FMO DATABASE

FMODB ID: 3JY9L

Calculation Name: 3PQ1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PQ1

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NVV4

Base Structure: X-ray

Registration Date: 2023-09-24

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4994606.703941
FMO2-HF: Nuclear repulsion	4858805.745531
FMO2-HF: Total energy	-135800.958409
FMO2-MP2: Total energy	-136190.980608

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(B:62:ARG)

Summations of interaction energy for fragment #1(B:62: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.
-84.365	-80.862	0.5	-1.312	-2.689	0

Interaction energy analysis for fragmet #1(B:62:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.996 / q_NPA : 0.984

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	B	64	SER	0	0.056	0.018	3.887	-0.107	1.443	-0.012	-0.689	-0.849	0.001
4	B	65	GLU	-1	-0.851	-0.918	2.538	-30.507	-29.853	0.503	-0.337	-0.820	-0.001
5	B	66	MET	0	-0.046	-0.005	3.478	3.113	3.753	0.006	-0.203	-0.443	0.000
6	B	67	GLN	0	-0.004	-0.010	5.265	4.277	4.401	-0.001	-0.005	-0.117	0.000
7	B	68	ASN	0	-0.008	-0.006	7.461	3.593	3.593	0.000	0.000	0.000	0.000
8	B	69	GLU	-1	-0.935	-0.961	6.593	-38.307	-38.307	0.000	0.000	0.000	0.000
9	B	70	ARG	1	0.804	0.884	8.371	31.503	31.503	0.000	0.000	0.000	0.000
10	B	71	ARG	1	0.831	0.893	11.283	17.878	17.878	0.000	0.000	0.000	0.000
11	B	72	GLU	-1	-0.827	-0.911	12.857	-18.059	-18.059	0.000	0.000	0.000	0.000
12	B	73	GLN	0	-0.001	-0.012	11.593	1.654	1.654	0.000	0.000	0.000	0.000
13	B	74	ALA	0	-0.005	0.003	15.268	1.145	1.145	0.000	0.000	0.000	0.000
14	B	75	GLN	0	0.029	0.016	16.330	0.292	0.292	0.000	0.000	0.000	0.000
15	B	76	ARG	1	0.691	0.859	14.146	19.761	19.761	0.000	0.000	0.000	0.000
16	B	77	THR	0	-0.034	-0.035	18.637	0.287	0.287	0.000	0.000	0.000	0.000
17	B	78	VAL	0	0.001	0.006	21.278	0.369	0.369	0.000	0.000	0.000	0.000
18	B	79	LEU	0	-0.020	-0.011	24.457	-0.232	-0.232	0.000	0.000	0.000	0.000
19	B	80	ILE	0	-0.012	-0.010	26.111	0.452	0.452	0.000	0.000	0.000	0.000
20	B	81	HIS	0	-0.033	-0.011	29.282	0.127	0.127	0.000	0.000	0.000	0.000
21	B	82	CYS	0	-0.063	-0.026	31.579	0.177	0.177	0.000	0.000	0.000	0.000
22	B	83	PRO	0	0.035	0.007	34.124	-0.026	-0.026	0.000	0.000	0.000	0.000
23	B	84	GLU	-1	-0.808	-0.887	35.398	-8.181	-8.181	0.000	0.000	0.000	0.000
24	B	85	LYS	1	0.835	0.909	33.649	8.290	8.290	0.000	0.000	0.000	0.000
25	B	102	ASN	0	-0.060	-0.043	17.350	0.628	0.628	0.000	0.000	0.000	0.000
26	B	103	ASN	0	-0.054	-0.022	15.684	0.533	0.533	0.000	0.000	0.000	0.000
27	B	104	HIS	0	0.037	0.022	19.777	-0.441	-0.441	0.000	0.000	0.000	0.000
28	B	105	PHE	0	0.000	-0.007	18.762	-0.158	-0.158	0.000	0.000	0.000	0.000
29	B	106	PHE	0	0.014	-0.006	22.559	0.226	0.226	0.000	0.000	0.000	0.000
30	B	107	TYR	0	-0.062	-0.044	24.004	-0.408	-0.408	0.000	0.000	0.000	0.000
31	B	108	GLU	-1	-0.907	-0.956	26.665	-9.791	-9.791	0.000	0.000	0.000	0.000
32	B	109	SER	0	-0.062	-0.041	29.124	-0.218	-0.218	0.000	0.000	0.000	0.000
33	B	110	PHE	0	-0.067	-0.019	31.583	0.250	0.250	0.000	0.000	0.000	0.000
34	B	111	GLY	0	0.079	0.039	33.812	0.318	0.318	0.000	0.000	0.000	0.000
35	B	112	LEU	0	0.005	0.004	29.843	-0.300	-0.300	0.000	0.000	0.000	0.000
