FMO DATABASE

FMODB ID: LZ2Y9

Calculation Name: 3HV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HV1

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M4P7

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3497387.551014
FMO2-HF: Nuclear repulsion	3393923.314509
FMO2-HF: Total energy	-103464.236505
FMO2-MP2: Total energy	-103769.982858

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:27:ARG)

Summations of interaction energy for fragment #1(A:27: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.
-131.89	-120.895	1.822	-5.634	-7.181	-0.052

Interaction energy analysis for fragmet #1(A:27:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.966 / q_NPA : 0.976

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	29	HIS	0	0.063	0.031	2.759	-9.571	-6.475	0.384	-1.610	-1.869	-0.008
4	A	30	PHE	0	0.021	-0.001	5.430	0.853	0.853	0.000	0.000	0.000	0.000
5	A	31	ALA	0	-0.020	0.001	2.573	1.751	2.304	0.844	-0.339	-1.057	0.000
6	A	32	THR	0	0.071	0.030	4.532	-0.005	0.134	-0.001	-0.015	-0.123	0.000
7	A	33	GLN	0	-0.027	-0.014	6.572	3.200	3.200	0.000	0.000	0.000	0.000
8	A	34	LYS	1	0.874	0.939	7.727	28.981	28.981	0.000	0.000	0.000	0.000
9	A	35	ASP	-1	-0.789	-0.864	8.662	-25.055	-25.055	0.000	0.000	0.000	0.000
10	A	36	GLN	0	0.002	-0.009	2.927	1.144	1.800	0.039	-0.140	-0.556	-0.001
11	A	37	TRP	0	0.071	0.044	8.117	-1.970	-1.970	0.000	0.000	0.000	0.000
12	A	38	GLN	0	-0.005	-0.023	10.025	0.589	0.589	0.000	0.000	0.000	0.000
13	A	39	THR	0	-0.039	-0.009	3.818	1.892	2.148	0.002	-0.035	-0.223	0.000
14	A	40	TYR	0	0.016	0.011	5.486	-1.115	-1.115	0.000	0.000	0.000	0.000
15	A	41	THR	0	0.017	0.007	7.274	1.224	1.224	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.888	0.960	8.288	26.619	26.619	0.000	0.000	0.000	0.000
17	A	43	GLU	-1	-0.990	-1.033	2.498	-84.860	-78.949	0.556	-3.432	-3.035	-0.043
18	A	44	LYS	1	0.939	0.977	6.716	21.990	21.990	0.000	0.000	0.000	0.000
19	A	45	LYS	1	0.970	0.985	4.929	38.745	38.745	0.000	0.000	0.000	0.000
20	A	46	ILE	0	-0.018	0.001	5.434	-4.386	-4.386	0.000	0.000	0.000	0.000
21	A	47	LYS	1	0.902	0.978	4.971	46.261	46.261	0.000	0.000	0.000	0.000
22	A	48	ILE	0	-0.034	-0.008	6.613	0.373	0.373	0.000	0.000	0.000	0.000
23	A	49	GLY	0	0.025	0.020	9.936	0.378	0.378	0.000	0.000	0.000	0.000
24	A	50	PHE	0	-0.094	-0.052	11.608	1.148	1.148	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.768	-0.869	15.334	-14.886	-14.886	0.000	0.000	0.000	0.000
26	A	52	ALA	0	0.013	-0.008	18.294	0.409	0.409	0.000	0.000	0.000	0.000
27	A	53	THR	0	-0.052	-0.035	19.619	0.746	0.746	0.000	0.000	0.000	0.000
28	A	54	PHE	0	0.015	0.010	21.600	0.708	0.708	0.000	0.000	0.000	0.000
29	A	55	VAL	0	-0.034	0.018	23.342	-0.228	-0.228	0.000	0.000	0.000	0.000
30	A	56	PRO	0	-0.040	-0.038	25.779	0.182	0.182	0.000	0.000	0.000	0.000
31	A	57	MET	0	-0.022	-0.005	21.927	0.050	0.050	0.000	0.000	0.000	0.000
32	A	58	GLY	0	-0.007	-0.025	19.381	-0.575	-0.575	0.000	0.000	0.000	0.000
