FMO DATABASE

FMODB ID: YN5L2

Calculation Name: 4PTA-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4PTA

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptAll
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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1089895.256085
FMO2-HF: Nuclear repulsion	1038749.956578
FMO2-HF: Total energy	-51145.299507
FMO2-MP2: Total energy	-51297.653069

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(D:4:GLN)

Summations of interaction energy for fragment #1(D:4:GLN)

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.
-1.2	0.414	-0.005	-0.776	-0.833	0.002

Interaction energy analysis for fragmet #1(D:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.141 / q_NPA : 0.029

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	D	5	PHE	0	-0.089	0.093	4.239	-0.486	-0.084	0.003	-0.164	-0.241	0.000
5	D	6	PHE	0	0.086	-0.090	3.857	-0.583	0.629	-0.008	-0.612	-0.592	0.002
6	D	6	PHE	0	-0.075	0.110	6.377	-0.135	-0.135	0.000	0.000	0.000	0.000
7	D	7	THR	0	0.051	-0.067	6.254	0.195	0.195	0.000	0.000	0.000	0.000
8	D	7	THR	0	-0.011	0.070	5.594	-0.067	-0.067	0.000	0.000	0.000	0.000
9	D	8	VAL	0	0.128	-0.064	7.951	-0.138	-0.138	0.000	0.000	0.000	0.000
10	D	8	VAL	0	-0.058	0.096	12.174	0.003	0.003	0.000	0.000	0.000	0.000
11	D	9	GLU	0	0.108	-0.123	10.944	-0.087	-0.087	0.000	0.000	0.000	0.000
12	D	9	GLU	-1	-0.973	-0.818	10.486	0.485	0.485	0.000	0.000	0.000	0.000
13	D	10	GLU	0	0.076	-0.108	8.513	-0.016	-0.016	0.000	0.000	0.000	0.000
14	D	10	GLU	-1	-0.902	-0.792	7.461	0.273	0.273	0.000	0.000	0.000	0.000
15	D	11	ASN	0	0.149	-0.042	9.986	-0.043	-0.043	0.000	0.000	0.000	0.000
16	D	11	ASN	0	-0.135	0.068	10.982	0.028	0.028	0.000	0.000	0.000	0.000
17	D	12	TYR	0	0.035	-0.102	12.032	-0.036	-0.036	0.000	0.000	0.000	0.000
18	D	12	TYR	0	-0.124	0.056	14.904	-0.006	-0.006	0.000	0.000	0.000	0.000
19	D	13	LYS	0	0.101	-0.081	13.402	-0.010	-0.010	0.000	0.000	0.000	0.000
20	D	13	LYS	1	0.711	0.969	10.199	-0.299	-0.299	0.000	0.000	0.000	0.000
21	D	14	GLU	0	-0.008	-0.132	13.482	0.017	0.017	0.000	0.000	0.000	0.000
22	D	14	GLU	-1	-0.952	-0.833	10.325	-0.334	-0.334	0.000	0.000	0.000	0.000
23	D	15	ARG	0	0.082	-0.091	14.621	-0.033	-0.033	0.000	0.000	0.000	0.000
24	D	15	ARG	1	0.752	0.995	15.601	0.066	0.066	0.000	0.000	0.000	0.000
25	D	16	PHE	0	0.038	-0.115	18.280	0.022	0.022	0.000	0.000	0.000	0.000
26	D	16	PHE	0	-0.055	0.107	16.210	0.000	0.000	0.000	0.000	0.000	0.000
27	D	17	TYR	0	0.121	-0.081	21.283	-0.014	-0.014	0.000	0.000	0.000	0.000
28	D	17	TYR	0	-0.103	0.099	25.729	0.004	0.004	0.000	0.000	0.000	0.000
29	D	18	GLN	0	0.066	-0.101	24.961	0.005	0.005	0.000	0.000	0.000	0.000