36	B	113	TYR	0	-0.005	-0.003	27.767	0.253	0.253	0.000	0.000	0.000	0.000
37	B	114	ALA	0	0.003	-0.005	26.099	-0.317	-0.317	0.000	0.000	0.000	0.000
38	B	115	VAL	0	-0.007	0.002	20.457	0.107	0.107	0.000	0.000	0.000	0.000
39	B	116	VAL	0	0.018	-0.002	22.515	-0.233	-0.233	0.000	0.000	0.000	0.000
40	B	117	GLU	-1	-0.757	-0.847	16.520	-18.407	-18.407	0.000	0.000	0.000	0.000
41	B	118	PHE	0	-0.013	0.004	21.108	0.450	0.450	0.000	0.000	0.000	0.000
42	B	119	CYS	0	-0.003	-0.011	19.356	-0.998	-0.998	0.000	0.000	0.000	0.000
43	B	120	GLN	0	-0.036	-0.037	19.770	0.268	0.268	0.000	0.000	0.000	0.000
44	B	121	LYS	1	0.956	0.970	18.142	14.505	14.505	0.000	0.000	0.000	0.000
45	B	122	GLU	-1	-0.816	-0.887	19.370	-11.620	-11.620	0.000	0.000	0.000	0.000
46	B	123	SER	0	0.044	0.046	22.535	0.043	0.043	0.000	0.000	0.000	0.000
47	B	124	ILE	0	-0.016	-0.006	24.906	-0.041	-0.041	0.000	0.000	0.000	0.000
48	B	125	GLY	0	0.056	-0.006	26.839	0.343	0.343	0.000	0.000	0.000	0.000
49	B	126	SER	0	-0.045	-0.035	29.704	0.361	0.361	0.000	0.000	0.000	0.000
50	B	127	LEU	0	-0.004	0.014	29.433	0.315	0.315	0.000	0.000	0.000	0.000
51	B	128	GLN	0	-0.005	-0.007	27.998	0.557	0.557	0.000	0.000	0.000	0.000
52	B	129	ASN	0	-0.076	-0.036	32.905	0.230	0.230	0.000	0.000	0.000	0.000
53	B	130	GLY	0	-0.063	-0.023	34.908	0.310	0.310	0.000	0.000	0.000	0.000
54	B	173	ASN	0	0.037	-0.001	29.195	-0.182	-0.182	0.000	0.000	0.000	0.000
55	B	174	LYS	1	0.927	0.959	30.274	8.643	8.643	0.000	0.000	0.000	0.000
56	B	175	GLN	0	0.007	-0.012	30.922	-0.071	-0.071	0.000	0.000	0.000	0.000
57	B	176	LEU	0	0.049	0.034	25.019	0.012	0.012	0.000	0.000	0.000	0.000
58	B	177	PHE	0	-0.016	-0.010	28.837	-0.102	-0.102	0.000	0.000	0.000	0.000
59	B	178	GLU	-1	-0.867	-0.928	31.286	-8.705	-8.705	0.000	0.000	0.000	0.000
60	B	179	LEU	0	0.011	0.005	26.035	0.072	0.072	0.000	0.000	0.000	0.000
61	B	180	LEU	0	-0.007	-0.006	25.158	-0.121	-0.121	0.000	0.000	0.000	0.000
62	B	181	CYS	0	-0.081	-0.018	28.703	0.059	0.059	0.000	0.000	0.000	0.000
63	B	182	TYR	0	-0.031	-0.012	30.376	0.389	0.389	0.000	0.000	0.000	0.000
64	B	183	ALA	0	-0.024	0.011	26.264	-0.139	-0.139	0.000	0.000	0.000	0.000
65	B	184	GLU	-1	-0.884	-0.955	26.781	-9.873	-9.873	0.000	0.000	0.000	0.000
66	B	185	SER	0	-0.033	-0.016	25.083	-0.116	-0.116	0.000	0.000	0.000	0.000
67	B	186	ILE	0	0.055	0.028	25.906	-0.221	-0.221	0.000	0.000	0.000	0.000
68	B	187	ASP	-1	-0.788	-0.893	21.222	-14.251	-14.251	0.000	0.000	0.000	0.000
69	B	188	ASP	-1	-0.855	-0.911	21.420	-13.765	-13.765	0.000	0.000	0.000	0.000
70	B	189	GLN	0	0.020	0.016	22.780	-0.403	-0.403	0.000	0.000	0.000	0.000
71	B	190	LEU	0	-0.027	-0.021	21.054	-0.279	-0.279	0.000	0.000	0.000	0.000
72	B	191	ASN	0	-0.059	-0.046	16.825	-1.632	-1.632	0.000	0.000	0.000	0.000
73	B	192	THR	0	0.013	0.012	19.046	-0.585	-0.585	0.000	0.000	0.000	0.000
74	B	193	LEU	0	-0.019	-0.014	21.500	-0.142	-0.142	0.000	0.000	0.000	0.000
75	B	194	LEU	0	-0.051	-0.027	14.208	-0.294	-0.294	0.000	0.000	0.000	0.000
76	B	195	LYS	1	0.833	0.896	17.355	14.930	14.930	0.000	0.000	0.000	0.000
77	B	196	GLU	-1	-0.849	-0.910	18.347	-13.937	-13.937	0.000	0.000	0.000	0.000
78	B	197	PHE	0	0.021	-0.010	20.327	0.598	0.598	0.000	0.000	0.000	0.000
