FMO DATABASE

FMODB ID: JQJL9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4985336.238416
FMO2-HF: Nuclear repulsion	4849538.314373
FMO2-HF: Total energy	-135797.924043
FMO2-MP2: Total energy	-136188.206827

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.
-89.713	-86.419	1.413	-1.805	-2.903	-0.003

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 : 0.986 / q_NPA : 0.977

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	0.045	0.009	3.844	0.088	1.712	-0.020	-0.728	-0.876	0.000
4	B	65	GLU	-1	-0.915	-0.958	2.297	-33.141	-32.470	1.426	-0.913	-1.184	-0.003
5	B	66	MET	0	-0.029	0.003	3.577	2.856	3.384	0.006	-0.113	-0.421	0.000
6	B	67	GLN	0	0.019	-0.007	5.336	3.976	4.098	-0.001	-0.005	-0.116	0.000
7	B	68	ASN	0	0.039	0.023	7.615	3.252	3.252	0.000	0.000	0.000	0.000
8	B	69	GLU	-1	-0.922	-0.942	7.130	-35.887	-35.887	0.000	0.000	0.000	0.000
9	B	70	ARG	1	0.824	0.892	9.166	29.820	29.820	0.000	0.000	0.000	0.000
10	B	71	ARG	1	0.822	0.884	11.302	17.505	17.505	0.000	0.000	0.000	0.000
11	B	72	GLU	-1	-0.833	-0.911	12.882	-17.709	-17.709	0.000	0.000	0.000	0.000
12	B	73	GLN	0	-0.006	-0.003	11.900	1.396	1.396	0.000	0.000	0.000	0.000
13	B	74	ALA	0	0.001	0.007	15.230	1.090	1.090	0.000	0.000	0.000	0.000
14	B	75	GLN	0	0.033	0.019	16.622	0.316	0.316	0.000	0.000	0.000	0.000
15	B	76	ARG	1	0.739	0.886	14.879	19.086	19.086	0.000	0.000	0.000	0.000
16	B	77	THR	0	-0.058	-0.030	19.010	0.095	0.095	0.000	0.000	0.000	0.000
17	B	78	VAL	0	-0.005	0.006	21.529	0.403	0.403	0.000	0.000	0.000	0.000
18	B	79	LEU	0	-0.020	-0.006	25.025	-0.142	-0.142	0.000	0.000	0.000	0.000
19	B	80	ILE	0	-0.025	-0.015	26.486	0.474	0.474	0.000	0.000	0.000	0.000
20	B	81	HIS	0	-0.020	0.004	29.778	0.060	0.060	0.000	0.000	0.000	0.000
21	B	82	CYS	0	-0.063	-0.043	32.321	0.185	0.185	0.000	0.000	0.000	0.000
22	B	83	PRO	0	0.018	0.009	34.586	0.042	0.042	0.000	0.000	0.000	0.000
23	B	84	GLU	-1	-0.827	-0.913	35.944	-8.135	-8.135	0.000	0.000	0.000	0.000
24	B	85	LYS	1	0.850	0.934	34.569	8.167	8.167	0.000	0.000	0.000	0.000
25	B	102	ASN	0	-0.053	-0.047	17.525	0.719	0.719	0.000	0.000	0.000	0.000
26	B	103	ASN	0	-0.055	-0.019	16.146	0.531	0.531	0.000	0.000	0.000	0.000
27	B	104	HIS	0	0.041	0.023	20.336	-0.504	-0.504	0.000	0.000	0.000	0.000
28	B	105	PHE	0	0.026	0.001	19.046	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	106	PHE	0	0.023	0.002	22.905	-0.011	-0.011	0.000	0.000	0.000	0.000
30	B	107	TYR	0	-0.079	-0.063	24.451	-0.302	-0.302	0.000	0.000	0.000	0.000
31	B	108	GLU	-1	-0.898	-0.957	26.799	-9.754	-9.754	0.000	0.000	0.000	0.000
32	B	109	SER	0	-0.059	-0.041	29.334	-0.207	-0.207	0.000	0.000	0.000	0.000
33	B	110	PHE	0	-0.018	0.009	31.967	0.269	0.269	0.000	0.000	0.000	0.000
34	B	111	GLY	0	0.047	0.016	33.808	0.302	0.302	0.000	0.000	0.000	0.000
35	B	112	LEU	0	-0.011	0.008	29.678	-0.244	-0.244	0.000	0.000	0.000	0.000
36	B	113	TYR	0	-0.001	-0.003	28.121	0.239	0.239	0.000	0.000	0.000	0.000
37	B	114	ALA	0	0.010	-0.014	26.528	-0.318	-0.318	0.000	0.000	0.000	0.000
38	B	115	VAL	0	-0.022	0.010	20.614	0.166	0.166	0.000	0.000	0.000	0.000
39	B	116	VAL	0	-0.004	-0.019	22.928	-0.234	-0.234	0.000	0.000	0.000	0.000
