FMO DATABASE

FMODB ID: NNN8Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2458273.084825
FMO2-HF: Nuclear repulsion	2374785.923672
FMO2-HF: Total energy	-83487.161153
FMO2-MP2: Total energy	-83727.606962

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.
4.232	8.05	0.183	-2.179	-1.822	-0.008

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 : 0.981 / q_NPA : 0.988

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	0.004	-0.003	2.957	-9.339	-5.521	0.183	-2.179	-1.822	-0.008
4	M	4	PRO	0	-0.030	-0.008	5.465	2.419	2.419	0.000	0.000	0.000	0.000
5	M	5	TYR	0	-0.057	-0.043	8.536	1.845	1.845	0.000	0.000	0.000	0.000
6	M	6	VAL	0	0.035	0.023	9.559	-2.156	-2.156	0.000	0.000	0.000	0.000
7	M	7	PHE	0	-0.010	0.000	12.317	1.055	1.055	0.000	0.000	0.000	0.000
8	M	8	ASN	0	0.008	-0.024	15.684	-0.209	-0.209	0.000	0.000	0.000	0.000
9	M	9	GLY	0	0.018	0.037	18.655	0.667	0.667	0.000	0.000	0.000	0.000
10	M	10	GLY	0	0.053	0.029	21.385	0.257	0.257	0.000	0.000	0.000	0.000
11	M	11	THR	0	-0.055	-0.026	24.640	-0.461	-0.461	0.000	0.000	0.000	0.000
12	M	12	ILE	0	0.000	-0.010	26.399	0.271	0.271	0.000	0.000	0.000	0.000
13	M	13	LEU	0	-0.012	0.001	29.654	-0.069	-0.069	0.000	0.000	0.000	0.000
14	M	14	ALA	0	-0.009	0.009	32.983	0.118	0.118	0.000	0.000	0.000	0.000
15	M	15	ILE	0	0.007	-0.013	35.247	-0.020	-0.020	0.000	0.000	0.000	0.000
16	M	16	ALA	0	-0.030	-0.001	38.837	0.032	0.032	0.000	0.000	0.000	0.000
17	M	17	GLY	0	0.035	0.019	41.605	0.035	0.035	0.000	0.000	0.000	0.000
18	M	18	GLU	-1	-0.902	-0.967	45.430	-6.489	-6.489	0.000	0.000	0.000	0.000
19	M	19	ASP	-1	-0.904	-0.954	48.261	-6.379	-6.379	0.000	0.000	0.000	0.000
20	M	20	PHE	0	0.016	0.019	43.339	-0.039	-0.039	0.000	0.000	0.000	0.000
21	M	21	ALA	0	0.022	0.001	39.706	-0.083	-0.083	0.000	0.000	0.000	0.000
22	M	22	ILE	0	-0.053	-0.017	37.730	0.071	0.071	0.000	0.000	0.000	0.000
23	M	23	VAL	0	0.000	0.004	33.022	-0.156	-0.156	0.000	0.000	0.000	0.000
24	M	24	ALA	0	0.021	0.009	34.167	0.133	0.133	0.000	0.000	0.000	0.000
25	M	25	SER	0	0.002	-0.009	29.257	-0.251	-0.251	0.000	0.000	0.000	0.000
26	M	26	ASP	-1	-0.717	-0.843	27.530	-10.805	-10.805	0.000	0.000	0.000	0.000
27	M	27	THR	0	-0.034	-0.025	29.462	0.009	0.009	0.000	0.000	0.000	0.000
28	M	28	ARG	1	0.803	0.917	25.540	10.577	10.577	0.000	0.000	0.000	0.000
29	M	29	LEU	0	0.007	0.015	21.324	-0.339	-0.339	0.000	0.000	0.000	0.000
30	M	30	SER	0	-0.052	-0.045	21.434	0.152	0.152	0.000	0.000	0.000	0.000
31	M	31	GLU	-1	-0.789	-0.899	15.232	-18.234	-18.234	0.000	0.000	0.000	0.000
32	M	32	GLY	0	0.027	0.023	16.137	0.075	0.075	0.000	0.000	0.000	0.000
33	M	33	PHE	0	-0.014	-0.008	16.751	0.383	0.383	0.000	0.000	0.000	0.000