33	A	59	TYR	0	0.002	0.007	20.375	0.141	0.141	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.886	-0.951	20.268	-15.000	-15.000	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.903	-0.934	21.817	-10.531	-10.531	0.000	0.000	0.000	0.000
36	A	62	LYS	1	0.933	0.949	24.838	10.238	10.238	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.969	-0.981	24.627	-12.304	-12.304	0.000	0.000	0.000	0.000
38	A	64	GLY	0	0.027	0.020	22.588	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	65	SER	0	-0.108	-0.051	20.241	-0.863	-0.863	0.000	0.000	0.000	0.000
40	A	66	TYR	0	0.024	0.009	14.566	-0.339	-0.339	0.000	0.000	0.000	0.000
41	A	67	ILE	0	-0.011	-0.018	19.300	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	68	GLY	0	0.078	0.014	21.359	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	69	PHE	0	-0.007	0.001	21.861	-0.324	-0.324	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.738	-0.873	18.544	-15.185	-15.185	0.000	0.000	0.000	0.000
45	A	71	ILE	0	0.004	0.022	16.660	-0.751	-0.751	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.804	-0.888	17.791	-14.061	-14.061	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.062	-0.026	19.909	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	74	ALA	0	0.046	0.006	14.562	-0.199	-0.199	0.000	0.000	0.000	0.000
49	A	75	ASN	0	0.026	0.015	14.967	-1.962	-1.962	0.000	0.000	0.000	0.000
50	A	76	ALA	0	-0.027	-0.009	16.282	-0.166	-0.166	0.000	0.000	0.000	0.000
51	A	77	VAL	0	-0.009	-0.008	15.953	0.248	0.248	0.000	0.000	0.000	0.000
52	A	78	PHE	0	-0.003	-0.019	12.318	-0.400	-0.400	0.000	0.000	0.000	0.000
53	A	79	LYS	1	0.990	1.011	14.688	14.096	14.096	0.000	0.000	0.000	0.000
54	A	80	LEU	0	-0.077	-0.030	16.832	0.473	0.473	0.000	0.000	0.000	0.000
55	A	81	TYR	0	-0.080	-0.065	14.375	0.729	0.729	0.000	0.000	0.000	0.000
56	A	82	GLY	0	-0.040	-0.002	14.428	-0.654	-0.654	0.000	0.000	0.000	0.000
57	A	83	ILE	0	-0.104	-0.048	9.056	-1.217	-1.217	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.916	-0.948	9.831	-21.818	-21.818	0.000	0.000	0.000	0.000
59	A	85	VAL	0	-0.020	-0.030	8.886	-3.312	-3.312	0.000	0.000	0.000	0.000
60	A	86	GLU	-1	-0.992	-0.986	6.601	-30.957	-30.957	0.000	0.000	0.000	0.000
61	A	87	TRP	0	-0.003	-0.020	8.757	-1.720	-1.720	0.000	0.000	0.000	0.000
62	A	88	GLN	0	-0.006	-0.011	9.068	-1.963	-1.963	0.000	0.000	0.000	0.000
63	A	89	ALA	0	0.047	0.036	11.181	0.367	0.367	0.000	0.000	0.000	0.000
64	A	90	ILE	0	-0.048	-0.036	11.472	-1.008	-1.008	0.000	0.000	0.000	0.000
65	A	91	ASP	-1	-0.856	-0.917	14.442	-14.542	-14.542	0.000	0.000	0.000	0.000
66	A	92	TRP	0	0.095	0.008	16.140	-1.028	-1.028	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.917	-0.946	18.074	-14.051	-14.051	0.000	0.000	0.000	0.000
68	A	94	MET	0	-0.046	-0.026	14.904	0.090	0.090	0.000	0.000	0.000	0.000
69	A	95	LYS	1	0.881	0.968	13.886	14.337	14.337	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.779	-0.900	13.140	-18.369	-18.369	0.000	0.000	0.000	0.000