30	D	18	GLN	0	-0.060	0.113	22.044	0.003	0.003	0.000	0.000	0.000	0.000
31	D	19	LEU	0	0.119	-0.116	25.848	0.000	0.000	0.000	0.000	0.000	0.000
32	D	19	LEU	0	-0.057	0.131	27.886	0.001	0.001	0.000	0.000	0.000	0.000
33	D	20	PRO	0	-0.054	-0.118	28.386	-0.006	-0.006	0.000	0.000	0.000	0.000
34	D	21	LYS	0	0.098	-0.004	29.765	0.007	0.007	0.000	0.000	0.000	0.000
35	D	21	LYS	1	0.779	1.007	25.506	0.082	0.082	0.000	0.000	0.000	0.000
36	D	22	VAL	0	0.129	-0.064	30.911	0.004	0.004	0.000	0.000	0.000	0.000
37	D	22	VAL	0	-0.077	0.116	33.794	0.000	0.000	0.000	0.000	0.000	0.000
38	D	23	PHE	0	-0.017	-0.132	33.848	0.002	0.002	0.000	0.000	0.000	0.000
39	D	23	PHE	0	-0.036	0.083	33.615	0.000	0.000	0.000	0.000	0.000	0.000
40	D	24	PHE	0	0.074	-0.080	34.173	0.004	0.004	0.000	0.000	0.000	0.000
41	D	24	PHE	0	-0.095	0.083	31.241	0.001	0.001	0.000	0.000	0.000	0.000
42	D	25	THR	0	0.011	-0.126	35.465	0.002	0.002	0.000	0.000	0.000	0.000
43	D	25	THR	0	-0.037	0.073	34.715	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	26	ASN	0	0.173	-0.033	37.518	0.002	0.002	0.000	0.000	0.000	0.000
45	D	26	ASN	0	-0.102	0.064	39.190	0.002	0.002	0.000	0.000	0.000	0.000
46	D	27	PRO	0	-0.025	-0.132	40.167	0.002	0.002	0.000	0.000	0.000	0.000
47	D	28	ASN	0	0.101	0.035	43.303	0.002	0.002	0.000	0.000	0.000	0.000
48	D	28	ASN	0	-0.119	0.047	42.857	0.001	0.001	0.000	0.000	0.000	0.000
49	D	29	TYR	0	0.033	-0.082	38.936	0.002	0.002	0.000	0.000	0.000	0.000
50	D	29	TYR	0	-0.102	0.074	38.135	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	30	LYS	0	0.148	-0.068	38.931	0.001	0.001	0.000	0.000	0.000	0.000
52	D	30	LYS	1	0.732	1.015	38.543	0.026	0.026	0.000	0.000	0.000	0.000
53	D	31	ASP	0	0.080	-0.117	39.969	0.002	0.002	0.000	0.000	0.000	0.000
54	D	31	ASP	-1	-0.987	-0.832	43.971	-0.011	-0.011	0.000	0.000	0.000	0.000
55	D	32	LEU	0	0.079	-0.092	39.830	0.003	0.003	0.000	0.000	0.000	0.000
56	D	32	LEU	0	-0.097	0.101	38.613	0.000	0.000	0.000	0.000	0.000	0.000
57	D	33	SER	0	0.076	-0.047	39.449	0.000	0.000	0.000	0.000	0.000	0.000
58	D	33	SER	0	-0.104	0.020	40.401	0.001	0.001	0.000	0.000	0.000	0.000
59	D	34	ASN	0	0.144	-0.076	35.520	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	34	ASN	0	-0.099	0.072	34.497	-0.002	-0.002	0.000	0.000	0.000	0.000
61	D	35	ASP	0	0.078	-0.076	34.917	-0.001	-0.001	0.000	0.000	0.000	0.000
62	D	35	ASP	-1	-0.887	-0.810	37.572	0.006	0.006	0.000	0.000	0.000	0.000
63	D	36	ALA	0	0.120	-0.081	35.997	0.000	0.000	0.000	0.000	0.000	0.000
64	D	36	ALA	0	-0.037	0.137	39.099	0.000	0.000	0.000	0.000	0.000	0.000
65	D	37	LYS	0	0.072	-0.099	34.782	-0.003	-0.003	0.000	0.000	0.000	0.000
66	D	37	LYS	1	0.684	0.987	33.840	0.016	0.016	0.000	0.000	0.000	0.000
