FMO DATABASE

FMODB ID: J46N9

Calculation Name: 5B0U-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5B0U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9GV45

Base Structure: X-ray

Registration Date: 2025-07-11

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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1737950.720701
FMO2-HF: Nuclear repulsion	1672071.852742
FMO2-HF: Total energy	-65878.867959
FMO2-MP2: Total energy	-66073.684083

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:-1:GLU)

Summations of interaction energy for fragment #1(A:-1:GLU)

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.
1.21	4.125	0.086	-1.395	-1.606	0.011

Interaction energy analysis for fragmet #1(A:-1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.168 / q_NPA : 0.011

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	0	PHE	0	-0.122	0.058	3.260	-3.220	-1.548	0.105	-0.913	-0.864	0.009
5	A	1	PHE	0	0.057	-0.087	3.810	-0.485	0.793	-0.018	-0.656	-0.604	0.002
6	A	1	PHE	0	-0.092	0.084	5.247	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	2	THR	0	0.016	-0.099	6.700	0.195	0.195	0.000	0.000	0.000	0.000
8	A	2	THR	0	-0.017	0.075	8.736	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	3	LEU	0	0.103	-0.111	10.056	-0.115	-0.115	0.000	0.000	0.000	0.000
10	A	3	LEU	0	-0.031	0.129	13.416	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	4	GLU	0	0.122	-0.120	13.110	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	4	GLU	-1	-0.992	-0.820	13.057	0.328	0.328	0.000	0.000	0.000	0.000
13	A	5	ASP	0	0.019	-0.134	10.149	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	5	ASP	-1	-0.900	-0.802	8.523	0.469	0.469	0.000	0.000	0.000	0.000
15	A	6	PHE	0	0.050	-0.117	11.670	-0.079	-0.079	0.000	0.000	0.000	0.000
16	A	6	PHE	0	-0.105	0.080	10.838	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	7	VAL	0	0.045	-0.126	14.010	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	7	VAL	0	-0.099	0.135	16.633	0.001	0.001	0.000	0.000	0.000	0.000
19	A	8	GLY	0	-0.027	-0.124	16.565	0.001	0.001	0.000	0.000	0.000	0.000
20	A	9	ASP	0	0.104	-0.001	19.024	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	9	ASP	-1	-0.928	-0.808	22.779	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	10	TRP	0	0.089	-0.107	19.441	0.003	0.003	0.000	0.000	0.000	0.000
23	A	10	TRP	0	-0.128	0.098	13.452	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	11	ARG	0	0.116	-0.082	20.409	0.001	0.001	0.000	0.000	0.000	0.000
25	A	11	ARG	1	0.814	1.027	22.123	0.097	0.097	0.000	0.000	0.000	0.000
26	A	12	GLN	0	0.172	-0.077	21.270	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	12	GLN	0	-0.071	0.124	23.242	0.010	0.010	0.000	0.000	0.000	0.000
28	A	13	THR	0	-0.073	-0.127	21.554	0.018	0.018	0.000	0.000	0.000	0.000
29	A	13	THR	0	-0.027	0.081	19.890	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	14	ALA	0	0.118	-0.101	22.159	0.012	0.012	0.000	0.000	0.000	0.000
31	A	14	ALA	0	-0.054	0.127	21.246	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	15	GLY	0	-0.051	-0.124	22.485	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	16	TYR	0	0.059	-0.018	24.019	0.010	0.010	0.000	0.000	0.000	0.000
34	A	16	TYR	0	-0.060	0.110	24.517	0.000	0.000	0.000	0.000	0.000	0.000
35	A	17	ASN	0	0.067	-0.036	25.508	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	17	ASN	0	-0.083	0.042	27.130	0.008	0.008	0.000	0.000	0.000	0.000
