FMO DATABASE

FMODB ID: G55R1

Calculation Name: 4R3O-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: M

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-09-21

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2448255.108588
FMO2-HF: Nuclear repulsion	2364768.973372
FMO2-HF: Total energy	-83486.135217
FMO2-MP2: Total energy	-83726.432167

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(M:1:ARG)

Summations of interaction energy for fragment #1(M:1: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.
9.5	11.685	-0.017	-1.009	-1.158	-0.003

Interaction energy analysis for fragmet #1(M:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.970 / q_NPA : 0.966

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	M	3	SER	0	0.005	0.005	3.745	-3.018	-0.833	-0.017	-1.009	-1.158	-0.003
4	M	4	PRO	0	-0.019	0.001	5.465	2.150	2.150	0.000	0.000	0.000	0.000
5	M	5	TYR	0	-0.038	-0.050	8.569	1.788	1.788	0.000	0.000	0.000	0.000
6	M	6	VAL	0	0.033	0.013	9.882	-1.569	-1.569	0.000	0.000	0.000	0.000
7	M	7	PHE	0	-0.028	-0.004	12.616	0.982	0.982	0.000	0.000	0.000	0.000
8	M	8	ASN	0	0.031	0.016	15.770	-0.184	-0.184	0.000	0.000	0.000	0.000
9	M	9	GLY	0	0.019	0.020	18.844	0.637	0.637	0.000	0.000	0.000	0.000
10	M	10	GLY	0	-0.012	-0.006	21.511	0.035	0.035	0.000	0.000	0.000	0.000
11	M	11	THR	0	-0.064	-0.061	24.863	-0.393	-0.393	0.000	0.000	0.000	0.000
12	M	12	ILE	0	0.004	-0.003	26.761	0.244	0.244	0.000	0.000	0.000	0.000
13	M	13	LEU	0	-0.023	0.002	29.671	-0.046	-0.046	0.000	0.000	0.000	0.000
14	M	14	ALA	0	-0.010	-0.001	33.000	0.100	0.100	0.000	0.000	0.000	0.000
15	M	15	ILE	0	0.000	-0.002	35.405	-0.006	-0.006	0.000	0.000	0.000	0.000
16	M	16	ALA	0	-0.018	-0.007	38.936	0.047	0.047	0.000	0.000	0.000	0.000
17	M	17	GLY	0	-0.002	0.000	41.327	0.058	0.058	0.000	0.000	0.000	0.000
18	M	18	GLU	-1	-0.915	-0.973	45.066	-6.359	-6.359	0.000	0.000	0.000	0.000
19	M	19	ASP	-1	-0.920	-0.962	48.048	-6.258	-6.258	0.000	0.000	0.000	0.000
20	M	20	PHE	0	0.008	0.007	43.501	-0.017	-0.017	0.000	0.000	0.000	0.000
21	M	21	ALA	0	0.018	0.013	39.563	-0.079	-0.079	0.000	0.000	0.000	0.000
22	M	22	ILE	0	-0.043	-0.017	38.071	0.031	0.031	0.000	0.000	0.000	0.000
23	M	23	VAL	0	0.016	0.008	33.281	-0.163	-0.163	0.000	0.000	0.000	0.000
24	M	24	ALA	0	-0.008	-0.011	34.640	0.098	0.098	0.000	0.000	0.000	0.000