79	B	198	GLN	0	0.037	0.034	13.996	-1.204	-1.204	0.000	0.000	0.000	0.000
80	B	199	LEU	0	-0.028	-0.007	15.011	0.594	0.594	0.000	0.000	0.000	0.000
81	B	200	THR	0	-0.001	-0.013	14.920	-0.949	-0.949	0.000	0.000	0.000	0.000
82	B	201	GLU	-1	-0.754	-0.868	11.288	-24.570	-24.570	0.000	0.000	0.000	0.000
83	B	202	GLU	-1	-0.814	-0.887	13.946	-18.202	-18.202	0.000	0.000	0.000	0.000
84	B	203	ASN	0	0.023	0.008	17.486	0.313	0.313	0.000	0.000	0.000	0.000
85	B	204	THR	0	0.011	-0.003	11.720	0.795	0.795	0.000	0.000	0.000	0.000
86	B	205	LYS	1	0.883	0.939	14.056	20.617	20.617	0.000	0.000	0.000	0.000
87	B	206	LEU	0	0.012	0.025	15.724	0.567	0.567	0.000	0.000	0.000	0.000
88	B	207	ARG	1	0.812	0.886	16.186	16.681	16.681	0.000	0.000	0.000	0.000
89	B	208	TYR	0	0.041	0.002	10.300	0.066	0.066	0.000	0.000	0.000	0.000
90	B	209	LEU	0	0.020	0.024	16.308	0.423	0.423	0.000	0.000	0.000	0.000
91	B	210	THR	0	-0.013	-0.019	19.407	0.507	0.507	0.000	0.000	0.000	0.000
92	B	211	CYS	0	-0.091	-0.035	17.759	0.467	0.467	0.000	0.000	0.000	0.000
93	B	212	SER	0	0.066	0.026	18.694	0.257	0.257	0.000	0.000	0.000	0.000
94	B	213	LEU	0	-0.001	0.003	20.331	0.539	0.539	0.000	0.000	0.000	0.000
95	B	214	ILE	0	-0.024	-0.015	23.053	0.597	0.597	0.000	0.000	0.000	0.000
96	B	215	GLU	-1	-0.786	-0.883	18.237	-14.647	-14.647	0.000	0.000	0.000	0.000
97	B	216	ASP	-1	-0.886	-0.932	22.479	-11.781	-11.781	0.000	0.000	0.000	0.000
98	B	217	MET	0	-0.082	-0.036	25.244	0.592	0.592	0.000	0.000	0.000	0.000
99	B	218	ALA	0	-0.017	-0.014	24.119	0.406	0.406	0.000	0.000	0.000	0.000
100	B	219	ALA	0	0.027	0.004	23.924	0.309	0.309	0.000	0.000	0.000	0.000
101	B	220	ALA	0	-0.025	-0.004	25.746	0.262	0.262	0.000	0.000	0.000	0.000
102	B	221	TYR	0	-0.096	-0.059	28.681	0.536	0.536	0.000	0.000	0.000	0.000
103	B	222	PHE	0	-0.055	-0.046	25.494	0.323	0.323	0.000	0.000	0.000	0.000
104	B	223	PRO	0	0.039	0.028	24.781	-0.372	-0.372	0.000	0.000	0.000	0.000
105	B	224	ASP	-1	-0.911	-0.949	20.938	-12.081	-12.081	0.000	0.000	0.000	0.000
106	B	225	CYS	0	-0.103	-0.024	20.248	-0.429	-0.429	0.000	0.000	0.000	0.000
107	B	226	ILE	0	-0.010	-0.016	14.433	-0.720	-0.720	0.000	0.000	0.000	0.000
108	B	227	VAL	0	-0.053	-0.013	17.959	0.146	0.146	0.000	0.000	0.000	0.000
109	B	228	ARG	1	0.892	0.948	9.353	20.083	20.083	0.000	0.000	0.000	0.000
110	B	229	PRO	0	0.023	0.001	13.748	0.585	0.585	0.000	0.000	0.000	0.000
111	B	230	PHE	0	-0.046	-0.040	13.771	-1.104	-1.104	0.000	0.000	0.000	0.000
112	B	231	GLY	0	0.045	0.027	14.953	0.156	0.156	0.000	0.000	0.000	0.000
113	B	232	SER	0	-0.045	-0.042	15.130	-1.109	-1.109	0.000	0.000	0.000	0.000
114	B	233	SER	0	0.020	0.024	15.720	0.075	0.075	0.000	0.000	0.000	0.000
115	B	234	VAL	0	-0.026	0.009	10.615	-0.793	-0.793	0.000	0.000	0.000	0.000
116	B	235	ASN	0	0.007	0.012	10.033	-2.563	-2.563	0.000	0.000	0.000	0.000
117	B	236	THR	0	0.056	0.016	9.080	1.605	1.605	0.000	0.000	0.000	0.000
118	B	237	PHE	0	-0.010	0.007	11.645	0.656	0.656	0.000	0.000	0.000	0.000
119	B	238	GLY	0	0.027	0.038	14.806	1.588	1.588	0.000	0.000	0.000	0.000
120	B	239	LYS	1	0.830	0.926	16.585	12.749	12.749	0.000	0.000	0.000	0.000
121	B	240	LEU	0	0.005	-0.004	19.574	0.288	0.288	0.000	0.000	0.000	0.000