40	B	117	GLU	-1	-0.743	-0.865	17.066	-17.969	-17.969	0.000	0.000	0.000	0.000
41	B	118	PHE	0	-0.054	-0.015	21.422	0.313	0.313	0.000	0.000	0.000	0.000
42	B	119	CYS	0	0.006	-0.009	19.606	-1.016	-1.016	0.000	0.000	0.000	0.000
43	B	120	GLN	0	-0.036	-0.037	20.203	0.343	0.343	0.000	0.000	0.000	0.000
44	B	121	LYS	1	0.962	0.969	18.467	14.077	14.077	0.000	0.000	0.000	0.000
45	B	122	GLU	-1	-0.823	-0.889	19.577	-11.452	-11.452	0.000	0.000	0.000	0.000
46	B	123	SER	0	0.045	0.044	22.637	0.027	0.027	0.000	0.000	0.000	0.000
47	B	124	ILE	0	-0.004	0.003	24.959	-0.032	-0.032	0.000	0.000	0.000	0.000
48	B	125	GLY	0	0.023	-0.013	26.878	0.280	0.280	0.000	0.000	0.000	0.000
49	B	126	SER	0	-0.029	-0.041	29.740	0.378	0.378	0.000	0.000	0.000	0.000
50	B	127	LEU	0	-0.015	0.007	30.297	0.274	0.274	0.000	0.000	0.000	0.000
51	B	128	GLN	0	0.026	0.017	28.366	0.563	0.563	0.000	0.000	0.000	0.000
52	B	129	ASN	0	-0.085	-0.037	33.268	0.223	0.223	0.000	0.000	0.000	0.000
53	B	130	GLY	0	-0.064	-0.023	35.356	0.333	0.333	0.000	0.000	0.000	0.000
54	B	173	ASN	0	0.013	-0.015	28.793	0.220	0.220	0.000	0.000	0.000	0.000
55	B	174	LYS	1	0.981	0.997	29.841	8.717	8.717	0.000	0.000	0.000	0.000
56	B	175	GLN	0	-0.020	-0.031	30.950	-0.166	-0.166	0.000	0.000	0.000	0.000
57	B	176	LEU	0	0.021	0.019	24.824	-0.056	-0.056	0.000	0.000	0.000	0.000
58	B	177	PHE	0	-0.004	-0.007	28.813	-0.091	-0.091	0.000	0.000	0.000	0.000
59	B	178	GLU	-1	-0.880	-0.949	31.083	-8.810	-8.810	0.000	0.000	0.000	0.000
60	B	179	LEU	0	0.004	0.011	26.139	0.100	0.100	0.000	0.000	0.000	0.000
61	B	180	LEU	0	-0.018	-0.011	25.099	-0.263	-0.263	0.000	0.000	0.000	0.000
62	B	181	CYS	0	-0.098	-0.032	28.520	0.013	0.013	0.000	0.000	0.000	0.000
63	B	182	TYR	0	0.013	0.010	30.224	0.381	0.381	0.000	0.000	0.000	0.000
64	B	183	ALA	0	-0.022	0.016	25.912	-0.112	-0.112	0.000	0.000	0.000	0.000
65	B	184	GLU	-1	-0.903	-0.960	26.864	-9.798	-9.798	0.000	0.000	0.000	0.000
66	B	185	SER	0	-0.005	-0.014	25.191	-0.124	-0.124	0.000	0.000	0.000	0.000
67	B	186	ILE	0	0.066	0.043	25.823	-0.204	-0.204	0.000	0.000	0.000	0.000
68	B	187	ASP	-1	-0.783	-0.894	21.374	-14.091	-14.091	0.000	0.000	0.000	0.000
69	B	188	ASP	-1	-0.880	-0.931	21.240	-13.911	-13.911	0.000	0.000	0.000	0.000
70	B	189	GLN	0	0.019	0.014	22.901	-0.242	-0.242	0.000	0.000	0.000	0.000
71	B	190	LEU	0	-0.033	-0.020	20.754	-0.343	-0.343	0.000	0.000	0.000	0.000
72	B	191	ASN	0	-0.032	-0.036	16.744	-1.510	-1.510	0.000	0.000	0.000	0.000
73	B	192	THR	0	0.027	0.027	18.832	-0.600	-0.600	0.000	0.000	0.000	0.000
74	B	193	LEU	0	-0.039	-0.024	21.190	-0.194	-0.194	0.000	0.000	0.000	0.000
75	B	194	LEU	0	-0.044	-0.017	14.271	-0.191	-0.191	0.000	0.000	0.000	0.000
76	B	195	LYS	1	0.851	0.906	17.313	14.764	14.764	0.000	0.000	0.000	0.000
77	B	196	GLU	-1	-0.849	-0.917	18.334	-13.875	-13.875	0.000	0.000	0.000	0.000
78	B	197	PHE	0	0.016	-0.013	20.449	0.538	0.538	0.000	0.000	0.000	0.000
79	B	198	GLN	0	0.061	0.059	14.134	-0.922	-0.922	0.000	0.000	0.000	0.000
80	B	199	LEU	0	-0.037	-0.011	15.287	0.463	0.463	0.000	0.000	0.000	0.000
81	B	200	THR	0	0.057	0.014	15.416	-0.830	-0.830	0.000	0.000	0.000	0.000
82	B	201	GLU	-1	-0.749	-0.858	11.762	-23.061	-23.061	0.000	0.000	0.000	0.000
