FMO DATABASE

FMODB ID: ZNY8N

Calculation Name: 3QKY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QKY

Chain ID: A

ChEMBL ID:

UniProt ID: D0MFQ0

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	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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3173779.831273
FMO2-HF: Nuclear repulsion	3070041.281991
FMO2-HF: Total energy	-103738.549282
FMO2-MP2: Total energy	-104046.530409

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:30:ARG)

Summations of interaction energy for fragment #1(A:30:ARG)

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.
-62.514	-55.695	2.339	-4.461	-4.695	-0.012

Interaction energy analysis for fragmet #1(A:30:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.938 / q_NPA : 0.968

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	32	SER	0	0.005	0.015	3.804	-4.339	-0.261	-0.045	-2.320	-1.713	0.000
4	A	33	SER	0	0.000	-0.019	6.733	2.996	2.996	0.000	0.000	0.000	0.000
5	A	34	PRO	0	0.003	-0.001	8.384	-1.833	-1.833	0.000	0.000	0.000	0.000
6	A	35	GLN	0	0.047	0.035	10.360	-0.344	-0.344	0.000	0.000	0.000	0.000
7	A	36	GLU	-1	-0.797	-0.864	6.695	-28.710	-28.710	0.000	0.000	0.000	0.000
8	A	37	ALA	0	-0.041	-0.024	5.976	-1.471	-1.471	0.000	0.000	0.000	0.000
9	A	38	PHE	0	0.051	0.009	6.847	-0.230	-0.230	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.868	-0.943	10.429	-17.567	-17.567	0.000	0.000	0.000	0.000
11	A	40	ARG	1	0.815	0.907	4.431	31.796	31.895	-0.001	-0.004	-0.092	0.000
12	A	41	ALA	0	-0.007	-0.012	8.283	0.109	0.109	0.000	0.000	0.000	0.000
13	A	42	MET	0	0.013	0.011	9.930	1.101	1.101	0.000	0.000	0.000	0.000
14	A	43	GLU	-1	-0.880	-0.910	9.313	-23.777	-23.777	0.000	0.000	0.000	0.000
15	A	44	PHE	0	-0.047	-0.042	6.596	0.526	0.526	0.000	0.000	0.000	0.000
16	A	45	TYR	0	0.017	0.000	12.225	1.175	1.175	0.000	0.000	0.000	0.000
17	A	46	ASN	0	-0.015	-0.012	15.164	1.381	1.381	0.000	0.000	0.000	0.000
18	A	47	GLN	0	-0.032	0.009	13.432	1.031	1.031	0.000	0.000	0.000	0.000
19	A	48	GLY	0	0.004	-0.001	17.282	0.202	0.202	0.000	0.000	0.000	0.000
20	A	49	LYS	1	0.845	0.919	12.355	18.367	18.367	0.000	0.000	0.000	0.000
21	A	50	TYR	0	0.070	0.018	12.657	-1.548	-1.548	0.000	0.000	0.000	0.000
22	A	51	ASP	-1	-0.812	-0.886	11.082	-22.125	-22.125	0.000	0.000	0.000	0.000
23	A	52	ARG	1	0.820	0.895	4.294	43.242	43.388	-0.001	-0.006	-0.138	0.000
24	A	53	ALA	0	0.007	-0.002	8.534	-2.392	-2.392	0.000	0.000	0.000	0.000
25	A	54	ILE	0	-0.009	0.010	10.124	-0.825	-0.825	0.000	0.000	0.000	0.000
26	A	55	GLU	-1	-0.865	-0.917	4.614	-49.779	-49.668	-0.001	-0.006	-0.104	0.000
27	A	56	TYR	0	-0.069	-0.033	2.012	-7.225	-4.840	2.387	-2.125	-2.648	-0.012
28	A	57	PHE	0	0.049	0.007	6.945	0.715	0.715	0.000	0.000	0.000	0.000
29	A	58	LYS	1	0.875	0.940	8.980	22.578	22.578	0.000	0.000	0.000	0.000
30	A	59	ALA	0	-0.001	0.008	5.258	0.782	0.782	0.000	0.000	0.000	0.000
31	A	60	VAL	0	0.011	0.033	7.191	1.255	1.255	0.000	0.000	0.000	0.000
32	A	61	PHE	0	-0.026	-0.022	9.640	1.369	1.369	0.000	0.000	0.000	0.000
33	A	62	THR	0	-0.084	-0.053	7.730	0.682	0.682	0.000	0.000	0.000	0.000
34	A	63	TYR	0	-0.014	-0.021	6.447	1.934	1.934	0.000	0.000	0.000	0.000
35	A	64	GLY	0	0.000	0.010	12.489	1.457	1.457	0.000	0.000	0.000	0.000
36	A	65	ARG	1	0.837	0.883	14.791	16.349	16.349	0.000	0.000	0.000	0.000