34	M	34	SER	0	0.001	0.016	19.225	0.804	0.804	0.000	0.000	0.000	0.000
35	M	35	ILE	0	-0.016	-0.024	21.103	-0.190	-0.190	0.000	0.000	0.000	0.000
36	M	36	HIS	0	-0.026	-0.010	17.715	0.861	0.861	0.000	0.000	0.000	0.000
37	M	37	THR	0	-0.009	-0.019	23.186	0.521	0.521	0.000	0.000	0.000	0.000
38	M	38	ARG	1	0.857	0.896	26.751	9.855	9.855	0.000	0.000	0.000	0.000
39	M	39	ASP	-1	-0.827	-0.882	29.674	-8.821	-8.821	0.000	0.000	0.000	0.000
40	M	40	SER	0	-0.009	-0.005	25.913	-0.125	-0.125	0.000	0.000	0.000	0.000
41	M	41	PRO	0	-0.036	-0.010	27.429	-0.278	-0.278	0.000	0.000	0.000	0.000
42	M	42	LYS	1	0.765	0.880	24.519	11.506	11.506	0.000	0.000	0.000	0.000
43	M	43	CYS	0	-0.024	0.003	27.778	-0.071	-0.071	0.000	0.000	0.000	0.000
44	M	44	TYR	0	0.026	0.002	25.422	0.083	0.083	0.000	0.000	0.000	0.000
45	M	45	LYS	1	0.879	0.921	31.744	7.980	7.980	0.000	0.000	0.000	0.000
46	M	46	LEU	0	-0.047	-0.021	31.321	-0.109	-0.109	0.000	0.000	0.000	0.000
47	M	47	THR	0	-0.009	-0.018	35.451	0.093	0.093	0.000	0.000	0.000	0.000
48	M	48	ASP	-1	-0.863	-0.928	39.237	-7.259	-7.259	0.000	0.000	0.000	0.000
49	M	49	LYS	1	0.829	0.910	41.364	7.177	7.177	0.000	0.000	0.000	0.000
50	M	50	THR	0	-0.075	-0.043	35.428	-0.101	-0.101	0.000	0.000	0.000	0.000
51	M	51	VAL	0	0.042	0.028	33.615	-0.011	-0.011	0.000	0.000	0.000	0.000
52	M	52	ILE	0	0.002	0.000	28.095	-0.002	-0.002	0.000	0.000	0.000	0.000
53	M	53	GLY	0	0.040	0.023	29.207	0.072	0.072	0.000	0.000	0.000	0.000
54	M	54	CYS	0	-0.044	-0.023	24.130	-0.066	-0.066	0.000	0.000	0.000	0.000
55	M	55	SER	0	0.010	-0.006	22.882	-0.210	-0.210	0.000	0.000	0.000	0.000
56	M	56	GLY	0	0.040	0.009	19.015	-0.122	-0.122	0.000	0.000	0.000	0.000
57	M	57	PHE	0	0.038	0.028	13.917	-0.086	-0.086	0.000	0.000	0.000	0.000
58	M	58	HIS	0	0.075	0.018	16.740	0.340	0.340	0.000	0.000	0.000	0.000
59	M	59	GLY	0	0.008	0.015	16.841	0.581	0.581	0.000	0.000	0.000	0.000
60	M	60	ASP	-1	-0.761	-0.862	15.788	-17.074	-17.074	0.000	0.000	0.000	0.000
61	M	61	CYS	0	-0.049	-0.015	18.498	0.756	0.756	0.000	0.000	0.000	0.000
62	M	62	LEU	0	0.001	0.015	21.380	0.699	0.699	0.000	0.000	0.000	0.000
63	M	63	THR	0	-0.040	-0.036	19.634	0.546	0.546	0.000	0.000	0.000	0.000
64	M	64	LEU	0	0.000	-0.004	22.095	0.455	0.455	0.000	0.000	0.000	0.000
65	M	65	THR	0	0.000	-0.008	23.711	0.602	0.602	0.000	0.000	0.000	0.000
66	M	66	LYS	1	0.971	0.981	25.902	11.164	11.164	0.000	0.000	0.000	0.000
67	M	67	ILE	0	-0.012	0.006	23.008	0.383	0.383	0.000	0.000	0.000	0.000
68	M	68	ILE	0	0.012	0.006	27.280	0.389	0.389	0.000	0.000	0.000	0.000
69	M	69	GLU	-1	-0.855	-0.917	29.803	-9.056	-9.056	0.000	0.000	0.000	0.000
70	M	70	ALA	0	-0.044	-0.015	30.077	0.357	0.357	0.000	0.000	0.000	0.000