122	B	241	GLY	0	0.002	-0.004	21.572	0.554	0.554	0.000	0.000	0.000	0.000
123	B	242	CYS	0	-0.120	-0.040	19.914	0.382	0.382	0.000	0.000	0.000	0.000
124	B	243	ASP	-1	-0.847	-0.932	22.390	-12.216	-12.216	0.000	0.000	0.000	0.000
125	B	244	LEU	0	-0.040	-0.022	18.259	-0.821	-0.821	0.000	0.000	0.000	0.000
126	B	245	ASP	-1	-0.898	-0.951	18.405	-13.998	-13.998	0.000	0.000	0.000	0.000
127	B	246	MET	0	0.031	0.005	18.317	-0.769	-0.769	0.000	0.000	0.000	0.000
128	B	247	PHE	0	-0.084	-0.047	15.918	0.744	0.744	0.000	0.000	0.000	0.000
129	B	248	LEU	0	0.008	0.009	18.280	-0.428	-0.428	0.000	0.000	0.000	0.000
130	B	249	ASP	-1	-0.832	-0.944	15.509	-14.492	-14.492	0.000	0.000	0.000	0.000
131	B	250	LEU	0	-0.044	-0.034	18.877	0.326	0.326	0.000	0.000	0.000	0.000
132	B	251	ASP	-1	-0.815	-0.912	18.568	-12.246	-12.246	0.000	0.000	0.000	0.000
133	B	252	GLU	-1	-0.905	-0.932	19.793	-12.606	-12.606	0.000	0.000	0.000	0.000
134	B	253	THR	0	-0.057	-0.027	21.683	0.632	0.632	0.000	0.000	0.000	0.000
135	B	254	ARG	1	0.804	0.887	23.031	10.578	10.578	0.000	0.000	0.000	0.000
136	B	255	ASN	0	-0.072	-0.044	26.771	0.136	0.136	0.000	0.000	0.000	0.000
137	B	256	LEU	0	0.044	0.030	29.292	-0.106	-0.106	0.000	0.000	0.000	0.000
138	B	257	SER	0	0.021	0.016	30.699	0.058	0.058	0.000	0.000	0.000	0.000
139	B	258	ALA	0	0.000	-0.006	32.712	-0.035	-0.035	0.000	0.000	0.000	0.000
140	B	259	HIS	0	0.059	0.013	35.928	-0.030	-0.030	0.000	0.000	0.000	0.000
141	B	260	LYS	1	0.804	0.912	39.062	7.020	7.020	0.000	0.000	0.000	0.000
142	B	261	ILE	0	0.071	0.032	37.569	-0.122	-0.122	0.000	0.000	0.000	0.000
143	B	262	SER	0	-0.044	-0.032	39.056	0.284	0.284	0.000	0.000	0.000	0.000
144	B	263	GLY	0	0.024	0.010	40.047	-0.101	-0.101	0.000	0.000	0.000	0.000
145	B	264	ASN	0	-0.019	-0.005	37.499	0.290	0.290	0.000	0.000	0.000	0.000
146	B	265	PHE	0	0.016	-0.013	40.672	0.015	0.015	0.000	0.000	0.000	0.000
147	B	266	LEU	0	-0.082	-0.023	34.993	0.088	0.088	0.000	0.000	0.000	0.000
148	B	267	MET	0	0.003	0.000	37.674	-0.010	-0.010	0.000	0.000	0.000	0.000
149	B	268	GLU	-1	-0.844	-0.900	34.188	-8.040	-8.040	0.000	0.000	0.000	0.000
150	B	269	PHE	0	0.057	0.013	31.132	0.201	0.201	0.000	0.000	0.000	0.000
151	B	270	GLN	0	-0.013	0.007	35.406	0.160	0.160	0.000	0.000	0.000	0.000
152	B	271	VAL	0	0.017	0.021	32.129	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	272	LYS	1	0.906	0.946	35.304	7.543	7.543	0.000	0.000	0.000	0.000
154	B	273	ASN	0	0.041	0.009	35.303	-0.162	-0.162	0.000	0.000	0.000	0.000
155	B	274	VAL	0	0.050	0.024	31.595	0.036	0.036	0.000	0.000	0.000	0.000
156	B	275	PRO	0	-0.039	-0.015	34.618	-0.020	-0.020	0.000	0.000	0.000	0.000
157	B	276	SER	0	0.033	0.009	32.392	-0.055	-0.055	0.000	0.000	0.000	0.000
158	B	277	GLU	-1	-0.765	-0.880	26.104	-9.987	-9.987	0.000	0.000	0.000	0.000
159	B	278	ARG	1	0.786	0.909	28.842	8.850	8.850	0.000	0.000	0.000	0.000
160	B	279	ILE	0	0.014	0.004	30.321	-0.048	-0.048	0.000	0.000	0.000	0.000
161	B	280	ALA	0	0.025	0.011	29.752	0.046	0.046	0.000	0.000	0.000	0.000
162	B	281	THR	0	0.048	0.013	26.438	-0.167	-0.167	0.000	0.000	0.000	0.000
163	B	282	GLN	0	-0.021	-0.019	28.728	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	283	LYS	1	0.923	0.972	31.757	7.843	7.843	0.000	0.000	0.000	0.000