37	A	66	THR	0	0.000	-0.003	17.445	0.296	0.296	0.000	0.000	0.000	0.000
38	A	67	HIS	0	0.011	0.016	13.507	1.030	1.030	0.000	0.000	0.000	0.000
39	A	68	GLU	-1	-0.898	-0.955	17.727	-13.765	-13.765	0.000	0.000	0.000	0.000
40	A	69	TRP	0	0.072	0.030	14.156	-0.267	-0.267	0.000	0.000	0.000	0.000
41	A	70	ALA	0	-0.066	-0.021	15.561	-0.570	-0.570	0.000	0.000	0.000	0.000
42	A	71	ALA	0	0.049	0.024	16.577	-0.231	-0.231	0.000	0.000	0.000	0.000
43	A	72	ASP	-1	-0.779	-0.885	17.515	-13.912	-13.912	0.000	0.000	0.000	0.000
44	A	73	ALA	0	0.006	0.006	13.084	-0.289	-0.289	0.000	0.000	0.000	0.000
45	A	74	GLN	0	-0.063	-0.028	14.879	-1.153	-1.153	0.000	0.000	0.000	0.000
46	A	75	PHE	0	-0.011	-0.001	17.178	0.124	0.124	0.000	0.000	0.000	0.000
47	A	76	TYR	0	0.023	-0.012	16.104	0.458	0.458	0.000	0.000	0.000	0.000
48	A	77	LEU	0	-0.024	0.016	13.031	-0.538	-0.538	0.000	0.000	0.000	0.000
49	A	78	ALA	0	0.000	0.002	15.798	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	79	ARG	1	0.852	0.893	19.355	12.777	12.777	0.000	0.000	0.000	0.000
51	A	80	ALA	0	-0.015	-0.002	15.267	0.253	0.253	0.000	0.000	0.000	0.000
52	A	81	TYR	0	0.018	0.012	13.851	-0.234	-0.234	0.000	0.000	0.000	0.000
53	A	82	TYR	0	0.011	0.001	17.925	0.594	0.594	0.000	0.000	0.000	0.000
54	A	83	GLN	0	-0.090	-0.042	19.380	0.931	0.931	0.000	0.000	0.000	0.000
55	A	84	ASN	0	-0.084	-0.059	15.108	0.740	0.740	0.000	0.000	0.000	0.000
56	A	85	LYS	1	0.877	0.940	18.846	12.982	12.982	0.000	0.000	0.000	0.000
57	A	86	GLU	-1	-0.817	-0.900	15.909	-18.616	-18.616	0.000	0.000	0.000	0.000
58	A	87	TYR	0	0.021	-0.006	20.298	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	88	LEU	0	0.027	0.013	23.006	0.157	0.157	0.000	0.000	0.000	0.000
60	A	89	LEU	0	-0.009	0.004	16.437	0.176	0.176	0.000	0.000	0.000	0.000
61	A	90	ALA	0	0.028	0.006	20.110	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	91	ALA	0	0.009	0.002	21.125	0.106	0.106	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.019	-0.003	21.146	0.053	0.053	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.769	-0.884	16.336	-17.380	-17.380	0.000	0.000	0.000	0.000
65	A	94	TYR	0	-0.004	-0.038	20.461	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	95	GLU	-1	-0.881	-0.927	23.480	-10.862	-10.862	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.882	0.936	18.826	15.269	15.269	0.000	0.000	0.000	0.000
68	A	97	PHE	0	-0.037	-0.027	21.014	0.034	0.034	0.000	0.000	0.000	0.000
69	A	98	ILE	0	0.005	0.007	22.933	0.230	0.230	0.000	0.000	0.000	0.000
70	A	99	GLN	0	-0.038	-0.016	25.413	0.052	0.052	0.000	0.000	0.000	0.000
71	A	100	ILE	0	-0.060	-0.020	20.906	0.153	0.153	0.000	0.000	0.000	0.000
72	A	101	TYR	0	-0.018	-0.014	19.512	-0.164	-0.164	0.000	0.000	0.000	0.000
73	A	102	GLN	0	0.006	-0.009	25.675	0.401	0.401	0.000	0.000	0.000	0.000
74	A	103	ILE	0	0.003	0.010	28.506	0.241	0.241	0.000	0.000	0.000	0.000
75	A	104	ASP	-1	-0.772	-0.856	24.365	-11.727	-11.727	0.000	0.000	0.000	0.000
76	A	105	PRO	0	0.032	0.004	27.508	0.128	0.128	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.737	0.828	21.352	12.846	12.846	0.000	0.000	0.000	0.000
78	A	107	VAL	0	-0.025	-0.003	27.527	-0.185	-0.185	0.000	0.000	0.000	0.000
79	A	108	PRO	0	0.009	0.009	28.594	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	109	GLN	0	0.059	0.020	27.841	0.077	0.077	0.000	0.000	0.000	0.000
