FMO DATABASE

FMODB ID: RY528

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3179849.281546
FMO2-HF: Nuclear repulsion	3076110.335461
FMO2-HF: Total energy	-103738.946085
FMO2-MP2: Total energy	-104046.961804

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.
-67.096	-61.607	1.438	-2.874	-4.053	-0.013

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 : 0.965 / q_NPA : 0.981

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	-0.010	-0.002	3.896	-3.530	-1.140	-0.017	-1.372	-1.001	0.001
4	A	33	SER	0	0.010	-0.017	6.545	3.253	3.253	0.000	0.000	0.000	0.000
5	A	34	PRO	0	0.002	0.001	8.413	-2.055	-2.055	0.000	0.000	0.000	0.000
6	A	35	GLN	0	0.004	0.007	10.438	-0.194	-0.194	0.000	0.000	0.000	0.000
7	A	36	GLU	-1	-0.822	-0.882	6.578	-29.625	-29.625	0.000	0.000	0.000	0.000
8	A	37	ALA	0	-0.054	-0.026	5.876	-1.723	-1.723	0.000	0.000	0.000	0.000
9	A	38	PHE	0	0.069	0.017	6.865	-0.439	-0.439	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.824	-0.915	10.387	-17.738	-17.738	0.000	0.000	0.000	0.000
11	A	40	ARG	1	0.832	0.910	5.202	31.379	31.379	0.000	0.000	0.000	0.000
12	A	41	ALA	0	0.002	0.001	8.695	-0.182	-0.182	0.000	0.000	0.000	0.000
13	A	42	MET	0	0.012	0.011	9.774	1.130	1.130	0.000	0.000	0.000	0.000
14	A	43	GLU	-1	-0.867	-0.909	10.102	-23.436	-23.436	0.000	0.000	0.000	0.000
15	A	44	PHE	0	-0.037	-0.036	6.558	0.688	0.688	0.000	0.000	0.000	0.000
16	A	45	TYR	0	0.023	0.006	12.242	1.005	1.005	0.000	0.000	0.000	0.000
17	A	46	ASN	0	-0.020	-0.010	14.915	1.377	1.377	0.000	0.000	0.000	0.000
18	A	47	GLN	0	-0.029	0.012	13.009	1.368	1.368	0.000	0.000	0.000	0.000
19	A	48	GLY	0	0.015	0.003	17.005	0.122	0.122	0.000	0.000	0.000	0.000
20	A	49	LYS	1	0.814	0.902	12.120	18.670	18.670	0.000	0.000	0.000	0.000
21	A	50	TYR	0	0.077	0.022	12.109	-1.610	-1.610	0.000	0.000	0.000	0.000
22	A	51	ASP	-1	-0.812	-0.891	10.535	-23.022	-23.022	0.000	0.000	0.000	0.000
23	A	52	ARG	1	0.814	0.895	4.110	44.548	44.702	-0.001	-0.007	-0.145	0.000
24	A	53	ALA	0	0.014	0.007	8.019	-2.660	-2.660	0.000	0.000	0.000	0.000
25	A	54	ILE	0	-0.016	0.000	10.046	-0.463	-0.463	0.000	0.000	0.000	0.000
26	A	55	GLU	-1	-0.879	-0.926	3.936	-55.468	-55.145	-0.001	-0.107	-0.215	-0.001
27	A	56	TYR	0	-0.084	-0.047	2.404	-6.291	-3.669	1.457	-1.388	-2.692	-0.013
28	A	57	PHE	0	0.046	0.005	6.585	1.097	1.097	0.000	0.000	0.000	0.000
29	A	58	LYS	1	0.873	0.934	8.942	22.845	22.845	0.000	0.000	0.000	0.000
30	A	59	ALA	0	-0.024	-0.005	5.177	0.800	0.800	0.000	0.000	0.000	0.000
31	A	60	VAL	0	0.011	0.028	7.177	0.955	0.955	0.000	0.000	0.000	0.000
32	A	61	PHE	0	-0.031	-0.022	9.768	1.364	1.364	0.000	0.000	0.000	0.000
33	A	62	THR	0	-0.079	-0.050	7.624	0.734	0.734	0.000	0.000	0.000	0.000
34	A	63	TYR	0	-0.005	-0.013	6.450	1.987	1.987	0.000	0.000	0.000	0.000
35	A	64	GLY	0	0.002	0.008	12.430	1.495	1.495	0.000	0.000	0.000	0.000
36	A	65	ARG	1	0.838	0.884	14.889	16.463	16.463	0.000	0.000	0.000	0.000
37	A	66	THR	0	0.016	0.003	17.607	0.268	0.268	0.000	0.000	0.000	0.000
38	A	67	HIS	0	0.003	0.015	13.821	1.009	1.009	0.000	0.000	0.000	0.000
39	A	68	GLU	-1	-0.887	-0.955	17.900	-14.074	-14.074	0.000	0.000	0.000	0.000
40	A	69	TRP	0	0.058	0.023	14.051	-0.227	-0.227	0.000	0.000	0.000	0.000
41	A	70	ALA	0	-0.062	-0.014	15.443	-0.528	-0.528	0.000	0.000	0.000	0.000