165	B	284	ILE	0	0.050	0.035	27.167	0.128	0.128	0.000	0.000	0.000	0.000
166	B	285	LEU	0	0.029	0.018	26.076	0.029	0.029	0.000	0.000	0.000	0.000
167	B	286	SER	0	-0.077	-0.054	29.951	0.147	0.147	0.000	0.000	0.000	0.000
168	B	287	VAL	0	-0.017	-0.003	32.788	0.140	0.140	0.000	0.000	0.000	0.000
169	B	288	LEU	0	0.045	0.029	26.819	0.065	0.065	0.000	0.000	0.000	0.000
170	B	289	GLY	0	0.012	-0.004	30.840	-0.050	-0.050	0.000	0.000	0.000	0.000
171	B	290	GLU	-1	-0.879	-0.932	32.178	-7.811	-7.811	0.000	0.000	0.000	0.000
172	B	291	CYS	0	-0.032	-0.005	32.139	0.090	0.090	0.000	0.000	0.000	0.000
173	B	292	LEU	0	-0.012	-0.008	28.117	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	293	ASP	-1	-0.922	-0.969	32.435	-8.376	-8.376	0.000	0.000	0.000	0.000
175	B	294	HIS	0	-0.052	-0.022	35.587	0.171	0.171	0.000	0.000	0.000	0.000
176	B	295	PHE	0	-0.057	-0.039	35.164	0.171	0.171	0.000	0.000	0.000	0.000
177	B	296	GLY	0	0.096	0.056	31.976	-0.168	-0.168	0.000	0.000	0.000	0.000
178	B	297	PRO	0	-0.015	-0.007	30.563	0.064	0.064	0.000	0.000	0.000	0.000
179	B	298	GLY	0	0.019	0.004	30.599	-0.371	-0.371	0.000	0.000	0.000	0.000
180	B	299	CYS	0	-0.081	-0.014	29.767	-0.331	-0.331	0.000	0.000	0.000	0.000
181	B	300	VAL	0	0.042	0.023	31.474	0.345	0.345	0.000	0.000	0.000	0.000
182	B	301	GLY	0	0.009	-0.004	32.554	-0.249	-0.249	0.000	0.000	0.000	0.000
183	B	302	VAL	0	-0.006	0.008	31.901	-0.243	-0.243	0.000	0.000	0.000	0.000
184	B	303	GLN	0	0.031	0.018	32.557	0.121	0.121	0.000	0.000	0.000	0.000
185	B	304	LYS	1	0.855	0.929	32.214	8.068	8.068	0.000	0.000	0.000	0.000
186	B	305	ILE	0	-0.007	-0.010	30.893	0.276	0.276	0.000	0.000	0.000	0.000
187	B	306	LEU	0	0.018	0.008	30.810	-0.171	-0.171	0.000	0.000	0.000	0.000
188	B	307	ASN	0	0.008	-0.008	32.418	-0.051	-0.051	0.000	0.000	0.000	0.000
189	B	308	ALA	0	0.043	0.046	29.758	0.114	0.114	0.000	0.000	0.000	0.000
190	B	309	ARG	1	0.961	0.973	26.961	9.516	9.516	0.000	0.000	0.000	0.000
191	B	310	CYS	0	0.013	0.017	24.155	-0.093	-0.093	0.000	0.000	0.000	0.000
192	B	311	PRO	0	-0.041	-0.013	26.519	0.056	0.056	0.000	0.000	0.000	0.000
193	B	312	LEU	0	0.031	0.015	25.987	-0.355	-0.355	0.000	0.000	0.000	0.000
194	B	313	VAL	0	0.001	0.002	27.347	0.485	0.485	0.000	0.000	0.000	0.000
195	B	314	ARG	1	0.876	0.941	27.492	9.763	9.763	0.000	0.000	0.000	0.000
196	B	315	PHE	0	0.031	0.013	25.100	0.364	0.364	0.000	0.000	0.000	0.000
197	B	316	SER	0	-0.010	-0.009	28.297	-0.271	-0.271	0.000	0.000	0.000	0.000
198	B	317	HIS	0	0.082	0.022	26.611	0.021	0.021	0.000	0.000	0.000	0.000
199	B	318	GLN	0	0.021	0.001	28.493	-0.190	-0.190	0.000	0.000	0.000	0.000
200	B	319	ALA	0	0.016	0.018	28.335	0.011	0.011	0.000	0.000	0.000	0.000
201	B	320	SER	0	-0.003	0.008	24.105	-0.425	-0.425	0.000	0.000	0.000	0.000
202	B	321	GLY	0	-0.012	0.006	25.685	-0.283	-0.283	0.000	0.000	0.000	0.000
203	B	322	PHE	0	0.007	0.001	21.045	0.045	0.045	0.000	0.000	0.000	0.000
204	B	323	GLN	0	-0.020	0.020	25.379	0.714	0.714	0.000	0.000	0.000	0.000
205	B	324	CYS	0	-0.028	-0.003	24.004	-0.766	-0.766	0.000	0.000	0.000	0.000
206	B	325	ALA	0	-0.003	-0.015	23.647	0.643	0.643	0.000	0.000	0.000	0.000
207	B	326	LEU	0	0.032	0.032	22.251	-0.541	-0.541	0.000	0.000	0.000	0.000
