FMO DATABASE

FMODB ID: 6GR5Z

Calculation Name: 2GSC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PD29

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-976420.127302
FMO2-HF: Nuclear repulsion	929367.950756
FMO2-HF: Total energy	-47052.176547
FMO2-MP2: Total energy	-47189.54603

3D Structure Molmil

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:9:ARG)

Summations of interaction energy for fragment #1(A:9: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.
-9.102	-9.456	0.076	1.811	-1.532	0.003

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.117 / q_NPA : -0.015

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].
4	A	11	HIS	0	0.175	0.006	3.831	-1.675	-0.310	-0.006	-0.748	-0.611	0.004
5	A	11	HIS	0	-0.047	0.123	3.741	-1.142	-1.249	0.009	0.421	-0.323	-0.001
6	A	12	GLU	0	0.017	-0.118	3.932	1.928	2.032	-0.001	-0.026	-0.076	0.000
7	A	12	GLU	-1	-0.923	-0.814	2.957	-7.468	-9.264	0.076	2.167	-0.447	0.000
8	A	13	ARG	0	0.090	-0.082	5.267	0.475	0.555	-0.002	-0.003	-0.075	0.000
9	A	13	ARG	1	0.847	1.045	5.110	-0.498	-0.498	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.024	-0.113	7.801	0.428	0.428	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.114	0.088	8.422	0.063	0.063	0.000	0.000	0.000	0.000
12	A	15	ASP	0	0.187	-0.108	10.129	-0.285	-0.285	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.949	-0.810	14.508	-0.562	-0.562	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.128	-0.068	13.274	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.090	0.095	13.189	0.020	0.020	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.089	-0.096	9.363	0.169	0.169	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.104	0.098	7.536	-0.327	-0.327	0.000	0.000	0.000	0.000
18	A	18	ARG	0	0.083	-0.065	10.837	-0.081	-0.081	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.892	1.056	9.720	1.150	1.150	0.000	0.000	0.000	0.000
20	A	19	ASP	0	0.153	-0.082	11.698	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.902	-0.804	15.924	-0.628	-0.628	0.000	0.000	0.000	0.000
22	A	20	SER	0	0.005	-0.069	13.983	0.095	0.095	0.000	0.000	0.000	0.000
23	A	20	SER	0	-0.044	0.036	12.652	0.004	0.004	0.000	0.000	0.000	0.000
24	A	21	MET	0	0.081	-0.125	12.099	0.151	0.151	0.000	0.000	0.000	0.000
25	A	21	MET	0	-0.126	0.109	10.011	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	22	GLU	0	0.143	-0.094	13.414	0.033	0.033	0.000	0.000	0.000	0.000
27	A	22	GLU	-1	-1.013	-0.834	16.149	-0.642	-0.642	0.000	0.000	0.000	0.000
28	A	23	LEU	0	0.117	-0.101	16.262	0.068	0.068	0.000	0.000	0.000	0.000
29	A	23	LEU	0	-0.123	0.075	17.734	0.006	0.006	0.000	0.000	0.000	0.000
30	A	24	VAL	0	0.053	-0.105	16.401	0.094	0.094	0.000	0.000	0.000	0.000
31	A	24	VAL	0	-0.086	0.088	15.111	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	25	GLU	0	0.091	-0.110	17.090	0.068	0.068	0.000	0.000	0.000	0.000
33	A	25	GLU	-1	-0.936	-0.806	16.878	-0.728	-0.728	0.000	0.000	0.000	0.000
34	A	26	MET	0	0.028	-0.130	18.533	0.040	0.040	0.000	0.000	0.000	0.000
35	A	26	MET	0	-0.069	0.108	20.505	0.004	0.004	0.000	0.000	0.000	0.000
36	A	27	ILE	0	0.058	-0.058	21.006	0.050	0.050	0.000	0.000	0.000	0.000
37	A	27	ILE	0	-0.076	0.084	20.961	0.002	0.002	0.000	0.000	0.000	0.000
38	A	28	TYR	0	0.112	-0.110	21.165	0.051	0.051	0.000	0.000	0.000	0.000
39	A	28	TYR	0	-0.123	0.073	18.471	0.010	0.010	0.000	0.000	0.000	0.000
40	A	29	ARG	0	0.157	-0.056	22.532	0.030	0.030	0.000	0.000	0.000	0.000
41	A	29	ARG	1	0.803	1.030	20.603	0.506	0.506	0.000	0.000	0.000	0.000
42	A	30	LEU	0	0.158	-0.099	24.553	0.028	0.028	0.000	0.000	0.000	0.000