42	A	71	ALA	0	0.051	0.024	16.451	-0.226	-0.226	0.000	0.000	0.000	0.000
43	A	72	ASP	-1	-0.768	-0.876	17.418	-14.048	-14.048	0.000	0.000	0.000	0.000
44	A	73	ALA	0	0.006	0.000	12.850	-0.327	-0.327	0.000	0.000	0.000	0.000
45	A	74	GLN	0	-0.070	-0.029	14.613	-1.233	-1.233	0.000	0.000	0.000	0.000
46	A	75	PHE	0	-0.009	-0.003	17.068	0.106	0.106	0.000	0.000	0.000	0.000
47	A	76	TYR	0	0.009	-0.016	15.852	0.449	0.449	0.000	0.000	0.000	0.000
48	A	77	LEU	0	-0.019	0.017	12.450	-0.528	-0.528	0.000	0.000	0.000	0.000
49	A	78	ALA	0	0.004	0.003	15.417	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	79	ARG	1	0.849	0.896	18.889	12.976	12.976	0.000	0.000	0.000	0.000
51	A	80	ALA	0	-0.018	-0.004	14.756	0.252	0.252	0.000	0.000	0.000	0.000
52	A	81	TYR	0	-0.005	0.007	13.506	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	82	TYR	0	0.011	-0.003	17.705	0.582	0.582	0.000	0.000	0.000	0.000
54	A	83	GLN	0	-0.065	-0.029	18.896	1.008	1.008	0.000	0.000	0.000	0.000
55	A	84	ASN	0	-0.059	-0.052	14.608	1.024	1.024	0.000	0.000	0.000	0.000
56	A	85	LYS	1	0.869	0.940	18.392	13.589	13.589	0.000	0.000	0.000	0.000
57	A	86	GLU	-1	-0.805	-0.894	15.530	-18.970	-18.970	0.000	0.000	0.000	0.000
58	A	87	TYR	0	0.003	-0.020	19.880	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	88	LEU	0	0.012	0.005	22.525	0.249	0.249	0.000	0.000	0.000	0.000
60	A	89	LEU	0	-0.018	0.001	16.163	0.196	0.196	0.000	0.000	0.000	0.000
61	A	90	ALA	0	0.020	0.008	19.798	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	91	ALA	0	0.032	0.015	20.827	0.127	0.127	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.010	0.005	20.725	0.027	0.027	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.766	-0.881	15.822	-17.789	-17.789	0.000	0.000	0.000	0.000
65	A	94	TYR	0	0.009	-0.028	19.957	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	95	GLU	-1	-0.867	-0.917	23.036	-10.922	-10.922	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.867	0.925	18.520	15.368	15.368	0.000	0.000	0.000	0.000
68	A	97	PHE	0	-0.034	-0.022	20.861	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	98	ILE	0	-0.001	0.003	22.672	0.226	0.226	0.000	0.000	0.000	0.000
70	A	99	GLN	0	-0.031	-0.020	24.956	0.008	0.008	0.000	0.000	0.000	0.000
71	A	100	ILE	0	-0.047	-0.008	20.625	0.169	0.169	0.000	0.000	0.000	0.000
72	A	101	TYR	0	-0.009	-0.012	19.410	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	102	GLN	0	-0.014	-0.017	25.297	0.459	0.459	0.000	0.000	0.000	0.000
74	A	103	ILE	0	-0.010	0.004	28.216	0.307	0.307	0.000	0.000	0.000	0.000
75	A	104	ASP	-1	-0.773	-0.852	24.464	-11.696	-11.696	0.000	0.000	0.000	0.000
76	A	105	PRO	0	0.021	-0.004	27.682	0.110	0.110	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.735	0.823	21.245	12.944	12.944	0.000	0.000	0.000	0.000
78	A	107	VAL	0	-0.026	-0.001	27.450	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	108	PRO	0	0.041	0.023	28.516	-0.084	-0.084	0.000	0.000	0.000	0.000
80	A	109	GLN	0	0.016	0.009	27.920	0.190	0.190	0.000	0.000	0.000	0.000
81	A	110	ALA	0	0.025	0.012	25.253	-0.158	-0.158	0.000	0.000	0.000	0.000
82	A	111	GLU	-1	-0.811	-0.887	26.688	-9.763	-9.763	0.000	0.000	0.000	0.000
83	A	112	TYR	0	0.012	-0.030	29.592	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.750	-0.832	24.581	-12.281	-12.281	0.000	0.000	0.000	0.000