208	B	327	THR	0	-0.054	-0.035	21.145	0.399	0.399	0.000	0.000	0.000	0.000
209	B	328	THR	0	0.018	-0.005	22.185	0.075	0.075	0.000	0.000	0.000	0.000
210	B	329	ASN	0	0.045	0.034	21.688	-0.323	-0.323	0.000	0.000	0.000	0.000
211	B	330	ASN	0	-0.004	-0.021	19.643	0.565	0.565	0.000	0.000	0.000	0.000
212	B	331	ARG	1	0.991	0.997	15.113	13.689	13.689	0.000	0.000	0.000	0.000
213	B	332	ILE	0	0.025	0.020	14.473	-0.809	-0.809	0.000	0.000	0.000	0.000
214	B	333	ALA	0	0.007	0.013	15.172	-0.553	-0.553	0.000	0.000	0.000	0.000
215	B	334	LEU	0	0.050	0.044	11.331	-0.639	-0.639	0.000	0.000	0.000	0.000
216	B	335	THR	0	0.003	0.001	10.643	-1.263	-1.263	0.000	0.000	0.000	0.000
217	B	336	SER	0	-0.043	-0.041	11.095	-0.540	-0.540	0.000	0.000	0.000	0.000
218	B	337	SER	0	-0.048	-0.037	11.395	-0.061	-0.061	0.000	0.000	0.000	0.000
219	B	338	GLU	-1	-0.867	-0.933	5.062	-26.786	-26.729	-0.001	-0.004	-0.052	0.000
220	B	339	LEU	0	0.003	0.001	7.821	-1.896	-1.896	0.000	0.000	0.000	0.000
221	B	340	LEU	0	-0.020	-0.013	10.125	-0.690	-0.690	0.000	0.000	0.000	0.000
222	B	341	TYR	0	0.006	0.001	3.557	-3.762	-3.284	0.005	-0.074	-0.408	0.000
223	B	342	ILE	0	0.002	-0.001	5.011	-2.713	-2.713	0.000	0.000	0.000	0.000
224	B	343	TYR	0	0.017	-0.002	7.396	-0.347	-0.347	0.000	0.000	0.000	0.000
225	B	344	GLY	0	-0.006	-0.009	10.698	0.755	0.755	0.000	0.000	0.000	0.000
226	B	345	ALA	0	-0.052	-0.035	5.306	-0.526	-0.526	0.000	0.000	0.000	0.000
227	B	346	LEU	0	-0.041	-0.004	6.614	-2.979	-2.979	0.000	0.000	0.000	0.000
228	B	347	ASP	-1	-0.783	-0.876	8.864	-20.100	-20.100	0.000	0.000	0.000	0.000
229	B	348	SER	0	-0.001	0.003	11.194	0.256	0.256	0.000	0.000	0.000	0.000
230	B	349	ARG	1	0.808	0.853	11.995	18.558	18.558	0.000	0.000	0.000	0.000
231	B	350	VAL	0	0.009	0.015	13.384	1.260	1.260	0.000	0.000	0.000	0.000
232	B	351	ARG	1	0.824	0.897	10.640	25.060	25.060	0.000	0.000	0.000	0.000
233	B	352	ALA	0	0.044	0.033	15.019	1.021	1.021	0.000	0.000	0.000	0.000
234	B	353	LEU	0	0.054	0.037	17.670	1.023	1.023	0.000	0.000	0.000	0.000
235	B	354	VAL	0	0.012	0.008	17.442	0.861	0.861	0.000	0.000	0.000	0.000
236	B	355	PHE	0	-0.076	-0.040	15.621	0.734	0.734	0.000	0.000	0.000	0.000
237	B	356	SER	0	0.044	0.017	20.424	0.815	0.815	0.000	0.000	0.000	0.000
238	B	357	VAL	0	0.016	0.009	23.030	0.651	0.651	0.000	0.000	0.000	0.000
239	B	358	ARG	1	0.794	0.886	18.614	16.436	16.436	0.000	0.000	0.000	0.000
240	B	359	CYS	0	-0.045	-0.010	24.700	0.493	0.493	0.000	0.000	0.000	0.000
241	B	360	TRP	0	-0.009	-0.017	26.539	0.259	0.259	0.000	0.000	0.000	0.000
242	B	361	ALA	0	-0.013	0.006	28.024	0.434	0.434	0.000	0.000	0.000	0.000
243	B	362	ARG	1	0.898	0.944	28.155	11.160	11.160	0.000	0.000	0.000	0.000
244	B	363	ALA	0	-0.029	-0.003	30.486	0.268	0.268	0.000	0.000	0.000	0.000
245	B	364	HIS	1	0.815	0.920	32.572	9.703	9.703	0.000	0.000	0.000	0.000
246	B	374	TRP	0	0.005	-0.009	32.851	-0.114	-0.114	0.000	0.000	0.000	0.000
247	B	375	ILE	0	0.070	0.016	28.358	0.107	0.107	0.000	0.000	0.000	0.000
248	B	376	THR	0	-0.005	0.014	24.832	-0.132	-0.132	0.000	0.000	0.000	0.000
249	B	377	ASN	0	0.070	0.017	22.665	-0.398	-0.398	0.000	0.000	0.000	0.000
250	B	378	PHE	0	0.030	0.031	17.131	-0.458	-0.458	0.000	0.000	0.000	0.000