43	A	30	LEU	0	-0.179	0.087	25.870	0.003	0.003	0.000	0.000	0.000	0.000
44	A	31	THR	0	-0.080	-0.072	25.891	0.026	0.026	0.000	0.000	0.000	0.000
45	A	31	THR	0	-0.067	0.035	25.164	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	32	GLU	0	0.068	-0.116	27.372	0.018	0.018	0.000	0.000	0.000	0.000
47	A	32	GLU	-1	-1.022	-0.857	24.814	-0.378	-0.378	0.000	0.000	0.000	0.000
48	A	33	VAL	0	0.008	-0.099	28.560	0.011	0.011	0.000	0.000	0.000	0.000
49	A	33	VAL	0	-0.073	0.077	30.714	0.001	0.001	0.000	0.000	0.000	0.000
50	A	34	PHE	0	0.033	-0.112	31.113	0.016	0.016	0.000	0.000	0.000	0.000
51	A	34	PHE	0	-0.027	0.102	30.084	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	35	PRO	0	-0.001	-0.080	32.677	0.002	0.002	0.000	0.000	0.000	0.000
53	A	36	ASP	0	0.154	-0.002	33.974	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	36	ASP	-1	-1.001	-0.840	33.844	-0.198	-0.198	0.000	0.000	0.000	0.000
55	A	37	GLN	0	0.023	-0.133	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	37	GLN	0	-0.075	0.096	37.623	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	38	GLU	0	0.123	-0.093	33.834	0.006	0.006	0.000	0.000	0.000	0.000
58	A	38	GLU	-1	-0.912	-0.788	32.388	-0.173	-0.173	0.000	0.000	0.000	0.000
59	A	39	ARG	0	0.041	-0.116	30.457	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	39	ARG	1	0.891	1.095	26.132	0.272	0.272	0.000	0.000	0.000	0.000
61	A	40	TYR	0	0.052	-0.120	29.194	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	40	TYR	0	-0.083	0.095	29.406	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	41	GLY	0	-0.005	-0.102	30.714	0.008	0.008	0.000	0.000	0.000	0.000
64	A	42	LEU	0	0.175	-0.027	29.697	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	42	LEU	0	-0.122	0.133	29.571	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	43	THR	0	-0.069	-0.087	27.758	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	43	THR	0	-0.003	0.077	28.027	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	44	ALA	0	0.154	-0.099	25.609	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	44	ALA	0	-0.085	0.112	26.587	0.003	0.003	0.000	0.000	0.000	0.000
70	A	45	GLN	0	-0.017	-0.131	24.855	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	45	GLN	0	-0.076	0.097	27.673	0.003	0.003	0.000	0.000	0.000	0.000
72	A	46	LEU	0	0.092	-0.111	24.708	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	46	LEU	0	-0.066	0.127	24.932	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	47	ARG	0	0.078	-0.127	21.620	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	47	ARG	1	0.811	1.067	21.588	0.375	0.375	0.000	0.000	0.000	0.000
76	A	48	ARG	0	0.077	-0.077	20.143	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	48	ARG	1	0.880	1.061	21.353	0.235	0.235	0.000	0.000	0.000	0.000
78	A	49	ALA	0	0.108	-0.126	20.025	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	49	ALA	0	-0.052	0.152	22.809	0.005	0.005	0.000	0.000	0.000	0.000
80	A	50	ALA	0	0.097	-0.117	19.266	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	50	ALA	0	-0.053	0.118	19.041	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	51	VAL	0	0.035	-0.115	15.806	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	51	VAL	0	-0.054	0.124	15.023	0.000	0.000	0.000	0.000	0.000	0.000
84	A	52	SER	0	0.034	-0.076	14.868	-0.111	-0.111	0.000	0.000	0.000	0.000
85	A	52	SER	0	-0.026	0.072	18.237	0.014	0.014	0.000	0.000	0.000	0.000
86	A	53	ILE	0	0.058	-0.079	15.533	0.020	0.020	0.000	0.000	0.000	0.000
87	A	53	ILE	0	-0.062	0.097	15.381	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	54	PRO	0	0.009	-0.097	10.937	0.004	0.004	0.000	0.000	0.000	0.000