25	M	25	SER	0	-0.001	-0.010	29.648	-0.330	-0.330	0.000	0.000	0.000	0.000
26	M	26	ASP	-1	-0.740	-0.871	28.101	-10.447	-10.447	0.000	0.000	0.000	0.000
27	M	27	THR	0	-0.110	-0.089	29.752	-0.080	-0.080	0.000	0.000	0.000	0.000
28	M	28	ARG	1	0.840	0.941	25.288	10.540	10.540	0.000	0.000	0.000	0.000
29	M	29	LEU	0	-0.005	0.010	21.463	-0.307	-0.307	0.000	0.000	0.000	0.000
30	M	30	SER	0	0.009	0.006	21.285	0.293	0.293	0.000	0.000	0.000	0.000
31	M	31	GLU	-1	-0.836	-0.923	14.019	-18.174	-18.174	0.000	0.000	0.000	0.000
32	M	32	GLY	0	-0.014	0.002	15.984	0.134	0.134	0.000	0.000	0.000	0.000
33	M	33	PHE	0	-0.013	-0.014	16.518	0.331	0.331	0.000	0.000	0.000	0.000
34	M	34	SER	0	-0.010	0.004	18.968	0.821	0.821	0.000	0.000	0.000	0.000
35	M	35	ILE	0	-0.027	-0.021	21.015	-0.176	-0.176	0.000	0.000	0.000	0.000
36	M	36	HIS	0	-0.047	-0.035	17.414	0.727	0.727	0.000	0.000	0.000	0.000
37	M	37	THR	0	-0.010	-0.021	22.794	0.518	0.518	0.000	0.000	0.000	0.000
38	M	38	ARG	1	0.875	0.928	26.382	9.615	9.615	0.000	0.000	0.000	0.000
39	M	39	ASP	-1	-0.951	-0.934	29.378	-8.747	-8.747	0.000	0.000	0.000	0.000
40	M	40	SER	0	-0.008	-0.010	26.353	-0.160	-0.160	0.000	0.000	0.000	0.000
41	M	41	PRO	0	-0.032	-0.010	27.948	-0.227	-0.227	0.000	0.000	0.000	0.000
42	M	42	LYS	1	0.888	0.956	24.780	11.102	11.102	0.000	0.000	0.000	0.000
43	M	43	CYS	0	-0.049	-0.006	28.324	-0.115	-0.115	0.000	0.000	0.000	0.000
44	M	44	TYR	0	0.028	0.013	26.443	-0.070	-0.070	0.000	0.000	0.000	0.000
45	M	45	LYS	1	0.868	0.917	32.195	7.919	7.919	0.000	0.000	0.000	0.000
46	M	46	LEU	0	-0.023	0.003	31.542	-0.062	-0.062	0.000	0.000	0.000	0.000
47	M	47	THR	0	-0.012	-0.021	35.535	0.141	0.141	0.000	0.000	0.000	0.000
48	M	48	ASP	-1	-0.883	-0.941	39.209	-7.099	-7.099	0.000	0.000	0.000	0.000
49	M	49	LYS	1	0.880	0.937	41.229	7.033	7.033	0.000	0.000	0.000	0.000
50	M	50	THR	0	-0.036	-0.020	35.574	-0.014	-0.014	0.000	0.000	0.000	0.000
51	M	51	VAL	0	0.030	0.014	34.049	-0.051	-0.051	0.000	0.000	0.000	0.000
52	M	52	ILE	0	-0.010	-0.007	28.344	-0.004	-0.004	0.000	0.000	0.000	0.000
53	M	53	GLY	0	0.031	0.017	29.512	0.012	0.012	0.000	0.000	0.000	0.000
54	M	54	CYS	0	-0.053	-0.033	24.316	-0.099	-0.099	0.000	0.000	0.000	0.000
55	M	55	SER	0	0.005	-0.015	23.439	-0.159	-0.159	0.000	0.000	0.000	0.000
56	M	56	GLY	0	0.041	0.017	19.469	-0.183	-0.183	0.000	0.000	0.000	0.000