83	B	202	GLU	-1	-0.839	-0.904	14.334	-17.570	-17.570	0.000	0.000	0.000	0.000
84	B	203	ASN	0	0.060	0.026	17.937	-0.154	-0.154	0.000	0.000	0.000	0.000
85	B	204	THR	0	-0.049	-0.037	12.325	0.285	0.285	0.000	0.000	0.000	0.000
86	B	205	LYS	1	0.868	0.927	14.603	20.005	20.005	0.000	0.000	0.000	0.000
87	B	206	LEU	0	-0.020	0.003	16.120	0.612	0.612	0.000	0.000	0.000	0.000
88	B	207	ARG	1	0.826	0.901	16.968	16.580	16.580	0.000	0.000	0.000	0.000
89	B	208	TYR	0	0.042	0.002	10.649	-0.031	-0.031	0.000	0.000	0.000	0.000
90	B	209	LEU	0	0.046	0.034	16.678	0.310	0.310	0.000	0.000	0.000	0.000
91	B	210	THR	0	-0.016	-0.002	19.707	0.473	0.473	0.000	0.000	0.000	0.000
92	B	211	CYS	0	-0.071	-0.026	17.956	0.462	0.462	0.000	0.000	0.000	0.000
93	B	212	SER	0	0.064	0.028	19.053	0.184	0.184	0.000	0.000	0.000	0.000
94	B	213	LEU	0	0.009	0.003	20.483	0.508	0.508	0.000	0.000	0.000	0.000
95	B	214	ILE	0	-0.041	-0.017	22.905	0.495	0.495	0.000	0.000	0.000	0.000
96	B	215	GLU	-1	-0.796	-0.906	18.037	-14.514	-14.514	0.000	0.000	0.000	0.000
97	B	216	ASP	-1	-0.891	-0.931	22.350	-11.728	-11.728	0.000	0.000	0.000	0.000
98	B	217	MET	0	-0.064	-0.031	24.983	0.537	0.537	0.000	0.000	0.000	0.000
99	B	218	ALA	0	-0.065	-0.048	24.520	0.396	0.396	0.000	0.000	0.000	0.000
100	B	219	ALA	0	0.049	0.018	23.859	0.167	0.167	0.000	0.000	0.000	0.000
101	B	220	ALA	0	-0.036	0.003	25.821	0.227	0.227	0.000	0.000	0.000	0.000
102	B	221	TYR	0	-0.078	-0.059	29.463	0.379	0.379	0.000	0.000	0.000	0.000
103	B	222	PHE	0	-0.055	-0.044	25.782	0.325	0.325	0.000	0.000	0.000	0.000
104	B	223	PRO	0	0.057	0.037	25.200	-0.342	-0.342	0.000	0.000	0.000	0.000
105	B	224	ASP	-1	-0.887	-0.934	21.143	-12.163	-12.163	0.000	0.000	0.000	0.000
106	B	225	CYS	0	-0.121	-0.025	20.908	-0.236	-0.236	0.000	0.000	0.000	0.000
107	B	226	ILE	0	0.001	-0.003	14.857	-0.564	-0.564	0.000	0.000	0.000	0.000
108	B	227	VAL	0	-0.026	0.004	18.332	0.269	0.269	0.000	0.000	0.000	0.000
109	B	228	ARG	1	0.881	0.934	9.894	19.304	19.304	0.000	0.000	0.000	0.000
110	B	229	PRO	0	0.012	0.008	14.053	0.467	0.467	0.000	0.000	0.000	0.000
111	B	230	PHE	0	-0.017	-0.033	14.050	-1.163	-1.163	0.000	0.000	0.000	0.000
112	B	231	GLY	0	0.071	0.039	15.129	0.640	0.640	0.000	0.000	0.000	0.000
113	B	232	SER	0	-0.040	-0.043	15.239	-0.985	-0.985	0.000	0.000	0.000	0.000
114	B	233	SER	0	0.032	0.030	16.123	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	234	VAL	0	-0.038	-0.019	11.137	-0.811	-0.811	0.000	0.000	0.000	0.000
116	B	235	ASN	0	0.058	0.044	10.624	-1.955	-1.955	0.000	0.000	0.000	0.000
117	B	236	THR	0	0.053	0.018	9.331	-1.183	-1.183	0.000	0.000	0.000	0.000
118	B	237	PHE	0	-0.074	-0.017	12.313	0.611	0.611	0.000	0.000	0.000	0.000
119	B	238	GLY	0	0.050	0.037	15.401	1.483	1.483	0.000	0.000	0.000	0.000
120	B	239	LYS	1	0.796	0.910	17.273	12.495	12.495	0.000	0.000	0.000	0.000
121	B	240	LEU	0	-0.005	-0.011	19.904	0.096	0.096	0.000	0.000	0.000	0.000
122	B	241	GLY	0	-0.026	-0.009	21.706	0.518	0.518	0.000	0.000	0.000	0.000
123	B	242	CYS	0	-0.081	-0.036	20.329	0.287	0.287	0.000	0.000	0.000	0.000
124	B	243	ASP	-1	-0.832	-0.923	23.291	-11.950	-11.950	0.000	0.000	0.000	0.000