37	A	18	LEU	0	0.154	-0.073	26.857	0.002	0.002	0.000	0.000	0.000	0.000
38	A	18	LEU	0	-0.091	0.102	24.752	0.000	0.000	0.000	0.000	0.000	0.000
39	A	19	ASP	0	0.148	-0.133	27.696	0.003	0.003	0.000	0.000	0.000	0.000
40	A	19	ASP	-1	-1.002	-0.820	31.394	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	20	GLN	0	0.084	-0.107	31.316	0.009	0.009	0.000	0.000	0.000	0.000
42	A	20	GLN	0	-0.031	0.136	31.403	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	21	VAL	0	0.065	-0.118	28.650	0.008	0.008	0.000	0.000	0.000	0.000
44	A	21	VAL	0	-0.082	0.118	27.188	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	22	LEU	0	0.059	-0.092	30.178	0.002	0.002	0.000	0.000	0.000	0.000
46	A	22	LEU	0	-0.065	0.107	28.268	0.000	0.000	0.000	0.000	0.000	0.000
47	A	23	GLU	0	0.107	-0.125	31.568	0.006	0.006	0.000	0.000	0.000	0.000
48	A	23	GLU	-1	-1.008	-0.837	35.271	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	24	GLN	0	-0.012	-0.126	34.267	0.007	0.007	0.000	0.000	0.000	0.000
50	A	24	GLN	0	-0.119	0.080	31.043	0.002	0.002	0.000	0.000	0.000	0.000
51	A	25	GLY	0	-0.046	-0.107	32.520	0.002	0.002	0.000	0.000	0.000	0.000
52	A	26	GLY	0	-0.016	-0.028	33.506	0.005	0.005	0.000	0.000	0.000	0.000
53	A	27	VAL	0	-0.040	-0.024	33.274	0.007	0.007	0.000	0.000	0.000	0.000
54	A	27	VAL	0	-0.085	0.086	31.222	0.000	0.000	0.000	0.000	0.000	0.000
55	A	28	SER	0	0.124	-0.048	33.452	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	28	SER	0	-0.024	0.080	35.910	0.001	0.001	0.000	0.000	0.000	0.000
57	A	29	SER	0	0.041	-0.069	34.151	0.005	0.005	0.000	0.000	0.000	0.000
58	A	29	SER	0	-0.030	0.072	33.181	0.001	0.001	0.000	0.000	0.000	0.000
59	A	30	LEU	0	0.124	-0.092	35.239	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	30	LEU	0	-0.069	0.111	37.961	0.001	0.001	0.000	0.000	0.000	0.000
61	A	31	PHE	0	0.033	-0.103	35.714	0.002	0.002	0.000	0.000	0.000	0.000
62	A	31	PHE	0	-0.050	0.095	34.061	0.000	0.000	0.000	0.000	0.000	0.000
63	A	32	GLN	0	0.176	-0.070	35.311	0.001	0.001	0.000	0.000	0.000	0.000
64	A	32	GLN	0	-0.137	0.088	33.592	0.000	0.000	0.000	0.000	0.000	0.000
65	A	33	ASN	0	0.110	-0.085	36.298	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	33	ASN	0	-0.135	0.056	39.283	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	34	LEU	0	-0.001	-0.115	39.772	0.001	0.001	0.000	0.000	0.000	0.000
68	A	34	LEU	0	-0.113	0.079	41.007	0.001	0.001	0.000	0.000	0.000	0.000
69	A	35	GLY	0	0.011	-0.091	39.130	0.002	0.002	0.000	0.000	0.000	0.000
70	A	36	VAL	0	0.062	-0.012	38.743	0.000	0.000	0.000	0.000	0.000	0.000
71	A	36	VAL	0	-0.073	0.106	37.680	0.001	0.001	0.000	0.000	0.000	0.000
72	A	37	SER	0	0.068	-0.085	35.282	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	37	SER	0	-0.033	0.087	35.136	0.000	0.000	0.000	0.000	0.000	0.000
74	A	38	VAL	0	-0.016	-0.117	33.452	0.005	0.005	0.000	0.000	0.000	0.000
75	A	38	VAL	0	-0.044	0.111	31.479	0.000	0.000	0.000	0.000	0.000	0.000
76	A	39	THR	0	0.036	-0.120	29.692	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	39	THR	0	-0.050	0.098	28.357	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	40	PRO	0	-0.064	-0.111	26.418	0.007	0.007	0.000	0.000	0.000	0.000
79	A	41	ILE	0	0.112	0.001	24.805	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	41	ILE	0	-0.089	0.110	24.172	0.002	0.002	0.000	0.000	0.000	0.000