81	A	110	ALA	0	-0.009	0.003	25.558	-0.154	-0.154	0.000	0.000	0.000	0.000
82	A	111	GLU	-1	-0.815	-0.908	26.941	-9.525	-9.525	0.000	0.000	0.000	0.000
83	A	112	TYR	0	-0.014	-0.028	29.963	0.005	0.005	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.751	-0.838	24.896	-12.033	-12.033	0.000	0.000	0.000	0.000
85	A	114	ARG	1	0.889	0.939	26.789	10.546	10.546	0.000	0.000	0.000	0.000
86	A	115	ALA	0	-0.011	-0.001	27.713	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	116	MET	0	0.006	0.007	28.923	0.219	0.219	0.000	0.000	0.000	0.000
88	A	117	CYS	0	-0.095	-0.019	25.415	-0.263	-0.263	0.000	0.000	0.000	0.000
89	A	118	TYR	0	-0.002	-0.006	27.468	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	119	TYR	0	-0.064	-0.062	30.362	0.031	0.031	0.000	0.000	0.000	0.000
91	A	120	LYS	1	0.850	0.931	27.694	10.355	10.355	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.010	-0.001	26.241	0.009	0.009	0.000	0.000	0.000	0.000
93	A	122	SER	0	-0.046	-0.013	30.026	0.256	0.256	0.000	0.000	0.000	0.000
94	A	123	PRO	0	0.034	0.024	33.681	0.009	0.009	0.000	0.000	0.000	0.000
95	A	124	PRO	0	0.027	-0.006	35.008	0.228	0.228	0.000	0.000	0.000	0.000
96	A	125	TYR	0	0.013	-0.022	38.271	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	126	GLU	-1	-0.848	-0.902	41.365	-7.030	-7.030	0.000	0.000	0.000	0.000
98	A	127	LEU	0	-0.032	-0.011	35.569	0.030	0.030	0.000	0.000	0.000	0.000
99	A	128	ASP	-1	-0.773	-0.877	36.715	-8.204	-8.204	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.027	0.005	36.857	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	130	THR	0	-0.019	-0.030	34.108	0.073	0.073	0.000	0.000	0.000	0.000
102	A	131	ASP	-1	-0.769	-0.898	30.563	-10.075	-10.075	0.000	0.000	0.000	0.000
103	A	132	THR	0	0.025	0.012	33.728	-0.188	-0.188	0.000	0.000	0.000	0.000
104	A	133	ARG	1	0.909	0.956	36.559	8.009	8.009	0.000	0.000	0.000	0.000
105	A	134	LYS	1	0.811	0.909	30.418	10.053	10.053	0.000	0.000	0.000	0.000
106	A	135	ALA	0	0.023	0.006	33.641	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	136	ILE	0	-0.029	-0.008	34.542	0.037	0.037	0.000	0.000	0.000	0.000
108	A	137	GLU	-1	-0.873	-0.942	36.895	-7.704	-7.704	0.000	0.000	0.000	0.000
109	A	138	ALA	0	-0.058	-0.016	32.731	0.003	0.003	0.000	0.000	0.000	0.000
110	A	139	PHE	0	0.025	-0.012	33.448	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	140	GLN	0	-0.001	0.007	36.559	0.244	0.244	0.000	0.000	0.000	0.000
112	A	141	LEU	0	0.023	0.023	34.950	0.096	0.096	0.000	0.000	0.000	0.000
113	A	142	PHE	0	-0.022	-0.016	33.628	0.027	0.027	0.000	0.000	0.000	0.000
114	A	143	ILE	0	-0.010	-0.021	36.428	0.056	0.056	0.000	0.000	0.000	0.000
115	A	144	ASP	-1	-0.915	-0.954	39.852	-7.215	-7.215	0.000	0.000	0.000	0.000
116	A	145	ARG	1	0.762	0.892	33.722	8.979	8.979	0.000	0.000	0.000	0.000
117	A	146	TYR	0	-0.067	-0.054	32.883	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	147	PRO	0	0.060	0.039	38.941	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	148	ASN	0	-0.025	-0.021	41.616	0.138	0.138	0.000	0.000	0.000	0.000
120	A	149	HIS	0	-0.016	0.003	33.437	0.057	0.057	0.000	0.000	0.000	0.000
121	A	150	GLU	-1	-0.867	-0.934	35.914	-7.949	-7.949	0.000	0.000	0.000	0.000
122	A	151	LEU	0	-0.045	-0.028	31.854	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	152	VAL	0	-0.010	0.001	36.491	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	153	ASP	-1	-0.836	-0.901	39.521	-7.220	-7.220	0.000	0.000	0.000	0.000