89	A	55	SER	0	0.009	-0.016	10.649	-0.180	-0.180	0.000	0.000	0.000	0.000
90	A	55	SER	0	-0.050	0.064	13.031	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	56	ASN	0	0.114	-0.056	11.253	0.021	0.021	0.000	0.000	0.000	0.000
92	A	56	ASN	0	-0.138	0.072	14.868	0.071	0.071	0.000	0.000	0.000	0.000
93	A	57	ILE	0	0.127	-0.089	11.566	0.198	0.198	0.000	0.000	0.000	0.000
94	A	57	ILE	0	-0.093	0.077	9.645	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	58	ALA	0	0.073	-0.149	7.467	0.212	0.212	0.000	0.000	0.000	0.000
96	A	58	ALA	0	-0.091	0.118	6.976	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	59	GLU	0	0.050	-0.169	7.426	0.298	0.298	0.000	0.000	0.000	0.000
98	A	59	GLU	-1	-0.995	-0.802	10.665	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	60	GLY	0	0.001	-0.100	9.981	0.247	0.247	0.000	0.000	0.000	0.000
100	A	61	ALA	0	-0.005	-0.020	7.634	0.270	0.270	0.000	0.000	0.000	0.000
101	A	61	ALA	0	-0.055	0.109	6.849	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	62	ALA	0	0.106	-0.137	6.867	0.757	0.757	0.000	0.000	0.000	0.000
103	A	62	ALA	0	-0.014	0.164	7.126	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	63	ARG	0	0.001	-0.143	7.830	0.191	0.191	0.000	0.000	0.000	0.000
105	A	63	ARG	1	0.847	1.083	11.444	-0.378	-0.378	0.000	0.000	0.000	0.000
106	A	64	ARG	0	-0.089	-0.141	9.968	-0.171	-0.171	0.000	0.000	0.000	0.000
107	A	64	ARG	1	0.822	1.043	7.289	-1.581	-1.581	0.000	0.000	0.000	0.000
108	A	65	SER	0	0.136	-0.036	11.129	0.017	0.017	0.000	0.000	0.000	0.000
109	A	65	SER	0	-0.086	0.025	14.594	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	66	THR	0	-0.028	-0.079	14.845	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	66	THR	0	-0.017	0.076	17.466	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	67	PRO	0	0.125	-0.069	17.065	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	68	ASP	0	0.056	0.003	17.156	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	68	ASP	-1	-0.890	-0.813	15.557	0.307	0.307	0.000	0.000	0.000	0.000
115	A	69	TYR	0	0.217	-0.090	13.771	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	69	TYR	0	-0.106	0.118	10.797	0.050	0.050	0.000	0.000	0.000	0.000
117	A	70	SER	0	0.002	-0.124	14.564	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	70	SER	0	-0.048	0.081	18.167	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	71	ARG	0	0.081	-0.068	17.603	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	71	ARG	1	0.887	1.072	18.126	-0.065	-0.065	0.000	0.000	0.000	0.000
121	A	72	PHE	0	0.037	-0.131	14.502	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	72	PHE	0	-0.066	0.135	13.893	0.015	0.015	0.000	0.000	0.000	0.000
123	A	73	LEU	0	0.133	-0.089	15.811	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	73	LEU	0	-0.090	0.101	12.901	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	74	SER	0	0.088	-0.055	16.396	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	74	SER	0	-0.084	0.040	20.652	0.002	0.002	0.000	0.000	0.000	0.000
127	A	75	ILE	0	0.068	-0.078	18.955	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	75	ILE	0	-0.073	0.094	17.956	0.008	0.008	0.000	0.000	0.000	0.000
129	A	76	ALA	0	0.145	-0.087	16.514	0.000	0.000	0.000	0.000	0.000	0.000
130	A	76	ALA	0	-0.074	0.112	15.742	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	77	ARG	0	0.026	-0.138	17.825	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	77	ARG	1	0.870	1.089	20.351	0.163	0.163	0.000	0.000	0.000	0.000
133	A	78	GLY	0	-0.011	-0.108	20.733	0.006	0.006	0.000	0.000	0.000	0.000
134	A	79	SER	0	0.075	0.027	20.292	0.021	0.021	0.000	0.000	0.000	0.000