251	B	379	SER	0	0.032	-0.006	21.525	-0.332	-0.332	0.000	0.000	0.000	0.000
252	B	380	LEU	0	0.033	0.014	23.770	-0.119	-0.119	0.000	0.000	0.000	0.000
253	B	381	THR	0	-0.003	-0.014	17.311	-0.345	-0.345	0.000	0.000	0.000	0.000
254	B	382	MET	0	-0.042	-0.016	16.641	-0.452	-0.452	0.000	0.000	0.000	0.000
255	B	383	MET	0	-0.032	-0.009	20.607	0.003	0.003	0.000	0.000	0.000	0.000
256	B	384	VAL	0	0.027	0.019	19.276	0.137	0.137	0.000	0.000	0.000	0.000
257	B	385	ILE	0	0.002	-0.004	15.705	-0.196	-0.196	0.000	0.000	0.000	0.000
258	B	386	PHE	0	-0.023	-0.006	18.783	0.177	0.177	0.000	0.000	0.000	0.000
259	B	387	PHE	0	-0.008	-0.004	21.707	0.180	0.180	0.000	0.000	0.000	0.000
260	B	388	LEU	0	0.008	0.005	17.242	0.083	0.083	0.000	0.000	0.000	0.000
261	B	389	GLN	0	-0.029	-0.022	16.972	0.566	0.566	0.000	0.000	0.000	0.000
262	B	390	ARG	1	0.836	0.927	20.577	11.320	11.320	0.000	0.000	0.000	0.000
263	B	391	ARG	1	0.847	0.919	22.114	12.425	12.425	0.000	0.000	0.000	0.000
264	B	392	SER	0	-0.024	0.001	19.789	0.305	0.305	0.000	0.000	0.000	0.000
265	B	432	GLN	0	-0.035	-0.033	15.993	-0.466	-0.466	0.000	0.000	0.000	0.000
266	B	433	ASN	0	0.028	0.005	17.875	0.985	0.985	0.000	0.000	0.000	0.000
267	B	434	THR	0	0.000	-0.004	18.343	-1.012	-1.012	0.000	0.000	0.000	0.000
268	B	435	GLU	-1	-0.810	-0.883	20.733	-13.061	-13.061	0.000	0.000	0.000	0.000
269	B	436	THR	0	0.038	0.024	20.515	-0.798	-0.798	0.000	0.000	0.000	0.000
270	B	437	LEU	0	-0.035	-0.034	17.909	0.065	0.065	0.000	0.000	0.000	0.000
271	B	438	GLU	-1	-0.887	-0.944	21.904	-10.815	-10.815	0.000	0.000	0.000	0.000
272	B	439	LEU	0	0.007	0.018	25.118	0.387	0.387	0.000	0.000	0.000	0.000
273	B	440	LEU	0	-0.034	-0.020	20.605	0.166	0.166	0.000	0.000	0.000	0.000
274	B	441	LEU	0	-0.031	-0.018	24.030	0.108	0.108	0.000	0.000	0.000	0.000
275	B	442	LYS	1	0.900	0.941	25.657	9.955	9.955	0.000	0.000	0.000	0.000
276	B	443	GLU	-1	-0.795	-0.899	26.881	-10.839	-10.839	0.000	0.000	0.000	0.000
277	B	444	PHE	0	-0.064	-0.027	24.437	0.087	0.087	0.000	0.000	0.000	0.000
278	B	445	PHE	0	-0.014	-0.021	26.956	0.170	0.170	0.000	0.000	0.000	0.000
279	B	446	GLU	-1	-0.783	-0.868	30.348	-9.276	-9.276	0.000	0.000	0.000	0.000
280	B	447	TYR	0	-0.048	-0.002	27.141	0.317	0.317	0.000	0.000	0.000	0.000
281	B	448	PHE	0	-0.053	-0.043	25.754	0.199	0.199	0.000	0.000	0.000	0.000
282	B	449	GLY	0	0.059	0.052	31.279	0.199	0.199	0.000	0.000	0.000	0.000
283	B	450	ASN	0	-0.047	-0.019	33.778	0.493	0.493	0.000	0.000	0.000	0.000
284	B	469	ALA	0	-0.019	0.006	33.261	0.078	0.078	0.000	0.000	0.000	0.000
285	B	470	ALA	0	-0.005	-0.027	31.733	0.038	0.038	0.000	0.000	0.000	0.000
286	B	471	ALA	0	-0.004	-0.007	26.469	0.010	0.010	0.000	0.000	0.000	0.000
287	B	472	ALA	0	0.034	0.015	27.671	-0.239	-0.239	0.000	0.000	0.000	0.000
288	B	473	ALA	0	-0.051	-0.014	30.180	0.171	0.171	0.000	0.000	0.000	0.000
289	B	474	ALA	0	0.045	0.015	31.135	0.206	0.206	0.000	0.000	0.000	0.000
290	B	475	ALA	0	0.023	0.000	27.534	-0.221	-0.221	0.000	0.000	0.000	0.000
291	B	476	ALA	0	0.017	0.018	26.230	-0.356	-0.356	0.000	0.000	0.000	0.000
292	B	477	ALA	0	-0.008	0.008	25.099	-0.225	-0.225	0.000	0.000	0.000	0.000
293	B	478	ALA	0	-0.006	-0.007	26.978	-0.256	-0.256	0.000	0.000	0.000	0.000