81	A	42	GLN	0	0.112	-0.082	22.240	0.014	0.014	0.000	0.000	0.000	0.000
82	A	42	GLN	0	-0.079	0.109	20.574	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	43	ARG	0	0.147	-0.070	21.633	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	43	ARG	1	0.715	0.991	23.621	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	44	ILE	0	0.080	-0.114	19.273	0.001	0.001	0.000	0.000	0.000	0.000
86	A	44	ILE	0	-0.103	0.110	17.390	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	45	VAL	0	0.081	-0.100	20.169	0.009	0.009	0.000	0.000	0.000	0.000
88	A	45	VAL	0	-0.094	0.098	22.653	0.000	0.000	0.000	0.000	0.000	0.000
89	A	46	LEU	0	0.120	-0.113	19.884	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	46	LEU	0	-0.017	0.150	16.581	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	47	SER	0	0.013	-0.092	20.542	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	47	SER	0	-0.062	0.059	22.991	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	48	GLY	0	-0.039	-0.099	22.110	0.004	0.004	0.000	0.000	0.000	0.000
94	A	49	GLU	0	0.084	-0.009	20.628	0.003	0.003	0.000	0.000	0.000	0.000
95	A	49	GLU	-1	-0.990	-0.854	18.750	0.282	0.282	0.000	0.000	0.000	0.000
96	A	50	ASN	0	0.042	-0.088	18.173	0.040	0.040	0.000	0.000	0.000	0.000
97	A	50	ASN	0	-0.057	0.093	18.695	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	51	GLY	0	0.082	-0.078	19.200	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	52	LEU	0	0.018	-0.057	19.614	0.025	0.025	0.000	0.000	0.000	0.000
100	A	52	LEU	0	-0.058	0.132	16.216	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	53	LYS	0	0.146	-0.070	20.705	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	53	LYS	1	0.732	0.997	24.729	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	54	ILE	0	0.055	-0.102	22.885	0.007	0.007	0.000	0.000	0.000	0.000
104	A	54	ILE	0	-0.108	0.083	19.873	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	55	ASP	0	0.083	-0.086	23.737	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	55	ASP	-1	-0.870	-0.778	27.037	0.002	0.002	0.000	0.000	0.000	0.000
107	A	56	ILE	0	0.090	-0.104	25.637	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	56	ILE	0	-0.059	0.110	24.748	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	57	HIS	0	0.121	-0.071	27.328	0.004	0.004	0.000	0.000	0.000	0.000
110	A	57	HIS	0	-0.090	0.102	27.551	0.001	0.001	0.000	0.000	0.000	0.000
111	A	58	VAL	0	0.092	-0.126	29.105	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	58	VAL	0	-0.115	0.120	30.253	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	59	ILE	0	0.136	-0.127	31.212	0.006	0.006	0.000	0.000	0.000	0.000
114	A	59	ILE	0	-0.108	0.128	30.448	0.000	0.000	0.000	0.000	0.000	0.000
115	A	60	ILE	0	0.074	-0.124	33.082	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	60	ILE	0	-0.073	0.116	35.171	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	61	PRO	0	0.024	-0.075	36.243	0.004	0.004	0.000	0.000	0.000	0.000
118	A	62	TYR	0	0.096	-0.007	38.937	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	62	TYR	0	-0.096	0.099	41.844	0.000	0.000	0.000	0.000	0.000	0.000
120	A	63	GLU	0	0.098	-0.107	42.211	0.001	0.001	0.000	0.000	0.000	0.000
121	A	63	GLU	-1	-1.018	-0.851	42.255	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	64	GLY	0	-0.049	-0.118	42.228	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	65	LEU	0	0.096	-0.020	43.609	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	65	LEU	0	-0.103	0.125	41.226	0.000	0.000	0.000	0.000	0.000	0.000