135	A	79	SER	0	-0.021	0.113	19.481	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	80	LEU	0	0.122	-0.091	20.968	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	80	LEU	0	-0.114	0.101	20.018	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	81	SER	0	0.042	-0.086	21.860	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	81	SER	0	-0.064	0.070	24.880	0.011	0.011	0.000	0.000	0.000	0.000
140	A	82	GLU	0	0.090	-0.082	24.827	0.015	0.015	0.000	0.000	0.000	0.000
141	A	82	GLU	-1	-1.019	-0.849	24.132	-0.237	-0.237	0.000	0.000	0.000	0.000
142	A	83	LEU	0	0.134	-0.126	23.306	0.017	0.017	0.000	0.000	0.000	0.000
143	A	83	LEU	0	-0.124	0.108	21.573	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	84	ASP	0	0.049	-0.116	24.675	0.001	0.001	0.000	0.000	0.000	0.000
145	A	84	ASP	-1	-0.954	-0.833	25.949	-0.221	-0.221	0.000	0.000	0.000	0.000
146	A	85	THR	0	0.016	-0.077	26.897	0.007	0.007	0.000	0.000	0.000	0.000
147	A	85	THR	0	-0.045	0.059	29.305	0.008	0.008	0.000	0.000	0.000	0.000
148	A	86	GLN	0	0.040	-0.124	28.201	0.017	0.017	0.000	0.000	0.000	0.000
149	A	86	GLN	0	-0.053	0.098	26.494	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	87	VAL	0	0.102	-0.092	27.990	0.007	0.007	0.000	0.000	0.000	0.000
151	A	87	VAL	0	-0.044	0.112	25.892	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	88	GLN	0	0.080	-0.107	28.977	0.003	0.003	0.000	0.000	0.000	0.000
153	A	88	GLN	0	-0.165	0.066	30.904	0.014	0.014	0.000	0.000	0.000	0.000
154	A	89	ILE	0	0.052	-0.082	32.184	0.011	0.011	0.000	0.000	0.000	0.000
155	A	89	ILE	0	-0.090	0.079	32.139	0.001	0.001	0.000	0.000	0.000	0.000
156	A	90	ALA	0	0.130	-0.077	31.481	0.015	0.015	0.000	0.000	0.000	0.000
157	A	90	ALA	0	-0.070	0.093	30.838	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	91	ALA	0	0.058	-0.102	32.874	0.005	0.005	0.000	0.000	0.000	0.000
159	A	91	ALA	0	-0.073	0.103	33.212	0.000	0.000	0.000	0.000	0.000	0.000
160	A	92	ARG	0	0.001	-0.123	34.565	0.006	0.006	0.000	0.000	0.000	0.000
161	A	92	ARG	1	0.845	1.036	36.658	0.131	0.131	0.000	0.000	0.000	0.000
162	A	93	LEU	0	-0.027	-0.117	36.461	0.010	0.010	0.000	0.000	0.000	0.000
163	A	93	LEU	0	-0.065	0.109	35.337	0.000	0.000	0.000	0.000	0.000	0.000
164	A	94	GLY	0	0.019	-0.095	37.463	0.004	0.004	0.000	0.000	0.000	0.000
165	A	95	TYR	0	0.015	-0.010	34.249	0.003	0.003	0.000	0.000	0.000	0.000
166	A	95	TYR	0	-0.053	0.085	33.613	0.001	0.001	0.000	0.000	0.000	0.000
167	A	96	SER	0	0.017	-0.072	32.385	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	96	SER	0	-0.018	0.070	31.786	0.002	0.002	0.000	0.000	0.000	0.000
169	A	97	ARG	0	0.117	-0.072	33.571	0.011	0.011	0.000	0.000	0.000	0.000
170	A	97	ARG	1	0.866	1.091	32.568	0.224	0.224	0.000	0.000	0.000	0.000
171	A	98	SER	0	0.133	-0.041	33.425	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	98	SER	0	-0.050	0.045	36.324	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	99	GLU	0	0.035	-0.122	33.096	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	99	GLU	-1	-0.940	-0.821	32.891	-0.206	-0.206	0.000	0.000	0.000	0.000
175	A	100	ASP	0	0.106	-0.109	29.548	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	100	ASP	-1	-0.979	-0.834	29.383	-0.261	-0.261	0.000	0.000	0.000	0.000
177	A	101	ASP	0	0.084	-0.119	28.759	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	101	ASP	-1	-0.994	-0.850	31.351	-0.207	-0.207	0.000	0.000	0.000	0.000
179	A	102	GLN	0	0.046	-0.118	29.532	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	102	GLN	0	-0.132	0.066	31.623	0.006	0.006	0.000	0.000	0.000	0.000