67	D	38	ILE	0	0.099	-0.088	31.386	-0.006	-0.006	0.000	0.000	0.000	0.000
68	D	38	ILE	0	-0.076	0.096	30.072	0.001	0.001	0.000	0.000	0.000	0.000
69	D	39	ALA	0	0.099	-0.102	31.581	-0.003	-0.003	0.000	0.000	0.000	0.000
70	D	39	ALA	0	-0.052	0.092	35.519	0.001	0.001	0.000	0.000	0.000	0.000
71	D	40	TYR	0	0.107	-0.085	33.498	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	40	TYR	0	-0.142	0.044	32.457	-0.002	-0.002	0.000	0.000	0.000	0.000
73	D	41	ALA	0	0.111	-0.098	29.517	-0.005	-0.005	0.000	0.000	0.000	0.000
74	D	41	ALA	0	-0.086	0.105	28.457	0.000	0.000	0.000	0.000	0.000	0.000
75	D	42	ILE	0	0.043	-0.114	28.759	-0.008	-0.008	0.000	0.000	0.000	0.000
76	D	42	ILE	0	-0.111	0.101	28.793	0.000	0.000	0.000	0.000	0.000	0.000
77	D	43	LEU	0	0.067	-0.118	29.840	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	43	LEU	0	-0.090	0.095	33.520	0.001	0.001	0.000	0.000	0.000	0.000
79	D	44	ARG	0	0.167	-0.076	30.579	-0.002	-0.002	0.000	0.000	0.000	0.000
80	D	44	ARG	1	0.795	1.040	26.390	0.075	0.075	0.000	0.000	0.000	0.000
81	D	45	ASP	0	0.008	-0.120	26.785	-0.009	-0.009	0.000	0.000	0.000	0.000
82	D	45	ASP	-1	-0.964	-0.853	24.689	-0.052	-0.052	0.000	0.000	0.000	0.000
83	D	46	ARG	0	0.036	-0.108	27.557	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	46	ARG	1	0.832	1.032	29.114	0.020	0.020	0.000	0.000	0.000	0.000
85	D	47	LEU	0	0.082	-0.093	30.081	0.003	0.003	0.000	0.000	0.000	0.000
86	D	47	LEU	0	-0.059	0.107	30.096	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	48	GLN	0	0.139	-0.087	27.192	0.001	0.001	0.000	0.000	0.000	0.000
88	D	48	GLN	0	-0.060	0.120	24.867	0.004	0.004	0.000	0.000	0.000	0.000
89	D	49	LEU	0	0.012	-0.120	28.728	-0.004	-0.004	0.000	0.000	0.000	0.000
90	D	49	LEU	0	-0.064	0.091	27.470	0.002	0.002	0.000	0.000	0.000	0.000
91	D	50	SER	0	0.015	-0.097	30.383	0.003	0.003	0.000	0.000	0.000	0.000
92	D	50	SER	0	-0.026	0.060	33.613	0.001	0.001	0.000	0.000	0.000	0.000
93	D	51	ILE	0	0.110	-0.077	31.927	0.005	0.005	0.000	0.000	0.000	0.000
94	D	51	ILE	0	-0.089	0.102	30.163	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	52	LYS	0	0.112	-0.055	30.741	0.001	0.001	0.000	0.000	0.000	0.000
96	D	52	LYS	1	0.777	1.026	29.679	0.036	0.036	0.000	0.000	0.000	0.000
97	D	53	ASN	0	-0.015	-0.112	32.078	0.002	0.002	0.000	0.000	0.000	0.000
98	D	53	ASN	0	-0.091	0.064	34.170	0.000	0.000	0.000	0.000	0.000	0.000
99	D	54	ASN	0	0.172	-0.041	35.334	0.004	0.004	0.000	0.000	0.000	0.000
100	D	54	ASN	0	-0.147	0.049	37.607	-0.002	-0.002	0.000	0.000	0.000	0.000
101	D	55	TRP	0	0.043	-0.074	36.656	0.002	0.002	0.000	0.000	0.000	0.000
102	D	55	TRP	0	-0.137	0.053	36.430	0.001	0.001	0.000	0.000	0.000	0.000
