FMO DATABASE

FMODB ID: G65Z1

Calculation Name: 1VDH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VDH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHL6

Base Structure: X-ray

Registration Date: 2023-06-22

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3294148.717541
FMO2-HF: Nuclear repulsion	3194590.80518
FMO2-HF: Total energy	-99557.912361
FMO2-MP2: Total energy	-99851.975653

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:3:ARG)

Summations of interaction energy for fragment #1(A:3: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.
-93.927	-90.257	10.462	-6.99	-7.142	-0.073

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.933 / q_NPA : 0.964

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	5	VAL	0	0.000	-0.015	1.866	-47.653	-44.362	10.442	-6.924	-6.809	-0.072
4	A	6	PRO	0	-0.004	0.019	3.452	7.377	7.756	0.020	-0.066	-0.333	-0.001
5	A	7	GLU	-1	-0.836	-0.915	6.512	-29.670	-29.670	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.016	0.002	9.384	2.080	2.080	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.029	-0.024	12.196	0.461	0.461	0.000	0.000	0.000	0.000
8	A	10	HIS	0	-0.009	0.008	14.507	0.358	0.358	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.028	-0.048	17.582	0.200	0.200	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.035	-0.010	20.845	0.016	0.016	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.828	-0.893	22.361	-13.390	-13.390	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.016	-0.012	26.195	0.228	0.228	0.000	0.000	0.000	0.000
13	A	15	TRP	0	-0.066	-0.034	30.016	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.049	0.052	29.750	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.015	-0.021	32.494	0.366	0.366	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.017	0.016	34.031	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	19	HIS	1	0.794	0.882	33.856	9.254	9.254	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.736	-0.852	37.948	-7.563	-7.563	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.016	0.009	37.512	0.184	0.184	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.865	0.887	42.475	7.015	7.015	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.004	0.015	45.918	0.032	0.032	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.009	-0.005	48.764	0.007	0.007	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.805	-0.884	52.394	-5.615	-5.615	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.002	-0.017	53.257	0.140	0.140	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.002	0.007	57.636	0.102	0.102	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.798	0.872	56.055	5.720	5.720	0.000	0.000	0.000	0.000
27	A	29	TRP	0	-0.016	-0.019	57.607	0.057	0.057	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.021	-0.024	58.058	0.070	0.070	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.063	-0.038	62.392	0.113	0.113	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.028	0.009	62.346	0.076	0.076	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.013	-0.023	64.383	0.033	0.033	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.034	0.012	65.659	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.936	-0.960	65.661	-4.669	-4.669	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.055	0.024	63.266	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.822	0.934	61.264	5.037	5.037	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.825	-0.941	60.997	-5.154	-5.154	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.914	-0.946	61.974	-5.070	-5.070	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.053	-0.035	57.568	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	41	TRP	0	-0.003	0.009	55.327	-0.187	-0.187	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.802	-0.897	57.859	-5.331	-5.331	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.858	-0.917	55.201	-5.867	-5.867	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.040	-0.021	51.319	-0.127	-0.127	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.848	0.903	53.273	5.228	5.228	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.014	0.002	54.563	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.002	0.011	47.982	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.013	-0.016	49.755	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.834	0.909	50.357	5.747	5.747	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.794	-0.868	49.499	-6.299	-6.299	0.000	0.000	0.000	0.000
49	A	51	TRP	0	-0.045	-0.037	46.019	-0.175	-0.175	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.884	0.949	46.680	6.021	6.021	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.799	-0.887	48.733	-6.082	-6.082	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.032	-0.004	42.233	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.818	-0.865	44.180	-7.256	-7.256	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.957	-0.981	45.244	-6.283	-6.283	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.040	-0.010	46.397	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.044	-0.019	43.279	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.066	-0.050	40.871	-0.383	-0.383	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.032	-0.016	39.481	-0.144	-0.144	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.078	-0.048	40.224	0.082	0.082	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.041	0.011	41.391	-0.117	-0.117	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.018	0.013	43.378	0.073	0.073	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.002	0.004	44.611	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.029	0.011	42.961	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.064	0.043	46.964	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.084	-0.044	43.887	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.019	-0.003	45.582	0.156	0.156	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.003	-0.007	45.878	-0.160	-0.160	0.000	0.000	0.000	0.000