125	B	244	LEU	0	-0.086	-0.039	18.545	-0.841	-0.841	0.000	0.000	0.000	0.000
126	B	245	ASP	-1	-0.916	-0.942	19.343	-12.986	-12.986	0.000	0.000	0.000	0.000
127	B	246	MET	0	0.003	-0.026	18.853	-0.668	-0.668	0.000	0.000	0.000	0.000
128	B	247	PHE	0	-0.059	-0.038	15.731	0.582	0.582	0.000	0.000	0.000	0.000
129	B	248	LEU	0	-0.003	-0.010	18.522	-0.393	-0.393	0.000	0.000	0.000	0.000
130	B	249	ASP	-1	-0.899	-0.963	16.292	-13.900	-13.900	0.000	0.000	0.000	0.000
131	B	250	LEU	0	-0.061	-0.048	19.389	0.206	0.206	0.000	0.000	0.000	0.000
132	B	251	ASP	-1	-0.831	-0.933	18.703	-12.069	-12.069	0.000	0.000	0.000	0.000
133	B	252	GLU	-1	-0.894	-0.939	19.641	-12.443	-12.443	0.000	0.000	0.000	0.000
134	B	253	THR	0	-0.081	-0.035	21.562	0.620	0.620	0.000	0.000	0.000	0.000
135	B	254	ARG	1	0.865	0.935	23.355	10.406	10.406	0.000	0.000	0.000	0.000
136	B	255	ASN	0	-0.080	-0.055	27.002	0.129	0.129	0.000	0.000	0.000	0.000
137	B	256	LEU	0	0.025	0.022	29.716	-0.063	-0.063	0.000	0.000	0.000	0.000
138	B	257	SER	0	0.053	0.029	30.952	0.000	0.000	0.000	0.000	0.000	0.000
139	B	258	ALA	0	-0.024	-0.008	32.938	0.005	0.005	0.000	0.000	0.000	0.000
140	B	259	HIS	0	0.071	0.022	36.332	-0.072	-0.072	0.000	0.000	0.000	0.000
141	B	260	LYS	1	0.806	0.897	39.119	6.929	6.929	0.000	0.000	0.000	0.000
142	B	261	ILE	0	0.041	0.025	37.156	-0.082	-0.082	0.000	0.000	0.000	0.000
143	B	262	SER	0	-0.044	-0.029	39.088	0.253	0.253	0.000	0.000	0.000	0.000
144	B	263	GLY	0	-0.014	-0.048	39.596	-0.169	-0.169	0.000	0.000	0.000	0.000
145	B	264	ASN	0	0.088	0.081	37.134	0.282	0.282	0.000	0.000	0.000	0.000
146	B	265	PHE	0	-0.032	-0.036	40.560	0.085	0.085	0.000	0.000	0.000	0.000
147	B	266	LEU	0	-0.076	-0.034	35.391	0.068	0.068	0.000	0.000	0.000	0.000
148	B	267	MET	0	-0.014	0.025	37.515	0.095	0.095	0.000	0.000	0.000	0.000
149	B	268	GLU	-1	-0.864	-0.926	34.008	-8.076	-8.076	0.000	0.000	0.000	0.000
150	B	269	PHE	0	0.045	0.013	31.207	0.201	0.201	0.000	0.000	0.000	0.000
151	B	270	GLN	0	0.042	0.040	35.275	0.205	0.205	0.000	0.000	0.000	0.000
152	B	271	VAL	0	-0.003	0.004	32.671	-0.039	-0.039	0.000	0.000	0.000	0.000
153	B	272	LYS	1	0.901	0.940	35.706	7.475	7.475	0.000	0.000	0.000	0.000
154	B	273	ASN	0	0.022	0.004	35.758	-0.168	-0.168	0.000	0.000	0.000	0.000
155	B	274	VAL	0	0.070	0.030	31.596	0.059	0.059	0.000	0.000	0.000	0.000
156	B	275	PRO	0	-0.030	0.003	34.696	0.025	0.025	0.000	0.000	0.000	0.000
157	B	276	SER	0	0.053	0.017	33.142	-0.111	-0.111	0.000	0.000	0.000	0.000
158	B	277	GLU	-1	-0.805	-0.912	26.667	-9.782	-9.782	0.000	0.000	0.000	0.000
159	B	278	ARG	1	0.856	0.940	28.804	8.706	8.706	0.000	0.000	0.000	0.000
160	B	279	ILE	0	0.006	0.005	30.717	-0.065	-0.065	0.000	0.000	0.000	0.000
161	B	280	ALA	0	0.038	0.019	30.206	0.004	0.004	0.000	0.000	0.000	0.000
162	B	281	THR	0	0.032	0.022	27.036	-0.231	-0.231	0.000	0.000	0.000	0.000
163	B	282	GLN	0	-0.010	-0.023	29.315	0.058	0.058	0.000	0.000	0.000	0.000
164	B	283	LYS	1	0.902	0.961	32.334	7.782	7.782	0.000	0.000	0.000	0.000
165	B	284	ILE	0	0.083	0.056	27.412	0.085	0.085	0.000	0.000	0.000	0.000
166	B	285	LEU	0	0.012	0.005	26.456	0.012	0.012	0.000	0.000	0.000	0.000
167	B	286	SER	0	-0.053	-0.052	30.216	0.102	0.102	0.000	0.000	0.000	0.000