125	A	66	SER	0	0.020	-0.079	44.511	0.003	0.003	0.000	0.000	0.000	0.000
126	A	66	SER	0	-0.082	0.043	47.514	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	67	GLY	0	0.052	-0.080	46.966	0.000	0.000	0.000	0.000	0.000	0.000
128	A	68	ASP	0	0.068	-0.020	49.207	0.002	0.002	0.000	0.000	0.000	0.000
129	A	68	ASP	-1	-0.994	-0.854	49.092	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	69	GLN	0	0.074	-0.120	44.756	0.001	0.001	0.000	0.000	0.000	0.000
131	A	69	GLN	0	-0.014	0.132	43.679	0.001	0.001	0.000	0.000	0.000	0.000
132	A	70	MET	0	0.104	-0.124	44.009	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	70	MET	0	-0.060	0.158	42.988	0.000	0.000	0.000	0.000	0.000	0.000
134	A	71	GLY	0	0.032	-0.080	44.705	0.001	0.001	0.000	0.000	0.000	0.000
135	A	72	GLN	0	0.047	-0.036	45.303	0.002	0.002	0.000	0.000	0.000	0.000
136	A	72	GLN	0	-0.073	0.118	44.491	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	73	ILE	0	0.088	-0.111	41.198	0.000	0.000	0.000	0.000	0.000	0.000
138	A	73	ILE	0	-0.051	0.132	39.327	0.000	0.000	0.000	0.000	0.000	0.000
139	A	74	GLU	0	0.055	-0.132	41.362	0.000	0.000	0.000	0.000	0.000	0.000
140	A	74	GLU	-1	-0.995	-0.835	43.497	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	75	LYS	0	0.050	-0.081	43.491	0.002	0.002	0.000	0.000	0.000	0.000
142	A	75	LYS	1	0.830	1.032	45.686	0.019	0.019	0.000	0.000	0.000	0.000
143	A	76	ILE	0	0.009	-0.121	41.271	0.003	0.003	0.000	0.000	0.000	0.000
144	A	76	ILE	0	-0.085	0.093	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	77	PHE	0	0.038	-0.119	38.448	0.001	0.001	0.000	0.000	0.000	0.000
146	A	77	PHE	0	-0.069	0.091	35.600	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	78	LYS	0	0.091	-0.046	39.157	0.002	0.002	0.000	0.000	0.000	0.000
148	A	78	LYS	1	0.840	1.029	40.814	0.009	0.009	0.000	0.000	0.000	0.000
149	A	79	VAL	0	0.086	-0.144	39.518	0.001	0.001	0.000	0.000	0.000	0.000
150	A	79	VAL	0	-0.103	0.109	38.498	0.000	0.000	0.000	0.000	0.000	0.000
151	A	80	VAL	0	0.047	-0.112	38.683	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	80	VAL	0	-0.044	0.149	39.997	0.000	0.000	0.000	0.000	0.000	0.000
153	A	81	TYR	0	0.015	-0.126	37.387	0.003	0.003	0.000	0.000	0.000	0.000
154	A	81	TYR	0	-0.116	0.066	35.658	0.002	0.002	0.000	0.000	0.000	0.000
155	A	82	PRO	0	0.072	-0.064	38.334	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	83	VAL	0	0.084	0.012	36.220	0.003	0.003	0.000	0.000	0.000	0.000
157	A	83	VAL	0	-0.172	0.053	34.388	0.000	0.000	0.000	0.000	0.000	0.000
158	A	84	ASP	0	0.035	-0.092	37.288	0.003	0.003	0.000	0.000	0.000	0.000
159	A	84	ASP	-1	-0.885	-0.837	36.825	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	85	ASP	0	0.154	-0.109	39.284	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	85	ASP	-1	-1.040	-0.861	42.639	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	86	HIS	0	0.060	-0.087	40.250	0.000	0.000	0.000	0.000	0.000	0.000
163	A	86	HIS	0	-0.117	0.074	39.321	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	87	HIS	0	0.056	-0.111	37.009	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	87	HIS	0	-0.130	0.072	36.376	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	88	PHE	0	0.126	-0.065	38.162	0.004	0.004	0.000	0.000	0.000	0.000