103	D	56	ILE	0	0.140	-0.100	37.685	0.000	0.000	0.000	0.000	0.000	0.000
104	D	56	ILE	0	-0.073	0.105	35.183	-0.001	-0.001	0.000	0.000	0.000	0.000
105	D	57	ASP	0	0.042	-0.061	39.270	0.002	0.002	0.000	0.000	0.000	0.000
106	D	57	ASP	-1	-0.829	-0.782	43.205	-0.039	-0.039	0.000	0.000	0.000	0.000
107	D	58	THR	0	0.045	-0.086	42.362	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	58	THR	0	-0.024	0.049	46.699	0.001	0.001	0.000	0.000	0.000	0.000
109	D	59	GLU	0	0.046	-0.111	43.715	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	59	GLU	-1	-0.980	-0.836	43.755	-0.040	-0.040	0.000	0.000	0.000	0.000
111	D	60	GLY	0	-0.025	-0.106	39.599	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	61	ASN	0	0.006	-0.013	38.162	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	61	ASN	0	-0.137	0.038	40.754	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	62	ILE	0	0.130	-0.071	35.762	0.003	0.003	0.000	0.000	0.000	0.000
115	D	62	ILE	0	-0.090	0.094	33.036	0.000	0.000	0.000	0.000	0.000	0.000
116	D	63	TYR	0	0.051	-0.072	37.291	0.000	0.000	0.000	0.000	0.000	0.000
117	D	63	TYR	0	-0.119	0.072	40.220	0.002	0.002	0.000	0.000	0.000	0.000
118	D	64	PHE	0	0.082	-0.097	37.121	-0.003	-0.003	0.000	0.000	0.000	0.000
119	D	64	PHE	0	-0.106	0.083	33.226	0.002	0.002	0.000	0.000	0.000	0.000
120	D	65	ILE	0	0.086	-0.076	38.426	0.001	0.001	0.000	0.000	0.000	0.000
121	D	65	ILE	0	-0.082	0.105	40.321	0.000	0.000	0.000	0.000	0.000	0.000
122	D	66	TYR	0	0.096	-0.103	38.706	0.002	0.002	0.000	0.000	0.000	0.000
123	D	66	TYR	0	-0.044	0.114	33.435	0.001	0.001	0.000	0.000	0.000	0.000
124	D	67	THR	0	0.023	-0.061	39.860	-0.001	-0.001	0.000	0.000	0.000	0.000
125	D	67	THR	0	-0.131	-0.028	41.830	0.001	0.001	0.000	0.000	0.000	0.000
126	D	68	VAL	0	0.118	-0.077	41.187	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	68	VAL	0	-0.107	0.073	43.925	0.000	0.000	0.000	0.000	0.000	0.000
128	D	69	ALA	0	0.208	-0.055	41.210	0.000	0.000	0.000	0.000	0.000	0.000
129	D	69	ALA	0	-0.069	0.102	41.151	0.000	0.000	0.000	0.000	0.000	0.000
130	D	70	ASP	0	0.012	-0.101	37.653	0.003	0.003	0.000	0.000	0.000	0.000
131	D	70	ASP	-1	-0.848	-0.795	37.526	-0.005	-0.005	0.000	0.000	0.000	0.000
132	D	71	LEU	0	0.104	-0.064	36.460	0.000	0.000	0.000	0.000	0.000	0.000
133	D	71	LEU	0	-0.076	0.079	37.175	0.000	0.000	0.000	0.000	0.000	0.000
134	D	72	GLU	0	0.083	-0.095	36.968	-0.001	-0.001	0.000	0.000	0.000	0.000
135	D	72	GLU	-1	-0.879	-0.804	39.518	0.009	0.009	0.000	0.000	0.000	0.000
136	D	73	VAL	0	0.058	-0.091	35.299	0.002	0.002	0.000	0.000	0.000	0.000
137	D	73	VAL	0	-0.082	0.105	33.280	0.000	0.000	0.000	0.000	0.000	0.000
138	D	74	ILE	0	0.048	-0.089	32.389	0.004	0.004	0.000	0.000	0.000	0.000