125	A	154	ASP	-1	-0.822	-0.894	35.667	-8.710	-8.710	0.000	0.000	0.000	0.000
126	A	155	ALA	0	-0.012	-0.007	36.687	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	156	THR	0	0.001	-0.014	37.935	0.067	0.067	0.000	0.000	0.000	0.000
128	A	157	GLN	0	-0.007	0.006	40.235	0.242	0.242	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.838	0.906	34.679	8.750	8.750	0.000	0.000	0.000	0.000
130	A	159	ILE	0	-0.004	0.005	38.596	0.028	0.028	0.000	0.000	0.000	0.000
131	A	160	ARG	1	0.820	0.905	40.692	6.934	6.934	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.857	-0.903	37.939	-8.227	-8.227	0.000	0.000	0.000	0.000
133	A	162	LEU	0	-0.043	-0.035	35.909	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	163	ARG	1	0.938	0.951	40.124	7.259	7.259	0.000	0.000	0.000	0.000
135	A	164	ALA	0	0.043	0.023	43.567	0.149	0.149	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.830	0.924	36.143	8.686	8.686	0.000	0.000	0.000	0.000
137	A	166	LEU	0	-0.058	-0.025	40.808	0.066	0.066	0.000	0.000	0.000	0.000
138	A	167	ALA	0	0.040	0.023	44.125	0.114	0.114	0.000	0.000	0.000	0.000
139	A	168	ARG	1	0.853	0.938	45.653	6.882	6.882	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.826	0.907	41.476	7.568	7.568	0.000	0.000	0.000	0.000
141	A	170	GLN	0	-0.018	-0.006	46.242	0.166	0.166	0.000	0.000	0.000	0.000
142	A	171	TYR	0	0.009	-0.022	49.351	0.123	0.123	0.000	0.000	0.000	0.000
143	A	172	GLU	-1	-0.861	-0.933	48.248	-6.220	-6.220	0.000	0.000	0.000	0.000
144	A	173	ALA	0	-0.042	-0.013	49.287	0.079	0.079	0.000	0.000	0.000	0.000
145	A	174	ALA	0	0.035	0.016	51.135	0.107	0.107	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.902	0.957	53.832	5.670	5.670	0.000	0.000	0.000	0.000
147	A	176	LEU	0	-0.069	-0.028	51.221	0.107	0.107	0.000	0.000	0.000	0.000
148	A	177	TYR	0	-0.005	-0.008	51.915	0.081	0.081	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.753	-0.837	56.868	-5.231	-5.231	0.000	0.000	0.000	0.000
150	A	179	ARG	1	0.928	0.963	52.831	5.918	5.918	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.859	0.937	54.161	5.757	5.757	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.848	-0.900	59.708	-4.814	-4.814	0.000	0.000	0.000	0.000
153	A	182	LEU	0	-0.054	-0.010	57.455	0.044	0.044	0.000	0.000	0.000	0.000
154	A	183	TYR	0	-0.006	-0.045	60.017	-0.120	-0.120	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.828	-0.877	61.215	-5.107	-5.107	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.016	0.004	56.667	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	186	ALA	0	-0.002	0.005	56.938	-0.104	-0.104	0.000	0.000	0.000	0.000
158	A	187	ALA	0	0.021	0.006	57.563	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	188	VAL	0	0.022	0.012	56.157	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	189	THR	0	-0.057	-0.038	52.096	-0.134	-0.134	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.054	-0.054	53.552	-0.130	-0.130	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.720	-0.860	55.291	-5.345	-5.345	0.000	0.000	0.000	0.000
163	A	192	ALA	0	-0.017	0.008	51.103	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	193	VAL	0	-0.063	-0.033	50.868	-0.117	-0.117	0.000	0.000	0.000	0.000
165	A	194	PHE	0	-0.020	0.002	51.832	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.815	-0.885	54.262	-5.602	-5.602	0.000	0.000	0.000	0.000
