0.002	0.000	51.409	0.084	0.084	0.000	0.000	0.000	0.000
160	A	155	GLN	0	-0.019	0.005	49.205	0.024	0.024	0.000	0.000	0.000	0.000
161	A	156	SER	0	-0.008	-0.024	46.226	0.093	0.093	0.000	0.000	0.000	0.000
162	A	157	GLY	0	-0.020	0.002	43.154	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	158	ASN	0	0.011	-0.001	43.710	0.174	0.174	0.000	0.000	0.000	0.000
164	A	159	SER	0	0.021	0.008	43.807	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	160	GLN	0	-0.049	-0.009	37.521	0.180	0.180	0.000	0.000	0.000	0.000
166	A	161	GLU	-1	-0.839	-0.910	38.391	7.644	7.644	0.000	0.000	0.000	0.000
167	A	162	SER	0	-0.015	0.005	34.505	0.333	0.333	0.000	0.000	0.000	0.000
168	A	163	VAL	0	-0.007	-0.019	34.263	-0.281	-0.281	0.000	0.000	0.000	0.000
169	A	164	THR	0	-0.037	-0.014	33.367	0.189	0.189	0.000	0.000	0.000	0.000
170	A	165	GLU	-1	-0.802	-0.885	28.059	11.000	11.000	0.000	0.000	0.000	0.000
171	A	166	GLN	0	-0.021	-0.032	31.724	-0.080	-0.080	0.000	0.000	0.000	0.000
172	A	167	ASP	-1	-0.738	-0.857	33.278	8.733	8.733	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.107	-0.074	33.702	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	169	LYS	1	0.875	0.934	34.882	-8.492	-8.492	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.763	-0.847	38.401	7.780	7.780	0.000	0.000	0.000	0.000
176	A	171	SER	0	-0.039	-0.011	35.365	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	172	THR	0	-0.092	-0.055	36.826	0.062	0.062	0.000	0.000	0.000	0.000
178	A	173	TYR	0	0.003	-0.003	32.248	0.168	0.168	0.000	0.000	0.000	0.000
179	A	174	SER	0	0.040	0.018	37.488	-0.372	-0.372	0.000	0.000	0.000	0.000
180	A	175	LEU	0	-0.036	0.001	37.819	0.253	0.253	0.000	0.000	0.000	0.000
181	A	176	SER	0	-0.009	-0.007	39.295	-0.200	-0.200	0.000	0.000	0.000	0.000
182	A	177	SER	0	0.016	-0.020	40.210	0.138	0.138	0.000	0.000	0.000	0.000
183	A	178	THR	0	-0.001	-0.010	41.895	-0.203	-0.203	0.000	0.000	0.000	0.000
184	A	179	LEU	0	-0.005	0.012	43.666	0.103	0.103	0.000	0.000	0.000	0.000
185	A	180	THR	0	-0.022	-0.009	44.747	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	181	LEU	0	-0.022	0.000	46.817	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	182	SER	0	0.066	0.029	49.752	0.029	0.029	0.000	0.000	0.000	0.000
188	A	183	LYS	1	0.867	0.905	51.854	-5.589	-5.589	0.000	0.000	0.000	0.000
189	A	184	ALA	0	0.024	0.012	54.727	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	185	ASP	-1	-0.805	-0.914	53.829	5.708	5.708	0.000	0.000	0.000	0.000
191	A	186	TYR	0	0.031	0.033	53.708	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	187	GLU	-1	-0.804	-0.901	55.416	5.423	5.423	0.000	0.000	0.000	0.000
193	A	188	LYS	1	0.771	0.891	57.124	-5.732	-5.732	0.000	0.000	0.000	0.000
194	A	189	HIS	1	0.853	0.929	56.305	-5.664	-5.664	0.000	0.000	0.000	0.000
195	A	190	LYS	1	0.892	0.946	59.956	-5.051	-5.051	0.000	0.000	0.000	0.000
196	A	191	VAL	0	-0.018	-0.015	58.429	0.006	0.006	0.000	0.000	0.000	0.000
197	A	192	TYR	0	-0.004	-0.012	53.157	0.096	0.096	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.029	-0.002	53.843	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	195	GLU	-1	-0.783	-0.865	49.940	5.810	5.810	0.000	0.000	0.000	0.000
200	A	196	VAL	0	0.041	0.025	46.182	0.152	0.152	0.000	0.000	0.000	0.000
201	A	197	THR	0	-0.052	-0.035	46.763	-0.176	-0.176	0.000	0.000	0.000	0.000
202	A	198	HIS	0	0.050	0.018	41.718	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	199	GLN	0	0.045	0.022	42.823	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	200	GLY	0	0.003	-0.008	45.908	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	201	LEU	0	-0.073	-0.031	47.643	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	202	SER	0	-0.003	-0.008	50.417	0.003	0.003	0.000	0.000	0.000	0.000
207	A	203	SER	0	0.000	0.004	53.247	-0.116	-0.116	0.000	0.000	0.000	0.000
208	A	204	PRO	0	-0.031	-0.015	51.390	0.078	0.078	0.000	0.000	0.000	0.000
209	A	205	VAL	0	0.013	0.013	51.279	-0.136	-0.136	0.000	0.000	0.000	0.000
210	A	206	THR	0	-0.020	-0.029	51.793	0.105	0.105	0.000	0.000	0.000	0.000
211	A	207	LYS	1	0.862	0.925	52.271	-6.141	-6.141	0.000	0.000	0.000	0.000
212	A	208	SER	0	-0.009	-0.017	53.631	0.080	0.080	0.000	0.000	0.000	0.000
213	A	209	PHE	0	0.026	0.026	53.053	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	210	ASN	0	-0.041	-0.037	58.041	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	211	ARG	1	0.854	0.934	58.145	-5.307	-5.307	0.000	0.000	0.000	0.000
216	A	212	GLY	0	-0.007	-0.010	59.648	-0.089	-0.089	0.000	0.000	0.000	0.000
217	A	213	GLU	-1	-0.854	-0.890	59.689	5.207	5.207	0.000	0.000	0.000	0.000

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