57	M	57	PHE	0	0.028	0.014	14.186	-0.116	-0.116	0.000	0.000	0.000	0.000
58	M	58	HIS	0	0.097	0.019	17.161	0.317	0.317	0.000	0.000	0.000	0.000
59	M	59	GLY	0	-0.007	0.008	17.259	0.584	0.584	0.000	0.000	0.000	0.000
60	M	60	ASP	-1	-0.785	-0.902	15.936	-16.454	-16.454	0.000	0.000	0.000	0.000
61	M	61	CYS	0	-0.050	-0.016	18.722	0.697	0.697	0.000	0.000	0.000	0.000
62	M	62	LEU	0	-0.005	0.006	21.495	0.624	0.624	0.000	0.000	0.000	0.000
63	M	63	THR	0	-0.036	-0.029	19.839	0.532	0.532	0.000	0.000	0.000	0.000
64	M	64	LEU	0	0.007	0.005	22.282	0.465	0.465	0.000	0.000	0.000	0.000
65	M	65	THR	0	0.044	0.020	23.885	0.424	0.424	0.000	0.000	0.000	0.000
66	M	66	LYS	1	0.950	0.971	25.672	11.212	11.212	0.000	0.000	0.000	0.000
67	M	67	ILE	0	-0.034	-0.005	23.139	0.405	0.405	0.000	0.000	0.000	0.000
68	M	68	ILE	0	0.003	-0.002	27.381	0.384	0.384	0.000	0.000	0.000	0.000
69	M	69	GLU	-1	-0.921	-0.957	29.789	-8.915	-8.915	0.000	0.000	0.000	0.000
70	M	70	ALA	0	-0.051	-0.029	30.423	0.356	0.356	0.000	0.000	0.000	0.000
71	M	71	ARG	1	0.980	0.956	29.694	9.919	9.919	0.000	0.000	0.000	0.000
72	M	72	LEU	0	0.016	0.014	32.920	0.251	0.251	0.000	0.000	0.000	0.000
73	M	73	LYS	1	0.933	0.967	35.148	8.620	8.620	0.000	0.000	0.000	0.000
74	M	74	MET	0	-0.031	0.000	32.514	0.128	0.128	0.000	0.000	0.000	0.000
75	M	75	TYR	0	0.043	0.025	37.023	0.215	0.215	0.000	0.000	0.000	0.000
76	M	76	LYS	1	0.969	1.003	38.688	7.197	7.197	0.000	0.000	0.000	0.000
77	M	77	HIS	0	-0.048	-0.037	39.555	0.271	0.271	0.000	0.000	0.000	0.000
78	M	78	SER	0	-0.015	0.007	40.259	0.093	0.093	0.000	0.000	0.000	0.000
79	M	79	ASN	0	-0.070	-0.050	40.614	0.170	0.170	0.000	0.000	0.000	0.000
80	M	80	ASN	0	-0.037	-0.005	44.290	0.165	0.165	0.000	0.000	0.000	0.000
81	M	81	LYS	1	0.973	0.994	44.047	6.952	6.952	0.000	0.000	0.000	0.000
82	M	82	ALA	0	0.025	0.005	41.679	-0.154	-0.154	0.000	0.000	0.000	0.000
83	M	83	MET	0	-0.052	-0.012	35.018	0.027	0.027	0.000	0.000	0.000	0.000
84	M	84	THR	0	0.058	0.031	39.870	-0.063	-0.063	0.000	0.000	0.000	0.000
85	M	85	THR	0	0.074	0.019	37.243	-0.231	-0.231	0.000	0.000	0.000	0.000
86	M	86	GLY	0	0.015	0.011	36.622	-0.229	-0.229	0.000	0.000	0.000	0.000
87	M	87	ALA	0	-0.013	-0.003	36.421	-0.205	-0.205	0.000	0.000	0.000	0.000
88	M	88	ILE	0	0.019	-0.002	32.851	-0.233	-0.233	0.000	0.000	0.000	0.000