71	A	97	THR	0	-0.042	-0.022	13.313	-0.963	-0.963	0.000	0.000	0.000	0.000
72	A	98	GLU	-1	-0.838	-0.932	10.008	-28.849	-28.849	0.000	0.000	0.000	0.000
73	A	99	LEU	0	-0.026	0.004	8.760	-3.541	-3.541	0.000	0.000	0.000	0.000
74	A	100	LYS	1	0.875	0.928	8.996	15.940	15.940	0.000	0.000	0.000	0.000
75	A	101	ASN	0	-0.007	-0.011	9.064	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	102	GLY	0	-0.060	-0.014	5.152	-2.078	-2.078	0.000	0.000	0.000	0.000
77	A	103	THR	0	-0.090	-0.026	4.064	-12.132	-11.893	-0.001	-0.055	-0.183	0.000
78	A	104	ILE	0	-0.023	-0.003	5.839	-1.192	-1.192	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.818	-0.906	4.678	-59.786	-59.641	-0.001	-0.008	-0.135	0.000
80	A	106	LEU	0	-0.050	-0.042	7.186	3.294	3.294	0.000	0.000	0.000	0.000
81	A	107	ILE	0	0.001	0.029	10.781	-0.585	-0.585	0.000	0.000	0.000	0.000
82	A	108	TRP	0	-0.029	-0.037	13.631	0.506	0.506	0.000	0.000	0.000	0.000
83	A	109	ASN	0	0.031	0.004	15.844	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	110	GLY	0	0.049	0.044	18.606	0.370	0.370	0.000	0.000	0.000	0.000
85	A	111	TYR	0	-0.086	-0.049	17.278	0.198	0.198	0.000	0.000	0.000	0.000
86	A	112	SER	0	0.078	0.023	20.442	0.237	0.237	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.024	-0.006	22.220	-0.371	-0.371	0.000	0.000	0.000	0.000
88	A	114	THR	0	0.064	0.029	23.305	0.419	0.419	0.000	0.000	0.000	0.000
89	A	115	ASP	-1	-0.875	-0.956	24.089	-11.634	-11.634	0.000	0.000	0.000	0.000
90	A	116	GLU	-1	-0.929	-0.959	23.006	-13.033	-13.033	0.000	0.000	0.000	0.000
91	A	117	ARG	1	0.911	0.959	20.052	13.361	13.361	0.000	0.000	0.000	0.000
92	A	118	LYS	1	0.926	0.978	19.575	11.630	11.630	0.000	0.000	0.000	0.000
93	A	119	GLN	0	-0.021	-0.005	20.781	-0.524	-0.524	0.000	0.000	0.000	0.000
94	A	120	SER	0	-0.054	-0.036	16.272	-0.557	-0.557	0.000	0.000	0.000	0.000
95	A	121	ALA	0	-0.033	-0.016	15.246	-1.455	-1.455	0.000	0.000	0.000	0.000
96	A	122	ASP	-1	-0.891	-0.941	16.271	-15.438	-15.438	0.000	0.000	0.000	0.000
97	A	123	PHE	0	0.011	-0.010	16.987	-0.818	-0.818	0.000	0.000	0.000	0.000
98	A	124	THR	0	-0.052	-0.010	17.556	0.080	0.080	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.949	-0.996	20.135	-12.144	-12.144	0.000	0.000	0.000	0.000
100	A	126	PRO	0	0.010	0.007	22.764	-0.531	-0.531	0.000	0.000	0.000	0.000
101	A	127	TYR	0	-0.017	-0.030	20.466	0.313	0.313	0.000	0.000	0.000	0.000
102	A	128	MET	0	-0.021	-0.004	25.041	0.181	0.181	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.002	0.000	27.279	-0.267	-0.267	0.000	0.000	0.000	0.000
104	A	130	ASN	0	-0.030	-0.010	28.706	0.397	0.397	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.880	-0.954	30.538	-8.783	-8.783	0.000	0.000	0.000	0.000
106	A	132	GLN	0	-0.014	-0.004	33.873	0.198	0.198	0.000	0.000	0.000	0.000
107	A	133	VAL	0	0.018	0.005	36.454	0.123	0.123	0.000	0.000	0.000	0.000
108	A	134	LEU	0	-0.018	-0.014	38.865	0.046	0.046	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.020	-0.020	39.801	0.006	0.006	0.000	0.000	0.000	0.000