71	M	71	ARG	1	0.947	0.953	28.864	10.317	10.317	0.000	0.000	0.000	0.000
72	M	72	LEU	0	0.027	0.015	32.876	0.278	0.278	0.000	0.000	0.000	0.000
73	M	73	LYS	1	0.846	0.922	33.696	9.146	9.146	0.000	0.000	0.000	0.000
74	M	74	MET	0	-0.016	-0.003	32.452	0.128	0.128	0.000	0.000	0.000	0.000
75	M	75	TYR	0	0.014	0.011	36.724	0.236	0.236	0.000	0.000	0.000	0.000
76	M	76	LYS	1	0.908	0.953	38.489	7.257	7.257	0.000	0.000	0.000	0.000
77	M	77	HIS	0	-0.006	-0.023	39.639	0.336	0.336	0.000	0.000	0.000	0.000
78	M	78	SER	0	-0.025	-0.002	39.733	0.102	0.102	0.000	0.000	0.000	0.000
79	M	79	ASN	0	-0.069	-0.034	40.402	0.147	0.147	0.000	0.000	0.000	0.000
80	M	80	ASN	0	-0.019	-0.004	44.020	0.114	0.114	0.000	0.000	0.000	0.000
81	M	81	LYS	1	0.962	1.004	43.584	7.189	7.189	0.000	0.000	0.000	0.000
82	M	82	ALA	0	0.056	0.021	41.685	-0.168	-0.168	0.000	0.000	0.000	0.000
83	M	83	MET	0	-0.036	-0.020	35.023	0.022	0.022	0.000	0.000	0.000	0.000
84	M	84	THR	0	0.052	0.034	39.996	-0.041	-0.041	0.000	0.000	0.000	0.000
85	M	85	THR	0	0.038	0.005	37.134	-0.135	-0.135	0.000	0.000	0.000	0.000
86	M	86	GLY	0	0.029	0.018	36.519	-0.239	-0.239	0.000	0.000	0.000	0.000
87	M	87	ALA	0	-0.011	-0.003	36.366	-0.201	-0.201	0.000	0.000	0.000	0.000
88	M	88	ILE	0	0.009	-0.003	32.949	-0.246	-0.246	0.000	0.000	0.000	0.000
89	M	89	ALA	0	0.012	0.007	32.279	-0.343	-0.343	0.000	0.000	0.000	0.000
90	M	90	ALA	0	0.034	0.016	31.460	-0.324	-0.324	0.000	0.000	0.000	0.000
91	M	91	MET	0	-0.053	-0.018	30.833	-0.242	-0.242	0.000	0.000	0.000	0.000
92	M	92	LEU	0	0.026	0.023	26.061	-0.358	-0.358	0.000	0.000	0.000	0.000
93	M	93	SER	0	-0.016	-0.007	26.902	-0.475	-0.475	0.000	0.000	0.000	0.000
94	M	94	THR	0	-0.052	-0.045	26.449	-0.369	-0.369	0.000	0.000	0.000	0.000
95	M	95	ILE	0	-0.018	-0.008	24.261	-0.296	-0.296	0.000	0.000	0.000	0.000
96	M	96	LEU	0	-0.006	0.020	22.051	-0.532	-0.532	0.000	0.000	0.000	0.000
97	M	97	TYR	0	0.053	0.024	21.434	-0.807	-0.807	0.000	0.000	0.000	0.000
98	M	98	SER	0	-0.115	-0.069	22.168	-0.455	-0.455	0.000	0.000	0.000	0.000
99	M	99	ARG	1	0.834	0.903	15.823	16.485	16.485	0.000	0.000	0.000	0.000
100	M	100	ARG	1	0.929	0.970	17.494	14.403	14.403	0.000	0.000	0.000	0.000
101	M	101	PHE	0	-0.028	-0.022	15.249	-0.249	-0.249	0.000	0.000	0.000	0.000
102	M	102	PHE	0	-0.030	-0.008	11.200	-1.488	-1.488	0.000	0.000	0.000	0.000
103	M	103	PRO	0	0.049	0.039	13.720	0.620	0.620	0.000	0.000	0.000	0.000
104	M	104	TYR	0	0.057	0.046	15.533	-0.837	-0.837	0.000	0.000	0.000	0.000
105	M	105	TYR	0	-0.019	-0.006	13.763	0.324	0.324	0.000	0.000	0.000	0.000
106	M	106	VAL	0	-0.031	-0.032	16.602	0.110	0.110	0.000	0.000	0.000	0.000