139	D	74	ILE	0	-0.111	0.065	32.028	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	75	LEU	0	0.066	-0.089	32.086	-0.001	-0.001	0.000	0.000	0.000	0.000
141	D	75	LEU	0	-0.101	0.068	33.539	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	76	ASN	0	0.135	-0.034	33.129	0.000	0.000	0.000	0.000	0.000	0.000
143	D	76	ASN	0	-0.124	0.063	32.356	0.002	0.002	0.000	0.000	0.000	0.000
144	D	77	CYS	0	0.006	-0.138	34.445	0.004	0.004	0.000	0.000	0.000	0.000
145	D	77	CYS	0	-0.159	0.091	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	78	GLY	0	0.113	-0.060	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	79	ASN	0	0.089	0.006	41.600	-0.002	-0.002	0.000	0.000	0.000	0.000
148	D	79	ASN	0	-0.108	0.055	44.539	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	80	LYS	0	0.060	-0.097	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
150	D	80	LYS	1	0.908	1.084	45.412	-0.005	-0.005	0.000	0.000	0.000	0.000
151	D	81	LYS	0	0.106	-0.080	41.195	-0.002	-0.002	0.000	0.000	0.000	0.000
152	D	81	LYS	1	0.796	1.011	37.829	-0.009	-0.009	0.000	0.000	0.000	0.000
153	D	82	ILE	0	0.086	-0.097	40.795	-0.002	-0.002	0.000	0.000	0.000	0.000
154	D	82	ILE	0	-0.074	0.105	39.629	0.000	0.000	0.000	0.000	0.000	0.000
155	D	83	THR	0	0.062	-0.072	41.656	-0.003	-0.003	0.000	0.000	0.000	0.000
156	D	83	THR	0	-0.112	0.009	46.002	0.000	0.000	0.000	0.000	0.000	0.000
157	D	84	LYS	0	0.077	-0.066	44.269	-0.002	-0.002	0.000	0.000	0.000	0.000
158	D	84	LYS	1	0.725	0.983	41.202	0.000	0.000	0.000	0.000	0.000	0.000
159	D	85	ILE	0	0.084	-0.078	40.005	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	85	ILE	0	-0.086	0.082	37.483	0.000	0.000	0.000	0.000	0.000	0.000
161	D	86	LYS	0	0.064	-0.087	41.218	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	86	LYS	1	0.774	1.003	42.232	0.011	0.011	0.000	0.000	0.000	0.000
163	D	87	LYS	0	0.160	-0.026	42.874	-0.002	-0.002	0.000	0.000	0.000	0.000
164	D	87	LYS	1	0.857	1.033	46.594	0.006	0.006	0.000	0.000	0.000	0.000
165	D	88	GLU	0	0.049	-0.095	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	88	GLU	-1	-0.835	-0.777	41.847	-0.008	-0.008	0.000	0.000	0.000	0.000
167	D	89	LEU	0	0.137	-0.049	40.436	-0.001	-0.001	0.000	0.000	0.000	0.000
168	D	89	LEU	0	-0.114	0.065	37.523	0.000	0.000	0.000	0.000	0.000	0.000
169	D	90	GLU	0	0.081	-0.099	41.583	-0.003	-0.003	0.000	0.000	0.000	0.000
170	D	90	GLU	-1	-0.933	-0.825	43.834	-0.015	-0.015	0.000	0.000	0.000	0.000
171	D	91	ASN	0	0.009	-0.075	44.727	-0.001	-0.001	0.000	0.000	0.000	0.000
172	D	91	ASN	0	-0.099	0.059	46.305	0.001	0.001	0.000	0.000	0.000	0.000
173	D	92	VAL	0	-0.009	-0.100	43.394	0.001	0.001	0.000	0.000	0.000	0.000
174	D	92	VAL	0	-0.078	0.085	41.506	0.000	0.000	0.000	0.000	0.000	0.000