110	A	136	THR	0	0.026	0.000	42.907	0.091	0.091	0.000	0.000	0.000	0.000
111	A	137	LYS	1	0.928	0.971	45.926	6.252	6.252	0.000	0.000	0.000	0.000
112	A	138	LYS	1	0.911	0.962	45.263	7.119	7.119	0.000	0.000	0.000	0.000
113	A	139	SER	0	-0.039	-0.025	49.375	0.072	0.072	0.000	0.000	0.000	0.000
114	A	140	SER	0	-0.057	-0.033	50.368	0.139	0.139	0.000	0.000	0.000	0.000
115	A	141	GLY	0	0.011	0.008	52.491	0.108	0.108	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.042	-0.021	49.595	0.042	0.042	0.000	0.000	0.000	0.000
117	A	143	ASP	-1	-0.926	-0.956	48.827	-6.371	-6.371	0.000	0.000	0.000	0.000
118	A	144	SER	0	0.035	0.002	48.077	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	145	VAL	0	0.053	0.016	44.745	0.066	0.066	0.000	0.000	0.000	0.000
120	A	146	ALA	0	0.000	-0.003	47.774	0.066	0.066	0.000	0.000	0.000	0.000
121	A	147	GLY	0	-0.006	0.004	51.157	0.128	0.128	0.000	0.000	0.000	0.000
122	A	148	MET	0	-0.025	-0.009	48.037	0.065	0.065	0.000	0.000	0.000	0.000
123	A	149	ALA	0	-0.009	-0.001	51.463	0.022	0.022	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.045	-0.022	54.496	0.086	0.086	0.000	0.000	0.000	0.000
125	A	151	LYS	1	0.905	0.966	52.141	5.826	5.826	0.000	0.000	0.000	0.000
126	A	152	THR	0	0.000	-0.005	51.540	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	153	LEU	0	0.021	0.019	44.711	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	154	GLY	0	0.011	0.016	45.307	0.063	0.063	0.000	0.000	0.000	0.000
129	A	155	ALA	0	0.017	-0.003	40.882	-0.104	-0.104	0.000	0.000	0.000	0.000
130	A	156	GLN	0	0.035	0.016	34.646	0.112	0.112	0.000	0.000	0.000	0.000
131	A	157	ALA	0	0.011	0.008	38.848	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.027	-0.001	36.653	-0.175	-0.175	0.000	0.000	0.000	0.000
133	A	159	SER	0	-0.015	-0.026	34.559	-0.258	-0.258	0.000	0.000	0.000	0.000
134	A	160	SER	0	0.079	0.021	32.592	0.260	0.260	0.000	0.000	0.000	0.000
135	A	161	GLY	0	0.060	0.028	34.918	0.157	0.157	0.000	0.000	0.000	0.000
136	A	162	TYR	0	-0.056	-0.019	37.934	0.311	0.311	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.871	-0.952	37.343	-8.115	-8.115	0.000	0.000	0.000	0.000
138	A	164	ALA	0	-0.003	0.003	37.842	0.158	0.158	0.000	0.000	0.000	0.000
139	A	165	PHE	0	-0.027	0.004	39.759	0.225	0.225	0.000	0.000	0.000	0.000
140	A	166	ASN	0	-0.056	-0.043	42.843	0.384	0.384	0.000	0.000	0.000	0.000
141	A	167	ALA	0	0.001	0.007	41.015	0.165	0.165	0.000	0.000	0.000	0.000
142	A	168	SER	0	-0.037	-0.010	42.133	0.058	0.058	0.000	0.000	0.000	0.000
143	A	169	PRO	0	0.013	-0.008	44.501	0.008	0.008	0.000	0.000	0.000	0.000
144	A	170	LYS	1	0.975	0.983	47.741	6.404	6.404	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.045	0.002	43.565	0.095	0.095	0.000	0.000	0.000	0.000
146	A	172	LEU	0	0.035	0.001	44.263	0.056	0.056	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.871	0.973	47.343	6.759	6.759	0.000	0.000	0.000	0.000
148	A	174	ASP	-1	-0.858	-0.961	48.968	-6.119	-6.119	0.000	0.000	0.000	0.000