68	A	70	HIS	0	0.015	-0.007	44.870	0.029	0.029	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.858	0.940	39.892	7.672	7.672	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.008	0.003	43.911	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.793	-0.878	45.821	-6.297	-6.297	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.035	-0.017	47.371	0.068	0.068	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.044	-0.004	40.143	-0.148	-0.148	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.006	-0.005	43.483	0.144	0.144	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.012	0.006	37.658	-0.188	-0.188	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.007	-0.003	39.504	0.248	0.248	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.014	0.020	35.212	-0.251	-0.251	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.862	0.929	36.214	7.971	7.971	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.002	-0.008	34.692	-0.308	-0.308	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.025	0.016	33.152	-0.240	-0.240	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.058	0.034	32.307	0.205	0.205	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.866	-0.926	34.736	-8.517	-8.517	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.020	-0.029	37.433	0.222	0.222	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.036	-0.007	35.187	0.172	0.172	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.041	0.016	36.371	0.195	0.195	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.903	-0.939	39.996	-6.732	-6.732	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.049	0.022	42.413	0.162	0.162	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.783	-0.881	39.210	-7.931	-7.931	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.002	0.005	43.102	0.170	0.170	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.708	0.838	45.270	6.629	6.629	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.049	0.029	45.445	0.161	0.161	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.050	-0.034	45.108	0.124	0.124	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.871	0.943	46.955	6.664	6.664	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.008	0.001	50.866	0.173	0.173	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.013	-0.038	53.138	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.045	0.021	51.453	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.028	0.007	50.086	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.827	0.933	51.935	5.784	5.784	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.025	-0.003	54.223	0.117	0.117	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.016	0.000	49.324	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.004	0.014	48.534	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.734	0.836	40.066	7.656	7.656	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.042	-0.043	43.106	0.024	0.024	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.010	-0.009	33.015	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.008	0.001	35.924	0.248	0.248	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.016	-0.010	28.485	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.020	-0.013	30.248	0.141	0.141	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.002	-0.016	29.186	-0.183	-0.183	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.004	0.001	27.266	0.343	0.343	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.051	-0.023	28.033	-0.325	-0.325	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.809	-0.892	22.619	-13.900	-13.900	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.046	-0.010	25.639	0.247	0.247	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.075	0.018	21.853	-0.371	-0.371	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.100	-0.067	20.171	0.385	0.385	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.027	0.016	16.520	-1.651	-1.651	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.800	-0.872	15.371	-19.992	-19.992	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.919	0.955	16.220	15.201	15.201	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.049	0.031	17.482	0.486	0.486	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.008	0.013	20.094	0.445	0.445	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.826	-0.922	23.705	-10.886	-10.886	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.000	-0.010	25.346	0.250	0.250	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.815	-0.892	27.838	-9.133	-9.133	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.010	0.020	30.212	0.503	0.503	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.015	0.007	31.919	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.035	-0.025	32.469	0.220	0.220	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.028	-0.016	27.582	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.886	0.921	30.848	9.443	9.443	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.001	-0.009	32.322	0.045	0.045	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.904	0.957	31.203	9.795	9.795	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.034	0.032	27.852	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.064	-0.022	31.762	0.109	0.109	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.013	0.026	33.905	0.303	0.303	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.917	0.938	36.824	7.992	7.992	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.005	0.003	40.050	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.022	-0.008	41.258	0.176	0.176	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.805	0.873	44.289	6.995	6.995	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.037	-0.039	47.260	0.163	0.163	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.004	0.024	47.047	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.042	-0.034	45.308	0.170	0.170	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.035	0.021	39.817	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.044	-0.029	37.199	0.120	0.120	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.021	0.017	32.992	-0.121	-0.121	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.018	-0.024	30.132	0.249	0.249	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.043	0.052	30.085	-0.213	-0.213	0.000	0.000	0.000	0.000
145	A	147	MET	0	-0.071	-0.047	25.381	0.246	0.246	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.022	0.013	22.760	-0.200	-0.200	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.875	0.945	19.560	14.339	14.339	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.751	0.883	20.346	11.990	11.990	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.864	0.909	16.761	14.643	14.643	0.000	0.000	0.000	0.000
150	A	152	GLN	0	-0.012	0.002	17.942	-0.153	-0.153	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.008	0.002	16.321	0.324	0.324	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.002	-0.018	14.724	-1.144	-1.144	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.791	-0.859	16.641	-14.144	-14.144	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.012	-0.014	13.555	0.198	0.198	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.108	0.027	14.776	-1.088	-1.088	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.039	-0.051	12.943	-1.145	-1.145	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.071	-0.024	7.136	-2.418	-2.418	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.035	0.010	10.592	-1.872	-1.872	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.035	0.011	10.874	-0.855	-0.855	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.018	0.007	11.632	2.162	2.162	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.808	0.878	13.538	20.064	20.064	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.853	-0.918	15.440	-15.176	-15.176	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.820	0.906	11.340	24.662	24.662	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.011	