85	A	114	ARG	1	0.863	0.921	26.418	10.544	10.544	0.000	0.000	0.000	0.000
86	A	115	ALA	0	-0.013	-0.001	27.313	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	116	MET	0	-0.005	0.003	28.659	0.215	0.215	0.000	0.000	0.000	0.000
88	A	117	CYS	0	-0.093	-0.033	24.985	-0.264	-0.264	0.000	0.000	0.000	0.000
89	A	118	TYR	0	-0.001	0.000	27.071	0.024	0.024	0.000	0.000	0.000	0.000
90	A	119	TYR	0	-0.018	-0.039	29.917	0.040	0.040	0.000	0.000	0.000	0.000
91	A	120	LYS	1	0.773	0.901	27.334	10.298	10.298	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.003	0.005	25.563	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	122	SER	0	-0.041	-0.019	29.391	0.268	0.268	0.000	0.000	0.000	0.000
94	A	123	PRO	0	0.036	0.029	33.262	0.026	0.026	0.000	0.000	0.000	0.000
95	A	124	PRO	0	0.033	-0.005	34.528	0.215	0.215	0.000	0.000	0.000	0.000
96	A	125	TYR	0	-0.016	-0.040	37.847	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	126	GLU	-1	-0.844	-0.882	40.887	-7.118	-7.118	0.000	0.000	0.000	0.000
98	A	127	LEU	0	0.004	0.005	34.945	0.052	0.052	0.000	0.000	0.000	0.000
99	A	128	ASP	-1	-0.752	-0.849	36.783	-8.205	-8.205	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.019	0.005	36.730	-0.161	-0.161	0.000	0.000	0.000	0.000
101	A	130	THR	0	-0.003	-0.016	33.406	0.061	0.061	0.000	0.000	0.000	0.000
102	A	131	ASP	-1	-0.769	-0.886	29.881	-10.317	-10.317	0.000	0.000	0.000	0.000
103	A	132	THR	0	0.026	0.006	33.106	-0.189	-0.189	0.000	0.000	0.000	0.000
104	A	133	ARG	1	0.871	0.923	36.041	8.166	8.166	0.000	0.000	0.000	0.000
105	A	134	LYS	1	0.810	0.901	29.725	10.314	10.314	0.000	0.000	0.000	0.000
106	A	135	ALA	0	0.019	0.006	33.165	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	136	ILE	0	-0.025	-0.006	34.157	0.053	0.053	0.000	0.000	0.000	0.000
108	A	137	GLU	-1	-0.858	-0.936	36.782	-7.737	-7.737	0.000	0.000	0.000	0.000
109	A	138	ALA	0	-0.063	-0.019	32.358	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	139	PHE	0	0.031	-0.009	32.877	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	140	GLN	0	0.002	0.021	36.293	0.269	0.269	0.000	0.000	0.000	0.000
112	A	141	LEU	0	0.026	0.020	34.489	0.073	0.073	0.000	0.000	0.000	0.000
113	A	142	PHE	0	-0.036	-0.021	33.367	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	143	ILE	0	-0.002	-0.010	36.030	0.051	0.051	0.000	0.000	0.000	0.000
115	A	144	ASP	-1	-0.906	-0.958	39.626	-7.335	-7.335	0.000	0.000	0.000	0.000
116	A	145	ARG	1	0.768	0.889	32.860	9.135	9.135	0.000	0.000	0.000	0.000
117	A	146	TYR	0	-0.065	-0.060	32.617	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	147	PRO	0	0.044	0.028	38.598	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	148	ASN	0	-0.027	-0.020	41.224	0.148	0.148	0.000	0.000	0.000	0.000
120	A	149	HIS	0	-0.020	-0.008	32.994	0.107	0.107	0.000	0.000	0.000	0.000
121	A	150	GLU	-1	-0.881	-0.941	35.733	-7.984	-7.984	0.000	0.000	0.000	0.000
122	A	151	LEU	0	-0.043	-0.022	31.836	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	152	VAL	0	-0.009	0.005	36.474	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	153	ASP	-1	-0.840	-0.899	39.554	-7.241	-7.241	0.000	0.000	0.000	0.000
125	A	154	ASP	-1	-0.816	-0.886	35.451	-8.810	-8.810	0.000	0.000	0.000	0.000