89	M	89	ALA	0	0.013	0.008	32.427	-0.327	-0.327	0.000	0.000	0.000	0.000
90	M	90	ALA	0	0.057	0.025	31.514	-0.331	-0.331	0.000	0.000	0.000	0.000
91	M	91	MET	0	-0.042	-0.015	30.891	-0.243	-0.243	0.000	0.000	0.000	0.000
92	M	92	LEU	0	0.024	0.021	26.339	-0.348	-0.348	0.000	0.000	0.000	0.000
93	M	93	SER	0	-0.008	-0.007	27.086	-0.446	-0.446	0.000	0.000	0.000	0.000
94	M	94	THR	0	-0.063	-0.050	26.835	-0.378	-0.378	0.000	0.000	0.000	0.000
95	M	95	ILE	0	-0.029	-0.023	24.482	-0.343	-0.343	0.000	0.000	0.000	0.000
96	M	96	LEU	0	-0.013	0.010	22.167	-0.510	-0.510	0.000	0.000	0.000	0.000
97	M	97	TYR	0	0.033	0.017	21.919	-0.779	-0.779	0.000	0.000	0.000	0.000
98	M	98	SER	0	-0.098	-0.051	22.546	-0.448	-0.448	0.000	0.000	0.000	0.000
99	M	99	ARG	1	0.900	0.939	15.710	15.882	15.882	0.000	0.000	0.000	0.000
100	M	100	ARG	1	0.939	0.982	17.437	14.242	14.242	0.000	0.000	0.000	0.000
101	M	101	PHE	0	-0.039	-0.031	15.300	-0.371	-0.371	0.000	0.000	0.000	0.000
102	M	102	PHE	0	-0.036	-0.007	11.153	-1.415	-1.415	0.000	0.000	0.000	0.000
103	M	103	PRO	0	0.044	0.045	13.915	0.755	0.755	0.000	0.000	0.000	0.000
104	M	104	TYR	0	0.037	0.050	15.339	-0.852	-0.852	0.000	0.000	0.000	0.000
105	M	105	TYR	0	-0.043	-0.014	14.313	0.164	0.164	0.000	0.000	0.000	0.000
106	M	106	VAL	0	-0.010	-0.024	16.832	0.194	0.194	0.000	0.000	0.000	0.000
107	M	107	TYR	0	-0.015	-0.001	19.712	-0.048	-0.048	0.000	0.000	0.000	0.000
108	M	108	ASN	0	0.039	0.008	23.434	0.365	0.365	0.000	0.000	0.000	0.000
109	M	109	ILE	0	0.010	-0.002	26.611	0.083	0.083	0.000	0.000	0.000	0.000
110	M	110	ILE	0	-0.019	0.002	30.212	0.088	0.088	0.000	0.000	0.000	0.000
111	M	111	GLY	0	0.045	0.014	33.029	0.080	0.080	0.000	0.000	0.000	0.000
112	M	112	GLY	0	-0.007	-0.017	36.439	-0.026	-0.026	0.000	0.000	0.000	0.000
113	M	113	LEU	0	-0.011	0.015	39.659	0.096	0.096	0.000	0.000	0.000	0.000
114	M	114	ASP	-1	-0.822	-0.906	42.371	-6.959	-6.959	0.000	0.000	0.000	0.000
115	M	115	GLU	-1	-0.923	-0.994	43.796	-6.735	-6.735	0.000	0.000	0.000	0.000
116	M	116	GLU	-1	-0.950	-0.966	46.816	-6.159	-6.159	0.000	0.000	0.000	0.000
117	M	117	GLY	0	-0.042	-0.012	47.470	0.122	0.122	0.000	0.000	0.000	0.000
118	M	118	LYS	1	0.966	0.992	46.525	6.213	6.213	0.000	0.000	0.000	0.000
119	M	119	GLY	0	0.009	0.029	43.197	-0.131	-0.131	0.000	0.000	0.000	0.000
120	M	120	ALA	0	-0.063	-0.049	39.786	-0.009	-0.009	0.000	0.000	0.000	0.000