168	B	287	VAL	0	-0.041	-0.006	32.979	0.188	0.188	0.000	0.000	0.000	0.000
169	B	288	LEU	0	0.055	0.036	26.918	0.054	0.054	0.000	0.000	0.000	0.000
170	B	289	GLY	0	-0.001	-0.009	30.981	-0.021	-0.021	0.000	0.000	0.000	0.000
171	B	290	GLU	-1	-0.869	-0.923	32.574	-7.775	-7.775	0.000	0.000	0.000	0.000
172	B	291	CYS	0	-0.047	-0.012	32.374	0.108	0.108	0.000	0.000	0.000	0.000
173	B	292	LEU	0	-0.027	-0.030	28.304	0.004	0.004	0.000	0.000	0.000	0.000
174	B	293	ASP	-1	-0.950	-0.974	32.431	-8.206	-8.206	0.000	0.000	0.000	0.000
175	B	294	HIS	0	-0.058	-0.011	35.698	0.153	0.153	0.000	0.000	0.000	0.000
176	B	295	PHE	0	-0.061	-0.042	35.437	0.133	0.133	0.000	0.000	0.000	0.000
177	B	296	GLY	0	0.124	0.039	32.582	-0.170	-0.170	0.000	0.000	0.000	0.000
178	B	297	PRO	0	-0.026	0.007	31.037	0.074	0.074	0.000	0.000	0.000	0.000
179	B	298	GLY	0	-0.010	-0.007	31.093	-0.357	-0.357	0.000	0.000	0.000	0.000
180	B	299	CYS	0	-0.074	-0.036	29.887	-0.143	-0.143	0.000	0.000	0.000	0.000
181	B	300	VAL	0	0.086	0.042	31.884	0.319	0.319	0.000	0.000	0.000	0.000
182	B	301	GLY	0	-0.001	-0.019	33.164	-0.196	-0.196	0.000	0.000	0.000	0.000
183	B	302	VAL	0	0.003	0.019	32.402	-0.262	-0.262	0.000	0.000	0.000	0.000
184	B	303	GLN	0	0.024	0.014	32.986	0.096	0.096	0.000	0.000	0.000	0.000
185	B	304	LYS	1	0.828	0.908	32.732	7.960	7.960	0.000	0.000	0.000	0.000
186	B	305	ILE	0	0.006	0.004	31.513	0.245	0.245	0.000	0.000	0.000	0.000
187	B	306	LEU	0	0.014	0.009	31.463	-0.223	-0.223	0.000	0.000	0.000	0.000
188	B	307	ASN	0	0.027	-0.007	32.983	-0.027	-0.027	0.000	0.000	0.000	0.000
189	B	308	ALA	0	0.008	0.021	30.836	0.118	0.118	0.000	0.000	0.000	0.000
190	B	309	ARG	1	0.967	0.961	27.352	9.364	9.364	0.000	0.000	0.000	0.000
191	B	310	CYS	0	0.012	0.030	24.339	-0.089	-0.089	0.000	0.000	0.000	0.000
192	B	311	PRO	0	-0.058	-0.012	26.869	-0.037	-0.037	0.000	0.000	0.000	0.000
193	B	312	LEU	0	0.036	0.005	26.380	-0.317	-0.317	0.000	0.000	0.000	0.000
194	B	313	VAL	0	0.000	0.000	27.725	0.454	0.454	0.000	0.000	0.000	0.000
195	B	314	ARG	1	0.883	0.944	27.767	9.609	9.609	0.000	0.000	0.000	0.000
196	B	315	PHE	0	0.038	0.016	25.627	0.348	0.348	0.000	0.000	0.000	0.000
197	B	316	SER	0	-0.001	0.009	29.096	-0.229	-0.229	0.000	0.000	0.000	0.000
198	B	317	HIS	0	0.083	0.051	27.038	0.259	0.259	0.000	0.000	0.000	0.000
199	B	318	GLN	0	0.031	0.000	29.045	-0.052	-0.052	0.000	0.000	0.000	0.000
200	B	319	ALA	0	-0.022	-0.002	28.304	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	320	SER	0	0.006	0.019	24.779	-0.118	-0.118	0.000	0.000	0.000	0.000
202	B	321	GLY	0	0.012	0.023	26.387	-0.257	-0.257	0.000	0.000	0.000	0.000
203	B	322	PHE	0	-0.036	-0.013	21.692	-0.123	-0.123	0.000	0.000	0.000	0.000
204	B	323	GLN	0	-0.002	0.021	25.752	0.669	0.669	0.000	0.000	0.000	0.000
205	B	324	CYS	0	-0.028	-0.012	24.435	-0.709	-0.709	0.000	0.000	0.000	0.000
206	B	325	ALA	0	-0.002	-0.009	23.934	0.658	0.658	0.000	0.000	0.000	0.000
207	B	326	LEU	0	0.018	0.021	22.446	-0.536	-0.536	0.000	0.000	0.000	0.000
208	B	327	THR	0	-0.051	-0.036	21.877	0.393	0.393	0.000	0.000	0.000	0.000
209	B	328	THR	0	0.020	-0.001	22.725	-0.059	-0.059	0.000	0.000	0.000	0.000