107	M	107	TYR	0	0.000	0.009	19.091	0.146	0.146	0.000	0.000	0.000	0.000
108	M	108	ASN	0	0.008	-0.011	23.197	0.348	0.348	0.000	0.000	0.000	0.000
109	M	109	ILE	0	0.010	-0.006	26.291	0.115	0.115	0.000	0.000	0.000	0.000
110	M	110	ILE	0	-0.016	0.007	29.988	0.077	0.077	0.000	0.000	0.000	0.000
111	M	111	GLY	0	0.046	0.001	32.780	0.069	0.069	0.000	0.000	0.000	0.000
112	M	112	GLY	0	0.008	-0.005	36.284	-0.048	-0.048	0.000	0.000	0.000	0.000
113	M	113	LEU	0	-0.020	0.017	39.489	0.088	0.088	0.000	0.000	0.000	0.000
114	M	114	ASP	-1	-0.755	-0.865	42.549	-7.098	-7.098	0.000	0.000	0.000	0.000
115	M	115	GLU	-1	-0.862	-0.954	43.674	-6.999	-6.999	0.000	0.000	0.000	0.000
116	M	116	GLU	-1	-0.881	-0.912	46.853	-6.257	-6.257	0.000	0.000	0.000	0.000
117	M	117	GLY	0	-0.033	-0.007	46.973	0.114	0.114	0.000	0.000	0.000	0.000
118	M	118	LYS	1	0.896	0.946	46.014	6.378	6.378	0.000	0.000	0.000	0.000
119	M	119	GLY	0	0.023	0.019	42.973	-0.147	-0.147	0.000	0.000	0.000	0.000
120	M	120	ALA	0	-0.076	-0.041	40.078	-0.029	-0.029	0.000	0.000	0.000	0.000
121	M	121	VAL	0	0.012	0.009	34.838	-0.131	-0.131	0.000	0.000	0.000	0.000
122	M	122	TYR	0	0.006	-0.011	33.282	0.149	0.149	0.000	0.000	0.000	0.000
123	M	123	SER	0	-0.044	-0.024	29.653	-0.257	-0.257	0.000	0.000	0.000	0.000
124	M	124	PHE	0	0.008	-0.002	25.944	0.144	0.144	0.000	0.000	0.000	0.000
125	M	125	ASP	-1	-0.809	-0.899	22.548	-13.168	-13.168	0.000	0.000	0.000	0.000
126	M	126	PRO	0	0.004	-0.023	18.392	0.182	0.182	0.000	0.000	0.000	0.000
127	M	127	VAL	0	-0.075	-0.036	18.771	-0.464	-0.464	0.000	0.000	0.000	0.000
128	M	128	GLY	0	0.022	0.017	21.400	0.260	0.260	0.000	0.000	0.000	0.000
129	M	129	SER	0	-0.029	0.008	24.870	0.736	0.736	0.000	0.000	0.000	0.000
130	M	130	TYR	0	-0.003	-0.016	26.858	-0.120	-0.120	0.000	0.000	0.000	0.000
131	M	131	GLN	0	0.006	0.014	29.779	-0.021	-0.021	0.000	0.000	0.000	0.000
132	M	132	ARG	1	0.814	0.878	33.294	7.470	7.470	0.000	0.000	0.000	0.000
133	M	133	ASP	-1	-0.790	-0.874	33.648	-9.270	-9.270	0.000	0.000	0.000	0.000
134	M	134	SER	0	0.033	0.013	37.118	0.116	0.116	0.000	0.000	0.000	0.000
135	M	135	PHE	0	-0.013	-0.022	36.499	0.107	0.107	0.000	0.000	0.000	0.000
136	M	136	LYS	1	0.779	0.900	30.433	9.533	9.533	0.000	0.000	0.000	0.000
137	M	137	ALA	0	0.052	0.039	30.926	0.039	0.039	0.000	0.000	0.000	0.000
138	M	138	GLY	0	0.001	0.000	27.010	-0.212	-0.212	0.000	0.000	0.000	0.000
139	M	139	GLY	0	0.010	-0.001	23.508	0.215	0.215	0.000	0.000	0.000	0.000
140	M	140	SER	0	-0.041	-0.057	22.694	0.014	0.014	0.000	0.000	0.000	0.000
141	M	141	ALA	0	0.045	0.016	24.145	-0.013	-0.013	0.000	0.000	0.000	0.000
142	M	142	SER	0	-0.080	-0.032	26.776	0.437	0.437	0.000	0.000	0.000	0.000