121	M	121	VAL	0	0.022	0.013	34.707	-0.104	-0.104	0.000	0.000	0.000	0.000
122	M	122	TYR	0	-0.018	-0.018	33.199	0.129	0.129	0.000	0.000	0.000	0.000
123	M	123	SER	0	-0.022	-0.030	30.022	-0.270	-0.270	0.000	0.000	0.000	0.000
124	M	124	PHE	0	-0.013	-0.007	26.355	0.131	0.131	0.000	0.000	0.000	0.000
125	M	125	ASP	-1	-0.829	-0.909	23.522	-12.654	-12.654	0.000	0.000	0.000	0.000
126	M	126	PRO	0	-0.001	-0.014	19.130	0.159	0.159	0.000	0.000	0.000	0.000
127	M	127	VAL	0	-0.047	-0.017	19.516	-0.331	-0.331	0.000	0.000	0.000	0.000
128	M	128	GLY	0	0.008	0.003	22.106	0.279	0.279	0.000	0.000	0.000	0.000
129	M	129	SER	0	-0.042	-0.002	25.530	0.688	0.688	0.000	0.000	0.000	0.000
130	M	130	TYR	0	-0.002	-0.013	27.534	-0.077	-0.077	0.000	0.000	0.000	0.000
131	M	131	GLN	0	-0.001	0.005	30.410	0.184	0.184	0.000	0.000	0.000	0.000
132	M	132	ARG	1	0.866	0.933	33.720	7.400	7.400	0.000	0.000	0.000	0.000
133	M	133	ASP	-1	-0.822	-0.885	33.813	-8.988	-8.988	0.000	0.000	0.000	0.000
134	M	134	SER	0	0.010	0.000	37.293	0.099	0.099	0.000	0.000	0.000	0.000
135	M	135	PHE	0	-0.013	-0.021	36.817	0.114	0.114	0.000	0.000	0.000	0.000
136	M	136	LYS	1	0.898	0.969	30.724	9.244	9.244	0.000	0.000	0.000	0.000
137	M	137	ALA	0	0.041	0.033	31.053	0.027	0.027	0.000	0.000	0.000	0.000
138	M	138	GLY	0	0.002	0.007	27.249	-0.180	-0.180	0.000	0.000	0.000	0.000
139	M	139	GLY	0	-0.003	-0.008	23.845	0.198	0.198	0.000	0.000	0.000	0.000
140	M	140	SER	0	0.000	-0.006	22.847	-0.079	-0.079	0.000	0.000	0.000	0.000
141	M	141	ALA	0	0.040	0.020	24.293	0.026	0.026	0.000	0.000	0.000	0.000
142	M	142	SER	0	-0.070	-0.037	26.927	0.442	0.442	0.000	0.000	0.000	0.000
143	M	143	ALA	0	0.040	0.000	27.935	0.335	0.335	0.000	0.000	0.000	0.000
144	M	144	MET	0	-0.047	-0.018	28.620	0.334	0.334	0.000	0.000	0.000	0.000
145	M	145	LEU	0	-0.002	-0.004	31.527	0.328	0.328	0.000	0.000	0.000	0.000
146	M	146	GLN	0	0.048	0.005	31.633	0.269	0.269	0.000	0.000	0.000	0.000
147	M	147	PRO	0	0.031	0.031	33.339	0.247	0.247	0.000	0.000	0.000	0.000
148	M	148	LEU	0	0.032	0.023	36.529	0.245	0.245	0.000	0.000	0.000	0.000
149	M	149	LEU	0	0.003	0.005	35.425	0.260	0.260	0.000	0.000	0.000	0.000
150	M	150	ASP	-1	-0.862	-0.947	36.778	-8.246	-8.246	0.000	0.000	0.000	0.000
151	M	151	ASN	0	-0.070	-0.026	39.797	0.226	0.226	0.000	0.000	0.000	0.000