149	A	175	VAL	0	-0.042	-0.014	50.665	0.143	0.143	0.000	0.000	0.000	0.000
150	A	176	VAL	0	0.002	0.022	48.744	0.100	0.100	0.000	0.000	0.000	0.000
151	A	177	ALA	0	0.022	0.004	52.172	0.088	0.088	0.000	0.000	0.000	0.000
152	A	178	ASN	0	-0.051	-0.034	53.171	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	179	GLN	0	-0.022	0.003	51.960	0.036	0.036	0.000	0.000	0.000	0.000
154	A	180	LYS	1	0.840	0.910	49.342	6.038	6.038	0.000	0.000	0.000	0.000
155	A	181	VAL	0	0.026	0.018	44.332	0.011	0.011	0.000	0.000	0.000	0.000
156	A	182	VAL	0	-0.023	-0.015	47.134	0.010	0.010	0.000	0.000	0.000	0.000
157	A	183	GLN	0	0.003	-0.004	42.326	-0.280	-0.280	0.000	0.000	0.000	0.000
158	A	184	TYR	0	-0.068	-0.059	41.819	0.105	0.105	0.000	0.000	0.000	0.000
159	A	185	SER	0	-0.002	0.005	39.641	-0.163	-0.163	0.000	0.000	0.000	0.000
160	A	186	THR	0	0.009	-0.005	37.215	-0.195	-0.195	0.000	0.000	0.000	0.000
161	A	187	PHE	0	0.117	0.048	36.329	0.185	0.185	0.000	0.000	0.000	0.000
162	A	188	THR	0	-0.010	-0.005	38.229	0.234	0.234	0.000	0.000	0.000	0.000
163	A	189	GLN	0	0.032	0.004	40.030	0.122	0.122	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.053	0.034	41.185	0.169	0.169	0.000	0.000	0.000	0.000
165	A	191	LEU	0	0.023	0.019	40.472	0.170	0.170	0.000	0.000	0.000	0.000
166	A	192	ILE	0	-0.030	-0.004	43.239	0.183	0.183	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.828	-0.906	45.916	-6.438	-6.438	0.000	0.000	0.000	0.000
168	A	194	LEU	0	-0.009	0.008	44.174	0.137	0.137	0.000	0.000	0.000	0.000
169	A	195	ASN	0	-0.006	0.005	44.593	0.131	0.131	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.056	-0.018	48.427	0.171	0.171	0.000	0.000	0.000	0.000
171	A	197	GLY	0	0.006	0.010	50.774	0.146	0.146	0.000	0.000	0.000	0.000
172	A	198	ARG	1	0.891	0.965	50.590	6.194	6.194	0.000	0.000	0.000	0.000
173	A	199	ILE	0	-0.043	-0.007	45.684	0.053	0.053	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.830	-0.923	50.134	-6.034	-6.034	0.000	0.000	0.000	0.000
175	A	201	GLY	0	0.019	-0.011	46.687	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.049	-0.006	40.268	0.037	0.037	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.023	0.002	39.804	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	204	ILE	0	-0.032	-0.023	35.269	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.792	-0.885	31.472	-9.717	-9.717	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.889	0.931	32.066	9.601	9.601	0.000	0.000	0.000	0.000
181	A	207	VAL	0	-0.004	-0.006	27.515	0.030	0.030	0.000	0.000	0.000	0.000
182	A	208	TYR	0	-0.009	-0.013	28.232	0.031	0.031	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.012	-0.004	32.606	0.143	0.143	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.027	-0.035	33.250	0.140	0.140	0.000	0.000	0.000	0.000
185	A	211	TYR	0	0.051	0.050	28.975	0.112	0.112	0.000	0.000	0.000	0.000
186	A	212	TYR	0	-0.039	-0.026	31.947	0.025	0.025	0.000	0.000	0.000	0.000