126	A	155	ALA	0	0.018	0.004	36.361	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	156	THR	0	-0.013	-0.019	37.612	0.066	0.066	0.000	0.000	0.000	0.000
128	A	157	GLN	0	-0.037	-0.024	39.475	0.260	0.260	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.822	0.899	34.390	8.804	8.804	0.000	0.000	0.000	0.000
130	A	159	ILE	0	-0.006	-0.003	38.100	0.018	0.018	0.000	0.000	0.000	0.000
131	A	160	ARG	1	0.802	0.885	40.454	7.041	7.041	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.827	-0.884	37.344	-8.325	-8.325	0.000	0.000	0.000	0.000
133	A	162	LEU	0	-0.058	-0.032	35.287	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	163	ARG	1	0.924	0.942	39.544	7.316	7.316	0.000	0.000	0.000	0.000
135	A	164	ALA	0	0.035	0.021	43.125	0.148	0.148	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.808	0.906	35.702	8.799	8.799	0.000	0.000	0.000	0.000
137	A	166	LEU	0	-0.061	-0.026	40.480	0.069	0.069	0.000	0.000	0.000	0.000
138	A	167	ALA	0	0.055	0.030	43.735	0.118	0.118	0.000	0.000	0.000	0.000
139	A	168	ARG	1	0.846	0.931	45.365	6.908	6.908	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.805	0.893	41.156	7.623	7.623	0.000	0.000	0.000	0.000
141	A	170	GLN	0	-0.016	-0.001	45.991	0.162	0.162	0.000	0.000	0.000	0.000
142	A	171	TYR	0	0.003	-0.026	49.202	0.110	0.110	0.000	0.000	0.000	0.000
143	A	172	GLU	-1	-0.829	-0.919	47.839	-6.241	-6.241	0.000	0.000	0.000	0.000
144	A	173	ALA	0	-0.030	-0.006	49.039	0.085	0.085	0.000	0.000	0.000	0.000
145	A	174	ALA	0	0.024	0.012	50.895	0.110	0.110	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.922	0.952	53.260	5.734	5.734	0.000	0.000	0.000	0.000
147	A	176	LEU	0	-0.109	-0.031	50.655	0.091	0.091	0.000	0.000	0.000	0.000
148	A	177	TYR	0	0.004	-0.009	51.738	0.082	0.082	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.756	-0.833	56.531	-5.287	-5.287	0.000	0.000	0.000	0.000
150	A	179	ARG	1	0.846	0.914	52.105	6.020	6.020	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.881	0.935	53.883	5.733	5.733	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.821	-0.876	59.471	-4.835	-4.835	0.000	0.000	0.000	0.000
153	A	182	LEU	0	-0.037	-0.002	57.039	0.047	0.047	0.000	0.000	0.000	0.000
154	A	183	TYR	0	-0.021	-0.052	59.731	-0.128	-0.128	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.824	-0.884	60.912	-5.119	-5.119	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.022	0.009	56.146	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	186	ALA	0	-0.010	-0.001	56.493	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	187	ALA	0	0.027	0.017	57.341	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	188	VAL	0	0.022	0.011	55.852	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	189	THR	0	-0.056	-0.036	51.643	-0.134	-0.134	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.034	-0.040	53.208	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.724	-0.863	54.996	-5.379	-5.379	0.000	0.000	0.000	0.000
163	A	192	ALA	0	-0.028	-0.008	50.791	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	193	VAL	0	-0.069	-0.039	50.704	-0.147	-0.147	0.000	0.000	0.000	0.000
165	A	194	PHE	0	-0.029	-0.007	51.413	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.787	-0.857	53.858	-5.595	-5.595	0.000	0.000	0.000	0.000