152	M	152	GLN	0	-0.016	-0.033	42.307	0.288	0.288	0.000	0.000	0.000	0.000
153	M	153	VAL	0	-0.029	-0.017	41.428	0.174	0.174	0.000	0.000	0.000	0.000
154	M	154	GLY	0	0.000	0.007	42.785	0.085	0.085	0.000	0.000	0.000	0.000
155	M	155	PHE	0	0.000	0.003	43.818	0.081	0.081	0.000	0.000	0.000	0.000
156	M	156	LYS	1	0.953	0.984	39.083	7.959	7.959	0.000	0.000	0.000	0.000
157	M	157	ASN	0	-0.058	-0.042	42.087	0.025	0.025	0.000	0.000	0.000	0.000
158	M	158	MET	0	-0.039	0.009	46.185	0.065	0.065	0.000	0.000	0.000	0.000
159	M	159	GLN	0	0.036	0.024	49.199	-0.061	-0.061	0.000	0.000	0.000	0.000
160	M	160	ASN	0	-0.086	-0.066	52.650	0.058	0.058	0.000	0.000	0.000	0.000
161	M	161	VAL	0	0.041	0.037	50.480	0.046	0.046	0.000	0.000	0.000	0.000
162	M	162	GLU	-1	-0.904	-0.943	53.325	-5.842	-5.842	0.000	0.000	0.000	0.000
163	M	163	HIS	0	-0.041	-0.026	50.450	-0.149	-0.149	0.000	0.000	0.000	0.000
164	M	164	VAL	0	-0.016	0.002	51.536	0.036	0.036	0.000	0.000	0.000	0.000
165	M	165	PRO	0	0.033	0.012	49.431	-0.134	-0.134	0.000	0.000	0.000	0.000
166	M	166	LEU	0	-0.018	-0.010	43.529	0.059	0.059	0.000	0.000	0.000	0.000
167	M	167	SER	0	0.047	0.020	47.790	-0.033	-0.033	0.000	0.000	0.000	0.000
168	M	168	LEU	0	0.067	0.023	44.950	-0.118	-0.118	0.000	0.000	0.000	0.000
169	M	169	ASP	-1	-0.840	-0.906	46.248	-6.313	-6.313	0.000	0.000	0.000	0.000
170	M	170	ARG	1	0.903	0.947	46.584	6.521	6.521	0.000	0.000	0.000	0.000
171	M	171	ALA	0	0.031	0.015	42.928	-0.129	-0.129	0.000	0.000	0.000	0.000
172	M	172	MET	0	-0.020	0.001	42.343	-0.252	-0.252	0.000	0.000	0.000	0.000
173	M	173	ARG	1	0.883	0.923	42.395	6.200	6.200	0.000	0.000	0.000	0.000
174	M	174	LEU	0	0.061	0.037	41.285	-0.088	-0.088	0.000	0.000	0.000	0.000
175	M	175	VAL	0	-0.013	-0.003	37.115	-0.203	-0.203	0.000	0.000	0.000	0.000
176	M	176	LYS	1	0.842	0.893	37.973	6.837	6.837	0.000	0.000	0.000	0.000
177	M	177	ASP	-1	-0.868	-0.923	39.180	-7.292	-7.292	0.000	0.000	0.000	0.000
178	M	178	VAL	0	-0.053	-0.030	35.924	-0.161	-0.161	0.000	0.000	0.000	0.000
179	M	179	PHE	0	-0.019	-0.028	31.325	-0.293	-0.293	0.000	0.000	0.000	0.000
180	M	180	ILE	0	-0.002	0.010	34.765	-0.201	-0.201	0.000	0.000	0.000	0.000
181	M	181	SER	0	-0.019	-0.006	36.620	-0.027	-0.027	0.000	0.000	0.000	0.000
182	M	182	ALA	0	-0.014	-0.012	31.241	-0.169	-0.169	0.000	0.000	0.000	0.000
183	M	183	ALA	0	-0.030	-0.017	31.507	-0.288	-0.288	0.000	0.000	0.000	0.000