187	A	213	LEU	0	-0.001	-0.004	35.007	0.168	0.168	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.876	-0.934	33.484	-8.609	-8.609	0.000	0.000	0.000	0.000
189	A	215	LYS	1	0.873	0.949	30.721	10.064	10.064	0.000	0.000	0.000	0.000
190	A	216	SER	0	-0.101	-0.060	34.666	0.121	0.121	0.000	0.000	0.000	0.000
191	A	217	GLY	0	-0.018	0.002	37.702	0.224	0.224	0.000	0.000	0.000	0.000
192	A	218	VAL	0	-0.003	-0.002	39.404	0.204	0.204	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.035	0.024	36.764	0.154	0.154	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.911	-0.949	40.449	-7.221	-7.221	0.000	0.000	0.000	0.000
195	A	221	GLN	0	-0.047	-0.031	43.404	0.138	0.138	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.078	-0.086	42.611	0.166	0.166	0.000	0.000	0.000	0.000
197	A	223	ASN	0	-0.030	-0.003	43.836	-0.116	-0.116	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.040	0.010	37.922	0.036	0.036	0.000	0.000	0.000	0.000
199	A	225	MET	0	-0.042	-0.005	40.758	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.038	0.024	38.566	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	227	ALA	0	-0.008	-0.007	39.676	0.211	0.211	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.008	-0.001	40.300	0.220	0.220	0.000	0.000	0.000	0.000
203	A	229	TYR	0	-0.059	-0.030	38.330	0.100	0.100	0.000	0.000	0.000	0.000
204	A	230	GLU	-1	-0.938	-0.963	34.334	-9.142	-9.142	0.000	0.000	0.000	0.000
205	A	231	GLY	0	0.015	0.010	33.373	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.907	-0.939	27.532	-11.354	-11.354	0.000	0.000	0.000	0.000
207	A	233	SER	0	-0.032	-0.039	27.283	0.154	0.154	0.000	0.000	0.000	0.000
208	A	234	PHE	0	0.014	0.005	22.888	-0.355	-0.355	0.000	0.000	0.000	0.000
209	A	235	ALA	0	-0.020	-0.026	21.348	0.245	0.245	0.000	0.000	0.000	0.000
210	A	236	VAL	0	-0.012	0.004	14.893	-0.277	-0.277	0.000	0.000	0.000	0.000
211	A	237	GLY	0	0.009	0.015	15.833	0.484	0.484	0.000	0.000	0.000	0.000
212	A	238	ALA	0	0.043	0.013	11.999	-1.580	-1.580	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.869	0.911	5.921	42.115	42.115	0.000	0.000	0.000	0.000
214	A	240	LYS	1	0.874	0.932	12.236	16.393	16.393	0.000	0.000	0.000	0.000
215	A	241	VAL	0	-0.017	-0.008	10.052	1.372	1.372	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.802	-0.880	9.169	-31.848	-31.848	0.000	0.000	0.000	0.000
217	A	243	LYS	1	0.875	0.931	12.235	17.654	17.654	0.000	0.000	0.000	0.000
218	A	244	THR	0	-0.082	-0.075	14.121	1.500	1.500	0.000	0.000	0.000	0.000
219	A	245	LEU	0	0.032	0.022	10.433	1.043	1.043	0.000	0.000	0.000	0.000
220	A	246	ILE	0	0.030	0.026	14.139	0.784	0.784	0.000	0.000	0.000	0.000
221	A	247	LYS	1	0.919	0.954	16.877	15.849	15.849	0.000	0.000	0.000	0.000
222	A	248	LYS	1	0.939	0.982	15.483	18.125	18.125	0.000	0.000	0.000	0.000
223	A	249	ILE	0	0.063	0.056	13.867	0.513	0.513	0.000	0.000	0.000	0.000
224	A	250	ASN	0	0.033	0.025	17.779	0.720	0.720	0.000	0.000	0.000	0.000
225	A	251	GLN	0	-0.007	-0.013	20.888	0.260	0.260	0.000	0.000	0.000	0.000