210	B	329	ASN	0	0.038	0.023	21.711	-0.457	-0.457	0.000	0.000	0.000	0.000
211	B	330	ASN	0	0.007	-0.020	20.188	0.386	0.386	0.000	0.000	0.000	0.000
212	B	331	ARG	1	1.000	1.026	15.238	13.501	13.501	0.000	0.000	0.000	0.000
213	B	332	ILE	0	0.019	0.014	14.909	-0.666	-0.666	0.000	0.000	0.000	0.000
214	B	333	ALA	0	0.035	0.027	15.798	-0.488	-0.488	0.000	0.000	0.000	0.000
215	B	334	LEU	0	0.050	0.031	11.695	-0.701	-0.701	0.000	0.000	0.000	0.000
216	B	335	THR	0	-0.004	0.003	10.820	-1.257	-1.257	0.000	0.000	0.000	0.000
217	B	336	SER	0	-0.056	-0.045	12.061	-0.293	-0.293	0.000	0.000	0.000	0.000
218	B	337	SER	0	-0.068	-0.059	12.112	-0.150	-0.150	0.000	0.000	0.000	0.000
219	B	338	GLU	-1	-0.848	-0.915	5.482	-26.614	-26.614	0.000	0.000	0.000	0.000
220	B	339	LEU	0	0.027	0.004	8.459	-1.808	-1.808	0.000	0.000	0.000	0.000
221	B	340	LEU	0	0.018	0.001	10.011	-1.510	-1.510	0.000	0.000	0.000	0.000
222	B	341	TYR	0	-0.039	0.015	3.660	-3.568	-3.219	0.002	-0.046	-0.306	0.000
223	B	342	ILE	0	0.007	-0.009	5.400	-2.649	-2.649	0.000	0.000	0.000	0.000
224	B	343	TYR	0	0.003	0.000	7.539	0.248	0.248	0.000	0.000	0.000	0.000
225	B	344	GLY	0	-0.010	-0.015	10.781	0.476	0.476	0.000	0.000	0.000	0.000
226	B	345	ALA	0	-0.023	-0.023	5.233	0.004	0.004	0.000	0.000	0.000	0.000
227	B	346	LEU	0	-0.040	-0.005	6.329	-3.600	-3.600	0.000	0.000	0.000	0.000
228	B	347	ASP	-1	-0.810	-0.901	8.505	-20.331	-20.331	0.000	0.000	0.000	0.000
229	B	348	SER	0	-0.004	0.016	10.736	0.927	0.927	0.000	0.000	0.000	0.000
230	B	349	ARG	1	0.838	0.869	11.687	18.447	18.447	0.000	0.000	0.000	0.000
231	B	350	VAL	0	0.007	0.023	12.946	1.374	1.374	0.000	0.000	0.000	0.000
232	B	351	ARG	1	0.827	0.893	10.353	24.865	24.865	0.000	0.000	0.000	0.000
233	B	352	ALA	0	0.015	0.013	14.514	1.110	1.110	0.000	0.000	0.000	0.000
234	B	353	LEU	0	0.070	0.024	17.094	1.016	1.016	0.000	0.000	0.000	0.000
235	B	354	VAL	0	-0.028	-0.007	17.608	0.907	0.907	0.000	0.000	0.000	0.000
236	B	355	PHE	0	-0.069	-0.033	15.555	0.850	0.850	0.000	0.000	0.000	0.000
237	B	356	SER	0	0.043	0.021	20.167	0.729	0.729	0.000	0.000	0.000	0.000
238	B	357	VAL	0	0.047	0.040	22.835	0.649	0.649	0.000	0.000	0.000	0.000
239	B	358	ARG	1	0.815	0.910	19.108	16.139	16.139	0.000	0.000	0.000	0.000
240	B	359	CYS	0	-0.056	-0.003	24.465	0.618	0.618	0.000	0.000	0.000	0.000
241	B	360	TRP	0	0.039	-0.001	26.328	0.253	0.253	0.000	0.000	0.000	0.000
242	B	361	ALA	0	-0.016	-0.020	27.853	0.431	0.431	0.000	0.000	0.000	0.000
243	B	362	ARG	1	0.866	0.926	28.332	11.064	11.064	0.000	0.000	0.000	0.000
244	B	363	ALA	0	-0.028	-0.001	30.280	0.323	0.323	0.000	0.000	0.000	0.000
245	B	364	HIS	1	0.883	0.964	32.309	9.734	9.734	0.000	0.000	0.000	0.000
246	B	374	TRP	0	-0.023	-0.028	32.844	-0.105	-0.105	0.000	0.000	0.000	0.000
247	B	375	ILE	0	0.070	0.028	28.629	0.080	0.080	0.000	0.000	0.000	0.000
248	B	376	THR	0	0.017	0.020	25.259	-0.166	-0.166	0.000	0.000	0.000	0.000
249	B	377	ASN	0	0.055	0.008	23.201	-0.514	-0.514	0.000	0.000	0.000	0.000
250	B	378	PHE	0	0.023	0.015	17.718	-0.504	-0.504	0.000	0.000	0.000	0.000
251	B	379	SER	0	0.018	-0.004	21.985	-0.289	-0.289	0.000	0.000	0.000	0.000
252	B	380	LEU	0	0.030	0.014	23.793	-0.235	-0.235	0.000	0.000	0.000	0.000