184	M	184	GLU	-1	-0.898	-0.906	32.418	-8.389	-8.389	0.000	0.000	0.000	0.000
185	M	185	ARG	1	0.899	0.942	31.676	8.830	8.830	0.000	0.000	0.000	0.000
186	M	186	ASP	-1	-0.786	-0.900	25.966	-11.952	-11.952	0.000	0.000	0.000	0.000
187	M	187	VAL	0	0.026	0.016	23.712	0.194	0.194	0.000	0.000	0.000	0.000
188	M	188	TYR	0	-0.053	-0.044	18.852	-0.205	-0.205	0.000	0.000	0.000	0.000
189	M	189	THR	0	-0.031	0.024	25.219	0.087	0.087	0.000	0.000	0.000	0.000
190	M	190	GLY	0	0.073	0.027	28.661	0.189	0.189	0.000	0.000	0.000	0.000
191	M	191	ASP	-1	-0.794	-0.878	29.093	-10.033	-10.033	0.000	0.000	0.000	0.000
192	M	192	ALA	0	-0.039	-0.027	32.378	0.410	0.410	0.000	0.000	0.000	0.000
193	M	193	LEU	0	0.043	0.035	33.018	-0.267	-0.267	0.000	0.000	0.000	0.000
194	M	194	ARG	1	0.952	0.987	34.174	8.711	8.711	0.000	0.000	0.000	0.000
195	M	195	ILE	0	0.002	-0.012	35.298	-0.178	-0.178	0.000	0.000	0.000	0.000
196	M	196	CYS	0	-0.008	0.004	36.270	0.117	0.117	0.000	0.000	0.000	0.000
197	M	197	ILE	0	-0.010	-0.011	38.755	-0.037	-0.037	0.000	0.000	0.000	0.000
198	M	198	VAL	0	-0.001	0.013	39.612	0.050	0.050	0.000	0.000	0.000	0.000
199	M	199	THR	0	0.025	0.002	42.767	-0.022	-0.022	0.000	0.000	0.000	0.000
200	M	200	LYS	1	0.809	0.895	46.311	6.327	6.327	0.000	0.000	0.000	0.000
201	M	201	GLU	-1	-0.917	-0.958	48.856	-6.084	-6.084	0.000	0.000	0.000	0.000
202	M	202	GLY	0	0.021	0.025	45.545	0.019	0.019	0.000	0.000	0.000	0.000
203	M	203	ILE	0	-0.023	-0.023	39.276	-0.083	-0.083	0.000	0.000	0.000	0.000
204	M	204	ARG	1	0.930	0.977	43.022	6.712	6.712	0.000	0.000	0.000	0.000
205	M	205	GLU	-1	-0.826	-0.909	37.817	-8.146	-8.146	0.000	0.000	0.000	0.000
206	M	206	GLU	-1	-0.875	-0.916	40.416	-6.800	-6.800	0.000	0.000	0.000	0.000
207	M	207	THR	0	-0.026	-0.027	37.381	-0.296	-0.296	0.000	0.000	0.000	0.000
208	M	208	VAL	0	0.008	0.009	38.606	0.213	0.213	0.000	0.000	0.000	0.000
209	M	209	SER	0	0.002	-0.005	37.766	-0.260	-0.260	0.000	0.000	0.000	0.000
210	M	210	LEU	0	-0.008	0.010	33.283	0.093	0.093	0.000	0.000	0.000	0.000
211	M	211	ARG	1	0.805	0.850	33.904	8.704	8.704	0.000	0.000	0.000	0.000
212	M	212	LYS	1	0.855	0.915	32.195	8.253	8.253	0.000	0.000	0.000	0.000
213	M	213	ASP	-1	-0.763	-0.846	28.463	-9.367	-9.367	0.000	0.000	0.000	0.000

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