167	A	196	ALA	0	-0.050	-0.013	48.316	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.056	-0.034	45.042	-0.241	-0.241	0.000	0.000	0.000	0.000
169	A	198	PRO	0	0.066	0.038	49.113	0.006	0.006	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.801	-0.872	48.003	-6.650	-6.650	0.000	0.000	0.000	0.000
171	A	200	THR	0	-0.040	-0.039	46.757	-0.146	-0.146	0.000	0.000	0.000	0.000
172	A	201	PRO	0	0.007	-0.006	48.163	0.104	0.104	0.000	0.000	0.000	0.000
173	A	202	TRP	0	0.021	0.004	47.048	0.067	0.067	0.000	0.000	0.000	0.000
174	A	203	ALA	0	-0.018	0.004	52.224	0.094	0.094	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.747	-0.853	54.194	-5.520	-5.520	0.000	0.000	0.000	0.000
176	A	205	ASP	-1	-0.819	-0.888	55.508	-5.538	-5.538	0.000	0.000	0.000	0.000
177	A	206	ALA	0	0.007	-0.007	54.432	0.069	0.069	0.000	0.000	0.000	0.000
178	A	207	LEU	0	0.013	0.022	56.571	0.062	0.062	0.000	0.000	0.000	0.000
179	A	208	VAL	0	-0.005	-0.002	59.665	0.108	0.108	0.000	0.000	0.000	0.000
180	A	209	GLY	0	-0.043	-0.035	58.764	0.074	0.074	0.000	0.000	0.000	0.000
181	A	210	ALA	0	0.011	-0.001	59.133	0.060	0.060	0.000	0.000	0.000	0.000
182	A	211	MET	0	-0.050	0.006	60.788	0.107	0.107	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.849	0.913	59.493	5.335	5.335	0.000	0.000	0.000	0.000
184	A	213	ALA	0	-0.006	0.007	61.060	0.059	0.059	0.000	0.000	0.000	0.000
185	A	214	TYR	0	-0.020	-0.044	61.612	0.074	0.074	0.000	0.000	0.000	0.000
186	A	215	ILE	0	-0.012	-0.004	65.544	0.081	0.081	0.000	0.000	0.000	0.000
187	A	216	ALA	0	0.029	0.025	65.376	0.067	0.067	0.000	0.000	0.000	0.000
188	A	217	TYR	0	-0.071	-0.070	64.758	0.073	0.073	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.019	0.000	66.802	0.048	0.048	0.000	0.000	0.000	0.000
190	A	219	GLU	-1	-0.821	-0.888	70.246	-4.460	-4.460	0.000	0.000	0.000	0.000
191	A	220	GLN	0	-0.021	0.005	65.396	0.001	0.001	0.000	0.000	0.000	0.000
192	A	221	SER	0	-0.065	-0.034	69.489	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	222	VAL	0	0.007	-0.002	71.699	0.059	0.059	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.930	0.929	75.100	3.915	3.915	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.037	0.016	77.321	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.920	0.948	68.294	4.591	4.591	0.000	0.000	0.000	0.000
197	A	226	GLN	0	-0.002	0.015	72.226	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	227	PRO	0	0.020	0.021	72.793	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.773	-0.866	69.324	-4.568	-4.568	0.000	0.000	0.000	0.000
200	A	229	ARG	1	0.789	0.900	66.736	4.703	4.703	0.000	0.000	0.000	0.000
201	A	230	TYR	0	0.038	0.008	68.580	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	231	ARG	1	0.810	0.884	70.378	4.335	4.335	0.000	0.000	0.000	0.000
203	A	232	ARG	1	0.827	0.893	61.814	5.050	5.050	0.000	0.000	0.000	0.000
204	A	233	ALA	0	-0.008	-0.002	65.896	-0.068	-0.068	0.000	0.000	0.000	0.000
205	A	234	VAL	0	-0.017	-0.018	67.158	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.800	-0.897	66.189	-4.832	-4.832	0.000	0.000	0.000	0.000
207	A	236	LEU	0	-0.061	-0.025	61.647	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	237	TYR	0	0.001	-0.013	63.747	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.873	-0.924	65.971	-4.587	-4.587	0.000	0.000	0.000	0.000
210	A	239	ARG	1	0.794	0.859	57.470	5.443	5.443	0.000	0.000	0.000	0.000