253	B	381	THR	0	0.042	0.008	17.835	-0.334	-0.334	0.000	0.000	0.000	0.000
254	B	382	MET	0	-0.037	-0.002	16.884	-0.416	-0.416	0.000	0.000	0.000	0.000
255	B	383	MET	0	-0.007	-0.008	20.783	-0.012	-0.012	0.000	0.000	0.000	0.000
256	B	384	VAL	0	0.004	0.006	19.425	0.204	0.204	0.000	0.000	0.000	0.000
257	B	385	ILE	0	0.003	-0.003	15.686	-0.360	-0.360	0.000	0.000	0.000	0.000
258	B	386	PHE	0	-0.036	-0.014	18.625	0.170	0.170	0.000	0.000	0.000	0.000
259	B	387	PHE	0	-0.035	-0.011	21.541	-0.145	-0.145	0.000	0.000	0.000	0.000
260	B	388	LEU	0	0.011	-0.001	16.839	0.067	0.067	0.000	0.000	0.000	0.000
261	B	389	GLN	0	-0.021	-0.002	17.078	0.452	0.452	0.000	0.000	0.000	0.000
262	B	390	ARG	1	0.827	0.937	20.365	11.347	11.347	0.000	0.000	0.000	0.000
263	B	391	ARG	1	0.833	0.888	21.753	12.639	12.639	0.000	0.000	0.000	0.000
264	B	392	SER	0	-0.002	0.020	20.782	0.352	0.352	0.000	0.000	0.000	0.000
265	B	432	GLN	0	-0.023	-0.032	16.249	-0.285	-0.285	0.000	0.000	0.000	0.000
266	B	433	ASN	0	-0.006	-0.023	18.044	0.980	0.980	0.000	0.000	0.000	0.000
267	B	434	THR	0	0.011	-0.003	18.591	-0.838	-0.838	0.000	0.000	0.000	0.000
268	B	435	GLU	-1	-0.800	-0.867	20.542	-13.277	-13.277	0.000	0.000	0.000	0.000
269	B	436	THR	0	0.053	0.034	20.507	-0.667	-0.667	0.000	0.000	0.000	0.000
270	B	437	LEU	0	-0.031	-0.027	17.955	-0.023	-0.023	0.000	0.000	0.000	0.000
271	B	438	GLU	-1	-0.932	-0.963	21.740	-10.704	-10.704	0.000	0.000	0.000	0.000
272	B	439	LEU	0	0.014	0.008	25.132	0.312	0.312	0.000	0.000	0.000	0.000
273	B	440	LEU	0	-0.019	-0.016	20.070	0.156	0.156	0.000	0.000	0.000	0.000
274	B	441	LEU	0	-0.028	-0.021	23.916	0.134	0.134	0.000	0.000	0.000	0.000
275	B	442	LYS	1	0.886	0.934	25.213	9.908	9.908	0.000	0.000	0.000	0.000
276	B	443	GLU	-1	-0.822	-0.909	26.541	-10.995	-10.995	0.000	0.000	0.000	0.000
277	B	444	PHE	0	-0.056	-0.024	24.300	0.041	0.041	0.000	0.000	0.000	0.000
278	B	445	PHE	0	-0.025	-0.029	26.898	0.161	0.161	0.000	0.000	0.000	0.000
279	B	446	GLU	-1	-0.804	-0.883	30.382	-9.238	-9.238	0.000	0.000	0.000	0.000
280	B	447	TYR	0	-0.050	0.004	27.213	0.293	0.293	0.000	0.000	0.000	0.000
281	B	448	PHE	0	-0.059	-0.034	25.866	0.148	0.148	0.000	0.000	0.000	0.000
282	B	449	GLY	0	0.042	0.035	31.416	0.214	0.214	0.000	0.000	0.000	0.000
283	B	450	ASN	0	-0.030	-0.008	34.057	0.351	0.351	0.000	0.000	0.000	0.000
284	B	469	ALA	0	-0.022	0.005	33.919	0.079	0.079	0.000	0.000	0.000	0.000
285	B	470	ALA	0	-0.003	-0.024	32.231	0.035	0.035	0.000	0.000	0.000	0.000
286	B	471	ALA	0	-0.005	-0.007	26.985	0.022	0.022	0.000	0.000	0.000	0.000
287	B	472	ALA	0	0.034	0.016	28.290	-0.231	-0.231	0.000	0.000	0.000	0.000
288	B	473	ALA	0	-0.050	-0.014	30.743	0.162	0.162	0.000	0.000	0.000	0.000
289	B	474	ALA	0	0.045	0.014	31.764	0.204	0.204	0.000	0.000	0.000	0.000
290	B	475	ALA	0	0.024	0.001	28.231	-0.222	-0.222	0.000	0.000	0.000	0.000
291	B	476	ALA	0	0.016	0.018	26.945	-0.355	-0.355	0.000	0.000	0.000	0.000
292	B	477	ALA	0	-0.011	0.005	25.850	-0.208	-0.208	0.000	0.000	0.000	0.000
293	B	478	ALA	0	-0.001	-0.009	27.800	-0.234	-0.234	0.000	0.000	0.000	0.000
294	B	479	VAL	0	-0.030	0.002	31.034	0.075	0.075	0.000	0.000	0.000	0.000