175	D	93	ASP	0	0.149	-0.085	42.842	-0.002	-0.002	0.000	0.000	0.000	0.000
176	D	93	ASP	-1	-1.012	-0.844	43.990	-0.027	-0.027	0.000	0.000	0.000	0.000
177	D	94	LEU	0	0.099	-0.122	39.288	-0.003	-0.003	0.000	0.000	0.000	0.000
178	D	94	LEU	0	-0.106	0.092	37.548	0.000	0.000	0.000	0.000	0.000	0.000
179	D	95	LEU	0	0.100	-0.104	38.872	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	95	LEU	0	-0.103	0.069	39.806	0.001	0.001	0.000	0.000	0.000	0.000
181	D	96	ILE	0	0.068	-0.095	41.259	0.002	0.002	0.000	0.000	0.000	0.000
182	D	96	ILE	0	-0.068	0.114	43.843	0.000	0.000	0.000	0.000	0.000	0.000
183	D	97	GLN	0	0.083	-0.087	43.885	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	97	GLN	0	-0.094	0.073	44.424	0.002	0.002	0.000	0.000	0.000	0.000
185	D	98	LYS	0	0.080	-0.080	45.478	0.002	0.002	0.000	0.000	0.000	0.000
186	D	98	LYS	1	0.866	1.064	44.399	0.032	0.032	0.000	0.000	0.000	0.000
187	D	99	ARG	0	0.132	-0.022	47.415	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	99	ARG	1	0.782	1.004	49.844	0.013	0.013	0.000	0.000	0.000	0.000
189	D	100	GLN	0	0.041	-0.135	48.945	0.002	0.002	0.000	0.000	0.000	0.000
190	D	100	GLN	0	-0.049	0.121	48.163	0.001	0.001	0.000	0.000	0.000	0.000
191	D	101	GLY	0	0.046	-0.072	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	102	LEU	0	0.015	-0.030	49.665	0.001	0.001	0.000	0.000	0.000	0.000
193	D	102	LEU	0	-0.071	0.088	50.744	0.000	0.000	0.000	0.000	0.000	0.000
194	D	103	ASN	0	0.144	-0.049	49.348	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	103	ASN	0	-0.068	0.063	50.957	0.000	0.000	0.000	0.000	0.000	0.000
196	D	104	LYS	0	0.098	-0.039	46.916	0.000	0.000	0.000	0.000	0.000	0.000
197	D	104	LYS	1	0.835	1.033	45.137	0.003	0.003	0.000	0.000	0.000	0.000
198	D	105	PRO	0	0.009	-0.122	45.618	0.000	0.000	0.000	0.000	0.000	0.000
199	D	106	ASN	0	0.194	0.070	45.371	-0.001	-0.001	0.000	0.000	0.000	0.000
200	D	106	ASN	0	-0.167	0.044	45.273	-0.001	-0.001	0.000	0.000	0.000	0.000
201	D	107	LEU	0	0.054	-0.082	43.126	0.001	0.001	0.000	0.000	0.000	0.000
202	D	107	LEU	0	-0.054	0.108	42.847	0.000	0.000	0.000	0.000	0.000	0.000
203	D	108	LEU	0	0.079	-0.103	41.019	0.000	0.000	0.000	0.000	0.000	0.000
204	D	108	LEU	0	-0.125	0.072	40.029	0.001	0.001	0.000	0.000	0.000	0.000
205	D	109	TYR	0	0.094	-0.095	39.812	-0.002	-0.002	0.000	0.000	0.000	0.000
206	D	109	TYR	0	-0.152	0.030	40.913	0.001	0.001	0.000	0.000	0.000	0.000
207	D	110	LEU	0	0.100	-0.076	36.476	0.003	0.003	0.000	0.000	0.000	0.000
208	D	110	LEU	0	-0.064	0.096	34.040	0.000	0.000	0.000	0.000	0.000	0.000
209	D	111	LEU	0	0.011	-0.136	37.997	-0.003	-0.003	0.000	0.000	0.000	0.000