167	A	88	PHE	0	-0.054	0.097	38.871	0.000	0.000	0.000	0.000	0.000	0.000
168	A	89	LYS	0	0.040	-0.096	34.375	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	89	LYS	1	0.815	1.013	31.257	0.011	0.011	0.000	0.000	0.000	0.000
170	A	90	VAL	0	0.071	-0.110	34.512	0.005	0.005	0.000	0.000	0.000	0.000
171	A	90	VAL	0	-0.021	0.143	34.231	0.000	0.000	0.000	0.000	0.000	0.000
172	A	91	ILE	0	0.091	-0.120	31.712	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	91	ILE	0	-0.098	0.101	30.177	0.001	0.001	0.000	0.000	0.000	0.000
174	A	92	LEU	0	-0.022	-0.144	30.889	0.005	0.005	0.000	0.000	0.000	0.000
175	A	92	LEU	0	-0.040	0.123	30.124	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	93	HIS	0	0.135	-0.083	29.288	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	93	HIS	0	-0.149	0.084	27.918	0.003	0.003	0.000	0.000	0.000	0.000
178	A	94	TYR	0	0.045	-0.078	25.739	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	94	TYR	0	-0.176	-0.014	22.916	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	95	GLY	0	0.082	-0.076	26.416	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	96	THR	0	0.029	0.017	25.099	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	96	THR	0	-0.046	0.056	25.580	0.003	0.003	0.000	0.000	0.000	0.000
183	A	97	LEU	0	0.024	-0.118	21.911	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	97	LEU	0	-0.074	0.087	20.151	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	98	VAL	0	0.131	-0.084	22.338	0.014	0.014	0.000	0.000	0.000	0.000
186	A	98	VAL	0	-0.082	0.121	23.121	0.001	0.001	0.000	0.000	0.000	0.000
187	A	99	ILE	0	0.099	-0.097	18.288	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	99	ILE	0	-0.156	0.088	16.462	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	100	ASP	0	0.027	-0.144	18.292	0.028	0.028	0.000	0.000	0.000	0.000
190	A	100	ASP	-1	-0.790	-0.738	21.434	0.068	0.068	0.000	0.000	0.000	0.000
191	A	101	GLY	0	-0.043	-0.134	20.511	0.002	0.002	0.000	0.000	0.000	0.000
192	A	102	VAL	0	-0.020	-0.049	21.375	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	102	VAL	0	-0.082	0.093	23.483	0.001	0.001	0.000	0.000	0.000	0.000
194	A	103	THR	0	-0.009	-0.113	24.691	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	103	THR	0	-0.063	0.056	25.148	0.002	0.002	0.000	0.000	0.000	0.000
196	A	104	PRO	0	-0.040	-0.110	25.759	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	105	ASN	0	0.055	0.016	25.984	0.009	0.009	0.000	0.000	0.000	0.000
198	A	105	ASN	0	-0.093	0.080	23.750	0.010	0.010	0.000	0.000	0.000	0.000
199	A	106	MET	0	0.148	-0.092	27.420	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	106	MET	0	-0.114	0.118	31.142	0.001	0.001	0.000	0.000	0.000	0.000
201	A	107	ILE	0	0.119	-0.113	27.902	0.007	0.007	0.000	0.000	0.000	0.000
202	A	107	ILE	0	-0.152	0.091	25.169	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	108	ASP	0	0.128	-0.121	28.719	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	108	ASP	-1	-0.937	-0.808	30.995	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	109	TYR	0	0.004	-0.123	29.477	0.001	0.001	0.000	0.000	0.000	0.000
206	A	109	TYR	0	-0.101	0.086	25.731	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	110	PHE	0	0.034	-0.154	30.699	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	110	PHE	0	-0.048	0.128	27.801	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	111	GLY	0	0.016	-0.069	32.640	0.000	0.000	0.000	0.000	0.000	0.000