211	A	240	LEU	0	-0.007	-0.013	61.081	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	241	LEU	0	-0.008	-0.010	62.537	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	242	GLN	0	-0.037	-0.022	64.041	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	243	ILE	0	-0.063	-0.015	57.570	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	244	PHE	0	-0.040	-0.025	55.026	-0.095	-0.095	0.000	0.000	0.000	0.000
216	A	245	PRO	0	0.034	0.021	60.362	0.037	0.037	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.915	-0.957	60.899	-5.093	-5.093	0.000	0.000	0.000	0.000
218	A	247	SER	0	-0.064	-0.055	60.118	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	248	PRO	0	0.001	-0.008	60.032	0.095	0.095	0.000	0.000	0.000	0.000
220	A	249	LEU	0	-0.017	-0.015	59.153	0.093	0.093	0.000	0.000	0.000	0.000
221	A	250	LEU	0	0.026	0.034	62.969	0.059	0.059	0.000	0.000	0.000	0.000
222	A	251	ARG	1	0.851	0.897	65.679	4.572	4.572	0.000	0.000	0.000	0.000
223	A	252	THR	0	-0.019	-0.022	64.057	0.077	0.077	0.000	0.000	0.000	0.000
224	A	253	ALA	0	0.015	0.001	64.737	0.032	0.032	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.792	-0.848	66.810	-4.445	-4.445	0.000	0.000	0.000	0.000
226	A	255	GLU	-1	-0.817	-0.877	70.078	-4.319	-4.319	0.000	0.000	0.000	0.000
227	A	256	LEU	0	-0.057	-0.028	65.268	0.045	0.045	0.000	0.000	0.000	0.000
228	A	257	TYR	0	-0.020	-0.017	69.618	0.061	0.061	0.000	0.000	0.000	0.000
229	A	258	THR	0	-0.021	-0.016	70.935	0.069	0.069	0.000	0.000	0.000	0.000
230	A	259	ARG	1	0.809	0.885	72.074	4.466	4.466	0.000	0.000	0.000	0.000
231	A	260	ALA	0	0.004	0.006	70.780	0.035	0.035	0.000	0.000	0.000	0.000
232	A	261	ARG	1	0.882	0.897	72.937	4.248	4.248	0.000	0.000	0.000	0.000
233	A	262	GLN	0	-0.031	0.001	75.512	0.033	0.033	0.000	0.000	0.000	0.000
234	A	263	ARG	1	0.857	0.907	72.842	4.394	4.394	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.045	-0.012	73.636	0.033	0.033	0.000	0.000	0.000	0.000
236	A	265	THR	0	-0.013	-0.019	76.946	0.034	0.034	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.942	-0.965	80.139	-3.958	-3.958	0.000	0.000	0.000	0.000
238	A	267	LEU	0	-0.089	-0.053	76.640	0.034	0.034	0.000	0.000	0.000	0.000
239	A	268	GLU	-1	-0.783	-0.868	77.130	-4.167	-4.167	0.000	0.000	0.000	0.000
240	A	269	GLY	0	0.009	0.017	81.187	0.033	0.033	0.000	0.000	0.000	0.000
241	A	270	ASP	-1	-0.782	-0.838	83.889	-3.730	-3.730	0.000	0.000	0.000	0.000
242	A	271	ALA	0	0.008	-0.003	85.392	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	272	SER	0	-0.089	-0.059	87.166	0.023	0.023	0.000	0.000	0.000	0.000
244	A	273	LEU	0	-0.063	-0.021	79.718	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	274	ALA	0	-0.007	-0.019	82.515	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	275	GLN	0	-0.060	-0.035	77.445	-0.053	-0.053	0.000	0.000	0.000	0.000
247	A	276	GLY	0	0.075	0.050	78.677	0.018	0.018	0.000	0.000	0.000	0.000
248	A	277	GLN	0	0.030	-0.008	76.497	-0.053	-0.053	0.000	0.000	0.000	0.000
249	A	278	ARG	1	0.907	0.951	68.755	4.551	4.551	0.000	0.000	0.000	0.000
250	A	279	GLN	0	-0.071	-0.031	72.587	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	280	ASN	0	-0.025	-0.003	73.209	0.021	0.021	0.000	0.000	0.000	0.000

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