-0.009	17.661	1.053	1.053	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.020	-0.024	19.788	0.804	0.804	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.028	-0.009	19.067	0.882	0.882	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.006	-0.003	20.905	0.514	0.514	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.844	0.915	23.428	12.120	12.120	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.003	0.000	25.584	0.537	0.537	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.017	0.005	26.539	0.142	0.142	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.053	0.030	27.739	0.414	0.414	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.859	-0.905	29.475	-10.135	-10.135	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.079	-0.057	31.390	0.527	0.527	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.062	0.018	32.185	0.353	0.353	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.839	0.911	31.851	9.935	9.935	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.760	0.869	35.346	9.003	9.003	0.000	0.000	0.000	0.000
177	A	179	TYR	0	0.008	-0.024	37.108	0.323	0.323	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.017	-0.015	35.412	-0.077	-0.077	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.036	-0.005	38.936	0.058	0.058	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.902	-0.948	41.863	-6.779	-6.779	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.067	-0.020	37.689	0.055	0.055	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.005	0.015	38.193	-0.147	-0.147	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.014	-0.022	31.301	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.025	-0.007	32.686	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.012	0.008	26.513	0.039	0.039	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.028	-0.008	28.189	0.130	0.130	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.076	0.052	24.624	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.022	-0.019	24.884	0.457	0.457	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.035	-0.020	20.112	0.380	0.380	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.025	-0.002	22.002	-0.472	-0.472	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.122	-0.049	23.765	0.235	0.235	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.794	-0.888	27.183	-9.404	-9.404	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.938	-0.970	27.142	-10.512	-10.512	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.092	-0.045	26.082	-0.181	-0.181	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.712	-0.834	20.393	-15.245	-15.245	0.000	0.000	0.000	0.000
196	A	198	TRP	0	-0.050	-0.051	19.439	-0.308	-0.308	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.016	0.011	26.181	0.283	0.283	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.061	-0.019	29.228	-0.151	-0.151	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.821	-0.884	31.679	-8.700	-8.700	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.026	-0.018	34.363	-0.144	-0.144	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.030	-0.009	37.293	0.169	0.169	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.000	-0.008	40.935	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.757	-0.872	43.809	-6.540	-6.540	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.788	-0.895	46.190	-6.640	-6.640	0.000	0.000	0.000	0.000
205	A	207	PRO	0	-0.008	0.004	44.309	-0.180	-0.180	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.051	-0.039	43.798	-0.186	-0.186	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.001	-0.010	42.308	-0.288	-0.288	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.009	0.012	39.533	-0.223	-0.223	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.946	0.976	39.083	7.155	7.155	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.876	0.932	40.115	7.504	7.504	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.053	0.032	35.216	-0.160	-0.160	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.022	0.009	34.565	-0.306	-0.306	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.050	-0.019	34.878	-0.221	-0.221	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.788	-0.877	35.529	-8.550	-8.550	0.000	0.000	0.000	0.000
215	A	217	MET	0	0.030	0.033	31.272	-0.185	-0.185	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.824	0.938	30.737	9.058	9.058	0.000	0.000	0.000	0.000
217	A	219	PHE	0	-0.021	-0.014	30.538	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.764	-0.854	27.936	-10.647	-10.647	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.826	-0.912	21.483	-13.669	-13.669	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.014	-0.016	22.123	-0.351	-0.351	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.049	-0.026	24.302	-0.260	-0.260	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.018	-0.005	26.770	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.776	0.863	17.838	14.790	14.790	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.006	-0.013	17.650	-0.682	-0.682	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.046	0.045	22.699	-0.243	-0.243	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.885	-0.937	23.394	-12.872	-12.872	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.007	-0.011	26.619	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.082	0.050	29.893	0.081	0.081	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.075	-0.039	32.204	0.200	0.200	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.041	0.012	33.201	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.015	-0.009	37.461	0.287	0.287	0.000	0.000	0.000	0.000
232	A	234	VAL	0	0.015	-0.002	40.002	-0.114	-0.114	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.052	0.024	42.761	0.126	0.126	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.892	0.954	45.556	6.155	6.155	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.007	0.001	46.129	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.033	-0.016	48.346	0.145	0.145	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.841	-0.919	50.664	-5.926	-5.926	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.859	-0.940	52.985	-5.760	-5.760	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.765	-0.841	55.417	-5.189	-5.189	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.034	-0.015	54.364	0.056	0.056	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.026	-0.011	52.009	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.827	0.870	55.031	5.170	5.170	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.032	-0.014	58.705	0.077	0.077	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.025	-0.014	52.611	0.038	0.038	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.010	0.001	54.339	0.007	0.007	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.011	0.005	58.012	0.072	0.072	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.083	-0.020	60.239	0.126	0.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)