143	M	143	ALA	0	0.041	-0.004	27.734	0.367	0.367	0.000	0.000	0.000	0.000
144	M	144	MET	0	-0.050	-0.016	27.988	0.342	0.342	0.000	0.000	0.000	0.000
145	M	145	LEU	0	0.002	-0.001	31.363	0.340	0.340	0.000	0.000	0.000	0.000
146	M	146	GLN	0	0.015	0.000	31.747	0.205	0.205	0.000	0.000	0.000	0.000
147	M	147	PRO	0	0.027	0.019	33.289	0.291	0.291	0.000	0.000	0.000	0.000
148	M	148	LEU	0	0.032	0.022	36.482	0.244	0.244	0.000	0.000	0.000	0.000
149	M	149	LEU	0	0.019	0.016	35.409	0.249	0.249	0.000	0.000	0.000	0.000
150	M	150	ASP	-1	-0.804	-0.905	36.035	-8.395	-8.395	0.000	0.000	0.000	0.000
151	M	151	ASN	0	-0.041	-0.021	39.299	0.209	0.209	0.000	0.000	0.000	0.000
152	M	152	GLN	0	-0.015	-0.010	42.116	0.289	0.289	0.000	0.000	0.000	0.000
153	M	153	VAL	0	-0.017	-0.016	41.441	0.188	0.188	0.000	0.000	0.000	0.000
154	M	154	GLY	0	-0.009	-0.002	42.177	0.074	0.074	0.000	0.000	0.000	0.000
155	M	155	PHE	0	0.004	0.008	43.076	0.059	0.059	0.000	0.000	0.000	0.000
156	M	156	LYS	1	0.866	0.931	38.564	8.141	8.141	0.000	0.000	0.000	0.000
157	M	157	ASN	0	-0.038	-0.037	41.623	0.012	0.012	0.000	0.000	0.000	0.000
158	M	158	MET	0	-0.025	0.024	45.570	0.053	0.053	0.000	0.000	0.000	0.000
159	M	159	GLN	0	0.039	0.021	48.751	0.012	0.012	0.000	0.000	0.000	0.000
160	M	160	ASN	0	-0.067	-0.048	52.092	0.040	0.040	0.000	0.000	0.000	0.000
161	M	161	VAL	0	0.040	0.043	49.799	0.073	0.073	0.000	0.000	0.000	0.000
162	M	162	GLU	-1	-0.883	-0.944	53.042	-5.921	-5.921	0.000	0.000	0.000	0.000
163	M	163	HIS	0	-0.053	-0.022	49.479	-0.170	-0.170	0.000	0.000	0.000	0.000
164	M	164	VAL	0	-0.023	-0.012	51.114	0.022	0.022	0.000	0.000	0.000	0.000
165	M	165	PRO	0	0.018	0.007	49.429	-0.143	-0.143	0.000	0.000	0.000	0.000
166	M	166	LEU	0	-0.018	-0.017	43.394	0.067	0.067	0.000	0.000	0.000	0.000
167	M	167	SER	0	0.066	0.028	47.706	-0.068	-0.068	0.000	0.000	0.000	0.000
168	M	168	LEU	0	0.055	0.026	44.599	-0.121	-0.121	0.000	0.000	0.000	0.000
169	M	169	ASP	-1	-0.796	-0.866	46.016	-6.429	-6.429	0.000	0.000	0.000	0.000
170	M	170	ARG	1	0.887	0.935	46.466	6.652	6.652	0.000	0.000	0.000	0.000
171	M	171	ALA	0	0.012	0.006	42.678	-0.137	-0.137	0.000	0.000	0.000	0.000
172	M	172	MET	0	-0.022	-0.009	42.155	-0.254	-0.254	0.000	0.000	0.000	0.000
173	M	173	ARG	1	0.778	0.863	42.532	6.387	6.387	0.000	0.000	0.000	0.000
174	M	174	LEU	0	0.072	0.041	41.374	-0.156	-0.156	0.000	0.000	0.000	0.000
175	M	175	VAL	0	-0.004	-0.009	36.914	-0.223	-0.223	0.000	0.000	0.000	0.000
176	M	176	LYS	1	0.868	0.925	37.510	6.985	6.985	0.000	0.000	0.000	0.000
177	M	177	ASP	-1	-0.864	-0.929	38.616	-7.431	-7.431	0.000	0.000	0.000	0.000
178	M	178	VAL	0	-0.017	-0.001	35.584	-0.150	-0.150	0.000	0.000	0.000	0.000