295	B	491	SER	0	0.040	0.002	34.105	0.252	0.252	0.000	0.000	0.000	0.000
296	B	492	GLN	0	0.075	0.032	37.357	-0.272	-0.272	0.000	0.000	0.000	0.000
297	B	493	SER	0	0.008	0.007	39.359	-0.071	-0.071	0.000	0.000	0.000	0.000
298	B	494	GLN	0	-0.012	-0.009	35.615	0.090	0.090	0.000	0.000	0.000	0.000
299	B	495	LEU	0	0.067	0.029	32.974	-0.131	-0.131	0.000	0.000	0.000	0.000
300	B	496	GLN	0	-0.031	-0.022	35.576	0.048	0.048	0.000	0.000	0.000	0.000
301	B	497	LYS	1	0.962	0.980	37.741	7.869	7.869	0.000	0.000	0.000	0.000
302	B	498	PHE	0	-0.020	0.003	29.262	-0.131	-0.131	0.000	0.000	0.000	0.000
303	B	499	VAL	0	0.062	0.027	34.220	-0.166	-0.166	0.000	0.000	0.000	0.000
304	B	500	ASP	-1	-0.889	-0.923	35.588	-7.834	-7.834	0.000	0.000	0.000	0.000
305	B	501	LEU	0	0.018	0.002	34.140	-0.026	-0.026	0.000	0.000	0.000	0.000
306	B	502	ALA	0	-0.029	-0.009	32.169	-0.104	-0.104	0.000	0.000	0.000	0.000
307	B	503	ARG	1	0.857	0.907	33.471	8.078	8.078	0.000	0.000	0.000	0.000
308	B	504	GLU	-1	-0.914	-0.952	36.044	-8.631	-8.631	0.000	0.000	0.000	0.000
309	B	505	SER	0	-0.022	-0.035	31.925	-0.087	-0.087	0.000	0.000	0.000	0.000
310	B	506	ALA	0	-0.026	-0.003	32.758	-0.229	-0.229	0.000	0.000	0.000	0.000
311	B	507	TRP	0	-0.010	-0.005	33.905	-0.029	-0.029	0.000	0.000	0.000	0.000
312	B	508	ILE	0	0.003	0.023	34.470	0.037	0.037	0.000	0.000	0.000	0.000
313	B	509	LEU	0	0.038	0.006	29.177	-0.022	-0.022	0.000	0.000	0.000	0.000
314	B	510	GLN	0	-0.081	-0.052	33.303	0.125	0.125	0.000	0.000	0.000	0.000
315	B	511	GLN	0	-0.055	-0.018	35.787	0.076	0.076	0.000	0.000	0.000	0.000
316	B	512	GLU	-1	-0.810	-0.912	32.389	-9.289	-9.289	0.000	0.000	0.000	0.000
317	B	513	ASP	-1	-0.961	-0.989	32.946	-9.235	-9.235	0.000	0.000	0.000	0.000
318	B	514	THR	0	-0.055	-0.032	34.823	0.197	0.197	0.000	0.000	0.000	0.000
319	B	515	ASP	-1	-0.928	-0.962	38.359	-7.442	-7.442	0.000	0.000	0.000	0.000
320	B	516	ARG	1	0.889	0.948	36.708	8.088	8.088	0.000	0.000	0.000	0.000
321	B	517	PRO	0	0.056	0.030	32.401	0.161	0.161	0.000	0.000	0.000	0.000
322	B	518	SER	0	-0.017	0.000	34.726	-0.056	-0.056	0.000	0.000	0.000	0.000
323	B	519	ILE	0	-0.089	-0.031	36.485	0.152	0.152	0.000	0.000	0.000	0.000
324	B	520	SER	0	0.028	0.007	34.531	0.067	0.067	0.000	0.000	0.000	0.000
325	B	521	SER	0	-0.013	-0.017	36.556	0.079	0.079	0.000	0.000	0.000	0.000
326	B	522	ASN	0	0.031	0.020	35.034	-0.408	-0.408	0.000	0.000	0.000	0.000
327	B	523	ARG	1	0.931	0.935	36.581	7.602	7.602	0.000	0.000	0.000	0.000
328	B	524	PRO	0	-0.057	-0.034	35.107	-0.018	-0.018	0.000	0.000	0.000	0.000
329	B	525	TRP	0	0.027	0.032	28.755	0.146	0.146	0.000	0.000	0.000	0.000
330	B	526	GLY	0	0.059	0.022	30.302	-0.321	-0.321	0.000	0.000	0.000	0.000
331	B	527	LEU	0	-0.016	-0.005	25.239	0.073	0.073	0.000	0.000	0.000	0.000
332	B	528	VAL	0	-0.030	-0.019	29.092	0.196	0.196	0.000	0.000	0.000	0.000
333	B	529	SER	0	0.003	0.012	31.467	0.260	0.260	0.000	0.000	0.000	0.000
334	B	530	LEU	0	-0.004	-0.001	29.196	0.139	0.139	0.000	0.000	0.000	0.000
335	B	531	LEU	0	-0.118	-0.048	27.571	-0.143	-0.143	0.000	0.000	0.000	0.000
336	B	532	LEU	0	0.001	0.007	32.098	0.161	0.161	0.000	0.000	0.000	0.000

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