226	A	252	GLY	0	0.038	0.031	19.724	0.537	0.537	0.000	0.000	0.000	0.000
227	A	253	PHE	0	0.035	0.005	19.825	0.539	0.539	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.942	-0.967	22.985	-11.341	-11.341	0.000	0.000	0.000	0.000
229	A	255	THR	0	-0.069	-0.042	23.178	0.601	0.601	0.000	0.000	0.000	0.000
230	A	256	LEU	0	-0.011	-0.008	20.757	0.440	0.440	0.000	0.000	0.000	0.000
231	A	257	TYR	0	-0.050	-0.052	25.132	0.507	0.507	0.000	0.000	0.000	0.000
232	A	258	LYS	1	0.878	0.941	28.197	11.173	11.173	0.000	0.000	0.000	0.000
233	A	259	ASN	0	-0.026	-0.006	25.095	0.379	0.379	0.000	0.000	0.000	0.000
234	A	260	GLY	0	0.040	0.033	29.375	0.174	0.174	0.000	0.000	0.000	0.000
235	A	261	GLU	-1	-0.880	-0.960	24.869	-11.530	-11.530	0.000	0.000	0.000	0.000
236	A	262	PHE	0	-0.027	-0.011	24.279	-0.128	-0.128	0.000	0.000	0.000	0.000
237	A	263	GLN	0	0.049	-0.002	26.563	-0.285	-0.285	0.000	0.000	0.000	0.000
238	A	264	LYS	1	0.891	0.959	27.556	11.201	11.201	0.000	0.000	0.000	0.000
239	A	265	ILE	0	-0.027	-0.006	22.601	0.156	0.156	0.000	0.000	0.000	0.000
240	A	266	SER	0	0.015	-0.029	26.741	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	267	ASN	0	-0.005	0.001	28.738	0.337	0.337	0.000	0.000	0.000	0.000
242	A	268	LYS	1	0.810	0.905	24.749	12.326	12.326	0.000	0.000	0.000	0.000
243	A	269	TRP	0	-0.065	-0.031	24.236	0.197	0.197	0.000	0.000	0.000	0.000
244	A	270	PHE	0	-0.019	-0.030	26.974	0.101	0.101	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.099	0.063	31.921	0.250	0.250	0.000	0.000	0.000	0.000
246	A	272	GLU	-1	-0.864	-0.921	33.371	-8.578	-8.578	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.840	-0.868	31.616	-10.300	-10.300	0.000	0.000	0.000	0.000
248	A	274	VAL	0	-0.028	-0.023	28.241	0.184	0.184	0.000	0.000	0.000	0.000
249	A	275	ALA	0	-0.022	-0.003	28.709	-0.217	-0.217	0.000	0.000	0.000	0.000
250	A	276	THR	0	-0.016	-0.010	27.527	0.415	0.415	0.000	0.000	0.000	0.000
251	A	277	ASP	-1	-0.850	-0.949	30.365	-9.285	-9.285	0.000	0.000	0.000	0.000
252	A	278	GLN	0	-0.040	-0.031	27.438	0.135	0.135	0.000	0.000	0.000	0.000
253	A	279	VAL	0	0.004	0.035	25.179	-0.168	-0.168	0.000	0.000	0.000	0.000
254	A	280	LYS	1	0.900	0.953	27.533	9.391	9.391	0.000	0.000	0.000	0.000
255	A	281	GLY	0	-0.038	-0.014	29.802	0.276	0.276	0.000	0.000	0.000	0.000
256	A	282	LYS	1	0.884	0.952	30.852	9.313	9.313	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.931	0.948	27.216	11.065	11.065	0.000	0.000	0.000	0.000
258	A	284	GLU	-1	-0.959	-0.968	32.903	-8.122	-8.122	0.000	0.000	0.000	0.000
259	A	285	GLY	0	0.033	0.017	36.229	0.001	0.001	0.000	0.000	0.000	0.000
260	A	286	HIS	0	0.028	0.022	31.086	-0.163	-0.163	0.000	0.000	0.000	0.000
261	A	287	HIS	0	-0.077	-0.027	31.614	-0.478	-0.478	0.000	0.000	0.000	0.000
262	A	288	HIS	1	0.940	0.958	27.400	11.326	11.326	0.000	0.000	0.000	0.000
263	A	289	HIS	0	0.040	0.009	31.055	-0.223	-0.223	0.000	0.000	0.000	0.000
264	A	290	HIS	1	0.980	1.015	30.468	9.443	9.443	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ARG)