210	D	111	LEU	0	-0.028	0.162	39.894	0.000	0.000	0.000	0.000	0.000	0.000
211	D	112	LYS	0	0.101	-0.063	35.486	0.001	0.001	0.000	0.000	0.000	0.000
212	D	112	LYS	1	0.883	1.062	34.548	0.066	0.066	0.000	0.000	0.000	0.000
213	D	113	PRO	0	-0.004	-0.102	34.613	0.001	0.001	0.000	0.000	0.000	0.000
214	D	114	ALA	0	0.133	0.009	37.499	-0.005	-0.005	0.000	0.000	0.000	0.000
215	D	114	ALA	0	-0.059	0.119	41.340	0.001	0.001	0.000	0.000	0.000	0.000
216	D	115	ILE	0	0.030	-0.129	37.831	0.001	0.001	0.000	0.000	0.000	0.000
217	D	115	ILE	0	-0.063	0.115	34.929	0.000	0.000	0.000	0.000	0.000	0.000
218	D	116	THR	0	-0.013	-0.096	38.957	0.000	0.000	0.000	0.000	0.000	0.000
219	D	116	THR	0	-0.051	0.036	41.260	0.001	0.001	0.000	0.000	0.000	0.000
220	D	117	LYS	0	0.124	-0.051	39.807	-0.002	-0.002	0.000	0.000	0.000	0.000
221	D	117	LYS	1	0.918	1.055	42.282	0.044	0.044	0.000	0.000	0.000	0.000
222	D	118	ASN	0	0.070	-0.078	40.711	-0.002	-0.002	0.000	0.000	0.000	0.000
223	D	118	ASN	0	-0.078	0.096	41.843	0.002	0.002	0.000	0.000	0.000	0.000
224	D	119	ASP	0	0.115	-0.089	38.089	0.001	0.001	0.000	0.000	0.000	0.000
225	D	119	ASP	-1	-0.764	-0.736	37.049	-0.039	-0.039	0.000	0.000	0.000	0.000
226	D	120	ILE	0	0.103	-0.038	35.668	-0.001	-0.001	0.000	0.000	0.000	0.000
227	D	120	ILE	0	-0.091	0.078	35.448	0.000	0.000	0.000	0.000	0.000	0.000
228	D	121	TYR	0	0.175	-0.041	35.628	-0.003	-0.003	0.000	0.000	0.000	0.000
229	D	121	TYR	0	-0.142	0.058	39.628	0.000	0.000	0.000	0.000	0.000	0.000
230	D	122	GLU	0	0.034	-0.120	36.910	0.000	0.000	0.000	0.000	0.000	0.000
231	D	122	GLU	-1	-0.989	-0.876	37.217	-0.029	-0.029	0.000	0.000	0.000	0.000
232	D	123	ILE	0	0.105	-0.061	33.078	0.003	0.003	0.000	0.000	0.000	0.000
233	D	123	ILE	0	-0.118	0.066	31.015	0.000	0.000	0.000	0.000	0.000	0.000
234	D	124	ASP	0	0.082	-0.104	32.059	-0.002	-0.002	0.000	0.000	0.000	0.000
235	D	124	ASP	-1	-0.995	-0.856	32.908	-0.066	-0.066	0.000	0.000	0.000	0.000
236	D	125	LYS	0	0.079	-0.106	32.760	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	125	LYS	1	0.723	1.005	33.859	0.040	0.040	0.000	0.000	0.000	0.000
238	D	126	ALA	0	0.101	-0.086	32.296	0.004	0.004	0.000	0.000	0.000	0.000
239	D	126	ALA	0	-0.108	0.084	31.742	0.000	0.000	0.000	0.000	0.000	0.000
240	D	127	GLU	0	-0.014	-0.102	28.502	0.005	0.005	0.000	0.000	0.000	0.000
241	D	127	GLU	-1	-0.876	-0.796	26.579	-0.082	-0.082	0.000	0.000	0.000	0.000
242	D	128	ASN	0	0.086	-0.080	28.169	-0.007	-0.007	0.000	0.000	0.000	0.000
243	D	128	ASN	0	-0.125	0.038	30.170	-0.004	-0.004	0.000	0.000	0.000	0.000
244	D	129	GLU	0	-0.110	-0.142	30.444	0.008	0.008	0.000	0.000	0.000	0.000
245	D	129	GLU	-1	-0.820	-0.900	29.317	-0.051	-0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:GLN)