167	A	196	ALA	0	-0.055	-0.017	48.718	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.082	-0.056	45.433	-0.239	-0.239	0.000	0.000	0.000	0.000
169	A	198	PRO	0	0.077	0.042	49.562	0.002	0.002	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.781	-0.883	48.660	-6.529	-6.529	0.000	0.000	0.000	0.000
171	A	200	THR	0	-0.122	-0.057	46.980	-0.066	-0.066	0.000	0.000	0.000	0.000
172	A	201	PRO	0	0.033	0.004	48.389	0.090	0.090	0.000	0.000	0.000	0.000
173	A	202	TRP	0	0.017	0.000	47.385	0.089	0.089	0.000	0.000	0.000	0.000
174	A	203	ALA	0	-0.009	0.009	52.378	0.092	0.092	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.752	-0.855	54.319	-5.492	-5.492	0.000	0.000	0.000	0.000
176	A	205	ASP	-1	-0.837	-0.910	55.635	-5.529	-5.529	0.000	0.000	0.000	0.000
177	A	206	ALA	0	-0.035	-0.021	54.653	0.068	0.068	0.000	0.000	0.000	0.000
178	A	207	LEU	0	0.038	0.026	56.797	0.065	0.065	0.000	0.000	0.000	0.000
179	A	208	VAL	0	0.008	0.000	59.853	0.105	0.105	0.000	0.000	0.000	0.000
180	A	209	GLY	0	-0.046	-0.024	59.324	0.079	0.079	0.000	0.000	0.000	0.000
181	A	210	ALA	0	0.020	0.004	59.526	0.053	0.053	0.000	0.000	0.000	0.000
182	A	211	MET	0	-0.040	0.016	61.177	0.103	0.103	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.839	0.902	59.897	5.301	5.301	0.000	0.000	0.000	0.000
184	A	213	ALA	0	0.005	0.008	61.504	0.060	0.060	0.000	0.000	0.000	0.000
185	A	214	TYR	0	-0.016	-0.045	61.863	0.080	0.080	0.000	0.000	0.000	0.000
186	A	215	ILE	0	-0.020	-0.007	65.906	0.086	0.086	0.000	0.000	0.000	0.000
187	A	216	ALA	0	0.014	0.019	65.758	0.064	0.064	0.000	0.000	0.000	0.000
188	A	217	TYR	0	-0.075	-0.078	65.240	0.077	0.077	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.015	-0.005	67.293	0.053	0.053	0.000	0.000	0.000	0.000
190	A	219	GLU	-1	-0.814	-0.884	70.745	-4.424	-4.424	0.000	0.000	0.000	0.000
191	A	220	GLN	0	-0.025	0.009	66.151	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	221	SER	0	-0.072	-0.035	70.137	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	222	VAL	0	0.003	-0.005	72.274	0.059	0.059	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.948	0.937	75.422	3.893	3.893	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.035	0.013	77.436	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.915	0.952	68.588	4.565	4.565	0.000	0.000	0.000	0.000
197	A	226	GLN	0	-0.022	-0.005	72.541	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	227	PRO	0	0.030	0.030	73.094	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.779	-0.876	69.699	-4.530	-4.530	0.000	0.000	0.000	0.000
200	A	229	ARG	1	0.819	0.913	67.603	4.652	4.652	0.000	0.000	0.000	0.000
201	A	230	TYR	0	0.046	0.014	68.961	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	231	ARG	1	0.844	0.896	70.793	4.317	4.317	0.000	0.000	0.000	0.000
203	A	232	ARG	1	0.815	0.899	62.115	5.013	5.013	0.000	0.000	0.000	0.000
204	A	233	ALA	0	-0.008	-0.001	66.451	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	234	VAL	0	-0.013	-0.025	67.630	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.813	-0.903	66.716	-4.771	-4.771	0.000	0.000	0.000	0.000
207	A	236	LEU	0	-0.077	-0.040	62.110	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	237	TYR	0	0.011	-0.006	64.353	-0.047	-0.047	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.936	-0.957	66.516	-4.594	-4.594	0.000	0.000	0.000	0.000