294	B	479	VAL	0	-0.013	0.010	30.252	0.059	0.059	0.000	0.000	0.000	0.000
295	B	491	SER	0	0.024	0.009	33.321	0.261	0.261	0.000	0.000	0.000	0.000
296	B	492	GLN	0	0.085	0.031	37.010	-0.250	-0.250	0.000	0.000	0.000	0.000
297	B	493	SER	0	0.009	0.012	39.006	-0.053	-0.053	0.000	0.000	0.000	0.000
298	B	494	GLN	0	0.011	0.003	35.285	0.115	0.115	0.000	0.000	0.000	0.000
299	B	495	LEU	0	0.014	0.010	33.150	-0.206	-0.206	0.000	0.000	0.000	0.000
300	B	496	GLN	0	-0.047	-0.034	35.657	0.053	0.053	0.000	0.000	0.000	0.000
301	B	497	LYS	1	0.967	0.979	38.012	7.907	7.907	0.000	0.000	0.000	0.000
302	B	498	PHE	0	-0.019	0.004	29.179	-0.115	-0.115	0.000	0.000	0.000	0.000
303	B	499	VAL	0	0.036	0.011	34.032	-0.154	-0.154	0.000	0.000	0.000	0.000
304	B	500	ASP	-1	-0.888	-0.937	35.675	-7.821	-7.821	0.000	0.000	0.000	0.000
305	B	501	LEU	0	-0.016	-0.013	34.421	0.020	0.020	0.000	0.000	0.000	0.000
306	B	502	ALA	0	-0.018	0.003	32.436	-0.132	-0.132	0.000	0.000	0.000	0.000
307	B	503	ARG	1	0.883	0.919	33.559	8.077	8.077	0.000	0.000	0.000	0.000
308	B	504	GLU	-1	-0.847	-0.901	35.629	-8.826	-8.826	0.000	0.000	0.000	0.000
309	B	505	SER	0	0.050	-0.005	31.999	-0.063	-0.063	0.000	0.000	0.000	0.000
310	B	506	ALA	0	-0.034	-0.009	33.047	-0.164	-0.164	0.000	0.000	0.000	0.000
311	B	507	TRP	0	-0.032	-0.012	34.017	0.005	0.005	0.000	0.000	0.000	0.000
312	B	508	ILE	0	0.002	0.012	34.902	0.091	0.091	0.000	0.000	0.000	0.000
313	B	509	LEU	0	0.023	0.006	29.458	-0.019	-0.019	0.000	0.000	0.000	0.000
314	B	510	GLN	0	-0.077	-0.049	33.569	0.155	0.155	0.000	0.000	0.000	0.000
315	B	511	GLN	0	-0.054	-0.024	36.028	0.139	0.139	0.000	0.000	0.000	0.000
316	B	512	GLU	-1	-0.831	-0.905	32.522	-9.173	-9.173	0.000	0.000	0.000	0.000
317	B	513	ASP	-1	-0.949	-0.976	33.166	-9.302	-9.302	0.000	0.000	0.000	0.000
318	B	514	THR	0	-0.058	-0.046	34.887	0.159	0.159	0.000	0.000	0.000	0.000
319	B	515	ASP	-1	-0.912	-0.951	38.575	-7.409	-7.409	0.000	0.000	0.000	0.000
320	B	516	ARG	1	0.883	0.947	36.677	8.092	8.092	0.000	0.000	0.000	0.000
321	B	517	PRO	0	0.076	0.034	32.308	0.154	0.154	0.000	0.000	0.000	0.000
322	B	518	SER	0	-0.022	0.001	34.680	-0.043	-0.043	0.000	0.000	0.000	0.000
323	B	519	ILE	0	-0.088	-0.028	36.446	0.159	0.159	0.000	0.000	0.000	0.000
324	B	520	SER	0	0.043	0.020	34.512	0.059	0.059	0.000	0.000	0.000	0.000
325	B	521	SER	0	-0.036	-0.021	36.123	0.192	0.192	0.000	0.000	0.000	0.000
326	B	522	ASN	0	0.048	0.021	35.641	-0.329	-0.329	0.000	0.000	0.000	0.000
327	B	523	ARG	1	0.891	0.923	36.819	7.598	7.598	0.000	0.000	0.000	0.000
328	B	524	PRO	0	-0.032	-0.024	35.063	-0.067	-0.067	0.000	0.000	0.000	0.000
329	B	525	TRP	0	0.041	0.039	29.031	0.190	0.190	0.000	0.000	0.000	0.000
330	B	526	GLY	0	0.049	0.009	30.541	-0.311	-0.311	0.000	0.000	0.000	0.000
331	B	527	LEU	0	-0.016	-0.016	25.202	0.074	0.074	0.000	0.000	0.000	0.000
332	B	528	VAL	0	-0.062	-0.036	29.158	0.091	0.091	0.000	0.000	0.000	0.000
333	B	529	SER	0	-0.030	-0.022	31.872	0.271	0.271	0.000	0.000	0.000	0.000
334	B	530	LEU	0	0.001	0.008	29.499	0.155	0.155	0.000	0.000	0.000	0.000
335	B	531	LEU	0	-0.113	-0.046	27.508	-0.046	-0.046	0.000	0.000	0.000	0.000
336	B	532	LEU	0	-0.013	-0.001	31.939	0.206	0.206	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:62:ARG)