179	M	179	PHE	0	-0.012	-0.011	30.658	-0.299	-0.299	0.000	0.000	0.000	0.000
180	M	180	ILE	0	-0.006	-0.001	34.236	-0.220	-0.220	0.000	0.000	0.000	0.000
181	M	181	SER	0	-0.038	-0.034	35.909	-0.057	-0.057	0.000	0.000	0.000	0.000
182	M	182	ALA	0	-0.013	-0.009	30.877	-0.163	-0.163	0.000	0.000	0.000	0.000
183	M	183	ALA	0	-0.003	-0.002	31.300	-0.293	-0.293	0.000	0.000	0.000	0.000
184	M	184	GLU	-1	-0.903	-0.925	32.525	-8.576	-8.576	0.000	0.000	0.000	0.000
185	M	185	ARG	1	0.869	0.924	31.322	9.014	9.014	0.000	0.000	0.000	0.000
186	M	186	ASP	-1	-0.743	-0.818	25.439	-12.308	-12.308	0.000	0.000	0.000	0.000
187	M	187	VAL	0	0.028	0.014	23.655	0.211	0.211	0.000	0.000	0.000	0.000
188	M	188	TYR	0	-0.086	-0.047	19.326	-0.011	-0.011	0.000	0.000	0.000	0.000
189	M	189	THR	0	-0.039	-0.031	24.863	0.069	0.069	0.000	0.000	0.000	0.000
190	M	190	GLY	0	0.048	0.008	28.347	0.198	0.198	0.000	0.000	0.000	0.000
191	M	191	ASP	-1	-0.800	-0.865	30.241	-9.967	-9.967	0.000	0.000	0.000	0.000
192	M	192	ALA	0	-0.035	-0.028	32.355	0.409	0.409	0.000	0.000	0.000	0.000
193	M	193	LEU	0	0.019	0.033	32.590	-0.296	-0.296	0.000	0.000	0.000	0.000
194	M	194	ARG	1	0.829	0.889	33.673	9.034	9.034	0.000	0.000	0.000	0.000
195	M	195	ILE	0	-0.002	-0.013	34.849	-0.198	-0.198	0.000	0.000	0.000	0.000
196	M	196	CYS	0	0.007	0.013	35.662	0.165	0.165	0.000	0.000	0.000	0.000
197	M	197	ILE	0	-0.024	-0.030	38.354	-0.035	-0.035	0.000	0.000	0.000	0.000
198	M	198	VAL	0	-0.040	-0.001	39.643	0.091	0.091	0.000	0.000	0.000	0.000
199	M	199	THR	0	0.005	-0.035	42.591	-0.022	-0.022	0.000	0.000	0.000	0.000
200	M	200	LYS	1	0.817	0.896	46.322	6.395	6.395	0.000	0.000	0.000	0.000
201	M	201	GLU	-1	-0.861	-0.910	48.998	-6.211	-6.211	0.000	0.000	0.000	0.000
202	M	202	GLY	0	0.009	0.021	45.489	0.018	0.018	0.000	0.000	0.000	0.000
203	M	203	ILE	0	-0.053	-0.034	39.271	-0.092	-0.092	0.000	0.000	0.000	0.000
204	M	204	ARG	1	0.863	0.928	42.847	6.903	6.903	0.000	0.000	0.000	0.000
205	M	205	GLU	-1	-0.829	-0.917	37.089	-8.373	-8.373	0.000	0.000	0.000	0.000
206	M	206	GLU	-1	-0.789	-0.868	39.825	-6.869	-6.869	0.000	0.000	0.000	0.000
207	M	207	THR	0	-0.037	-0.031	36.887	-0.322	-0.322	0.000	0.000	0.000	0.000
208	M	208	VAL	0	0.008	0.014	38.048	0.236	0.236	0.000	0.000	0.000	0.000
209	M	209	SER	0	0.008	0.008	37.314	-0.322	-0.322	0.000	0.000	0.000	0.000
210	M	210	LEU	0	0.019	0.017	33.107	0.090	0.090	0.000	0.000	0.000	0.000
211	M	211	ARG	1	0.813	0.862	33.481	8.892	8.892	0.000	0.000	0.000	0.000
212	M	212	LYS	1	0.846	0.920	32.612	8.313	8.313	0.000	0.000	0.000	0.000
213	M	213	ASP	-1	-0.786	-0.849	29.044	-9.500	-9.500	0.000	0.000	0.000	0.000

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