210	A	239	ARG	1	0.836	0.916	57.832	5.387	5.387	0.000	0.000	0.000	0.000
211	A	240	LEU	0	-0.003	-0.002	61.401	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	241	LEU	0	-0.016	-0.006	63.086	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	242	GLN	0	-0.047	-0.032	64.286	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	243	ILE	0	-0.061	-0.028	57.842	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	244	PHE	0	-0.048	-0.035	55.464	-0.075	-0.075	0.000	0.000	0.000	0.000
216	A	245	PRO	0	0.031	0.028	60.848	0.041	0.041	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.916	-0.960	61.309	-5.032	-5.032	0.000	0.000	0.000	0.000
218	A	247	SER	0	-0.074	-0.063	60.356	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	248	PRO	0	-0.003	-0.010	60.131	0.098	0.098	0.000	0.000	0.000	0.000
220	A	249	LEU	0	-0.008	-0.015	59.587	0.098	0.098	0.000	0.000	0.000	0.000
221	A	250	LEU	0	0.032	0.040	63.448	0.067	0.067	0.000	0.000	0.000	0.000
222	A	251	ARG	1	0.861	0.904	66.212	4.552	4.552	0.000	0.000	0.000	0.000
223	A	252	THR	0	-0.017	-0.021	64.710	0.074	0.074	0.000	0.000	0.000	0.000
224	A	253	ALA	0	0.009	-0.007	65.063	0.041	0.041	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.800	-0.855	67.109	-4.400	-4.400	0.000	0.000	0.000	0.000
226	A	255	GLU	-1	-0.848	-0.910	70.621	-4.291	-4.291	0.000	0.000	0.000	0.000
227	A	256	LEU	0	-0.075	-0.039	65.729	0.042	0.042	0.000	0.000	0.000	0.000
228	A	257	TYR	0	0.041	0.018	69.901	0.061	0.061	0.000	0.000	0.000	0.000
229	A	258	THR	0	-0.020	-0.020	71.168	0.066	0.066	0.000	0.000	0.000	0.000
230	A	259	ARG	1	0.854	0.929	71.791	4.465	4.465	0.000	0.000	0.000	0.000
231	A	260	ALA	0	0.011	0.003	71.048	0.040	0.040	0.000	0.000	0.000	0.000
232	A	261	ARG	1	0.880	0.913	73.209	4.231	4.231	0.000	0.000	0.000	0.000
233	A	262	GLN	0	-0.024	0.005	75.678	0.033	0.033	0.000	0.000	0.000	0.000
234	A	263	ARG	1	0.854	0.898	73.251	4.368	4.368	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.048	-0.005	73.963	0.030	0.030	0.000	0.000	0.000	0.000
236	A	265	THR	0	-0.014	-0.023	77.297	0.038	0.038	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.946	-0.955	80.239	-3.957	-3.957	0.000	0.000	0.000	0.000
238	A	267	LEU	0	-0.070	-0.046	76.913	0.037	0.037	0.000	0.000	0.000	0.000
239	A	268	GLU	-1	-0.807	-0.884	77.728	-4.130	-4.130	0.000	0.000	0.000	0.000
240	A	269	GLY	0	-0.014	-0.002	81.599	0.036	0.036	0.000	0.000	0.000	0.000
241	A	270	ASP	-1	-0.783	-0.838	84.179	-3.712	-3.712	0.000	0.000	0.000	0.000
242	A	271	ALA	0	0.020	0.001	85.725	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	272	SER	0	-0.124	-0.075	87.754	0.017	0.017	0.000	0.000	0.000	0.000
244	A	273	LEU	0	-0.072	-0.032	80.090	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	274	ALA	0	-0.011	-0.007	83.834	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	275	GLN	0	0.004	-0.004	78.001	-0.055	-0.055	0.000	0.000	0.000	0.000
247	A	276	GLY	0	0.027	0.015	78.856	0.026	0.026	0.000	0.000	0.000	0.000
248	A	277	GLN	0	0.044	-0.012	76.953	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	278	ARG	1	0.896	0.937	69.137	4.525	4.525	0.000	0.000	0.000	0.000
250	A	279	GLN	0	-0.063	-0.026	72.752	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	280	ASN	0	0.009	0.040	73.817	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ARG)