181	A	103	SER	0	-0.030	-0.130	27.323	0.000	0.000	0.000	0.000	0.000	0.000
182	A	103	SER	0	-0.024	0.078	26.390	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	104	VAL	0	0.072	-0.068	24.642	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	104	VAL	0	-0.051	0.113	24.238	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	105	ARG	0	0.134	-0.088	24.816	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	105	ARG	1	0.894	1.083	28.917	0.201	0.201	0.000	0.000	0.000	0.000
187	A	106	ARG	0	0.085	-0.065	26.260	0.000	0.000	0.000	0.000	0.000	0.000
188	A	106	ARG	1	0.878	1.053	26.463	0.249	0.249	0.000	0.000	0.000	0.000
189	A	107	GLN	0	0.111	-0.099	22.283	0.009	0.009	0.000	0.000	0.000	0.000
190	A	107	GLN	0	-0.083	0.123	18.323	0.035	0.035	0.000	0.000	0.000	0.000
191	A	108	VAL	0	0.012	-0.141	21.330	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	108	VAL	0	-0.053	0.122	22.997	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	109	ASP	0	0.141	-0.106	22.641	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	109	ASP	-1	-0.997	-0.840	25.847	-0.231	-0.231	0.000	0.000	0.000	0.000
195	A	110	LEU	0	0.059	-0.145	21.532	0.026	0.026	0.000	0.000	0.000	0.000
196	A	110	LEU	0	-0.104	0.128	19.644	0.003	0.003	0.000	0.000	0.000	0.000
197	A	111	VAL	0	0.038	-0.100	18.311	0.001	0.001	0.000	0.000	0.000	0.000
198	A	111	VAL	0	-0.044	0.099	17.021	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	112	PHE	0	0.112	-0.093	18.994	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	112	PHE	0	-0.079	0.097	23.139	0.015	0.015	0.000	0.000	0.000	0.000
201	A	113	ALA	0	0.064	-0.134	21.500	0.027	0.027	0.000	0.000	0.000	0.000
202	A	113	ALA	0	-0.057	0.136	22.134	0.002	0.002	0.000	0.000	0.000	0.000
203	A	114	LYS	0	0.012	-0.153	17.533	0.059	0.059	0.000	0.000	0.000	0.000
204	A	114	LYS	1	0.741	1.038	16.639	0.467	0.467	0.000	0.000	0.000	0.000
205	A	115	LEU	0	0.115	-0.097	16.885	0.008	0.008	0.000	0.000	0.000	0.000
206	A	115	LEU	0	-0.095	0.121	15.793	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	116	THR	0	0.007	-0.100	17.895	0.038	0.038	0.000	0.000	0.000	0.000
208	A	116	THR	0	-0.071	0.066	22.090	0.018	0.018	0.000	0.000	0.000	0.000
209	A	117	ALA	0	0.068	-0.123	20.347	0.051	0.051	0.000	0.000	0.000	0.000
210	A	117	ALA	0	-0.034	0.146	19.499	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	118	LEU	0	0.072	-0.109	15.820	0.059	0.059	0.000	0.000	0.000	0.000
212	A	118	LEU	0	-0.085	0.115	12.776	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	119	MET	0	0.077	-0.126	17.074	0.065	0.065	0.000	0.000	0.000	0.000
214	A	119	MET	0	-0.120	0.104	17.994	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	120	ASN	0	0.077	-0.103	18.817	0.047	0.047	0.000	0.000	0.000	0.000
216	A	120	ASN	0	-0.116	0.061	22.037	0.006	0.006	0.000	0.000	0.000	0.000
217	A	121	ALA	0	0.064	-0.139	18.962	0.025	0.025	0.000	0.000	0.000	0.000
218	A	121	ALA	0	-0.053	0.143	18.018	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	122	LEU	0	0.061	-0.114	17.369	0.044	0.044	0.000	0.000	0.000	0.000
220	A	122	LEU	0	-0.092	0.124	14.192	0.004	0.004	0.000	0.000	0.000	0.000
221	A	123	ARG	0	0.044	-0.117	18.285	0.046	0.046	0.000	0.000	0.000	0.000
222	A	123	ARG	1	0.859	1.062	21.553	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	124	ARG	0	0.056	-0.108	21.829	0.010	0.010	0.000	0.000	0.000	0.000
224	A	124	ARG	1	0.889	1.081	22.102	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	125	ARG	0	-0.067	-0.090	19.066	0.017	0.017	0.000	0.000	0.000	0.000
226	A	125	ARG	1	0.954	0.994	20.434	-0.228	-0.228	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)