210	A	112	ARG	0	0.106	-0.028	35.763	0.005	0.005	0.000	0.000	0.000	0.000
211	A	112	ARG	1	0.821	1.079	36.474	0.042	0.042	0.000	0.000	0.000	0.000
212	A	113	PRO	0	-0.015	-0.101	33.009	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	114	TYR	0	0.002	-0.002	31.578	0.002	0.002	0.000	0.000	0.000	0.000
214	A	114	TYR	0	-0.053	0.092	26.193	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	115	GLU	0	0.097	-0.140	29.872	0.000	0.000	0.000	0.000	0.000	0.000
216	A	115	GLU	-1	-0.980	-0.805	29.841	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	116	GLY	0	-0.031	-0.129	25.824	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	117	ILE	0	0.087	-0.026	24.011	0.015	0.015	0.000	0.000	0.000	0.000
219	A	117	ILE	0	-0.070	0.139	22.369	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	118	ALA	0	0.120	-0.111	20.314	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	118	ALA	0	-0.068	0.131	19.648	0.002	0.002	0.000	0.000	0.000	0.000
222	A	119	VAL	0	0.074	-0.117	17.470	0.041	0.041	0.000	0.000	0.000	0.000
223	A	119	VAL	0	-0.075	0.114	15.668	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	120	PHE	0	0.100	-0.100	13.610	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	120	PHE	0	-0.078	0.109	9.142	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	121	ASP	0	0.005	-0.119	11.467	0.137	0.137	0.000	0.000	0.000	0.000
227	A	121	ASP	-1	-0.878	-0.809	10.238	-0.649	-0.649	0.000	0.000	0.000	0.000
228	A	122	GLY	0	-0.014	-0.112	7.812	0.043	0.043	0.000	0.000	0.000	0.000
229	A	123	LYS	0	0.086	-0.016	6.626	0.026	0.026	0.000	0.000	0.000	0.000
230	A	123	LYS	1	0.843	1.070	3.416	4.358	4.323	-0.001	0.174	-0.138	0.000
231	A	124	LYS	0	0.140	-0.091	7.743	0.027	0.027	0.000	0.000	0.000	0.000
232	A	124	LYS	1	0.738	1.033	11.218	0.510	0.510	0.000	0.000	0.000	0.000
233	A	125	ILE	0	0.065	-0.125	11.462	0.052	0.052	0.000	0.000	0.000	0.000
234	A	125	ILE	0	-0.085	0.117	13.388	0.007	0.007	0.000	0.000	0.000	0.000
235	A	126	THR	0	0.030	-0.071	14.729	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	126	THR	0	-0.075	0.036	15.664	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	127	VAL	0	0.037	-0.108	17.673	0.027	0.027	0.000	0.000	0.000	0.000
238	A	127	VAL	0	-0.053	0.141	19.988	0.003	0.003	0.000	0.000	0.000	0.000
239	A	128	THR	0	-0.004	-0.090	21.272	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	128	THR	0	-0.047	0.052	21.583	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	129	GLY	0	0.047	-0.069	23.895	0.017	0.017	0.000	0.000	0.000	0.000
242	A	130	THR	0	-0.014	0.011	27.640	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	130	THR	0	-0.042	0.065	31.433	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	131	LEU	0	0.168	-0.074	31.106	0.008	0.008	0.000	0.000	0.000	0.000
245	A	131	LEU	0	-0.107	0.100	30.211	0.000	0.000	0.000	0.000	0.000	0.000
246	A	132	TRP	0	0.189	-0.026	32.881	0.001	0.001	0.000	0.000	0.000	0.000
247	A	132	TRP	0	-0.082	0.078	36.583	0.000	0.000	0.000	0.000	0.000	0.000
248	A	133	ASN	0	-0.065	-0.117	36.102	0.003	0.003	0.000	0.000	0.000	0.000
249	A	133	ASN	0	-0.082	0.064	35.225	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	134	GLY	0	0.013	-0.110	35.802	0.000	0.000	0.000	0.000	0.000	0.000
251	A	135	ASN	0	0.073	0.022	33.210	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	135	ASN	0	-0.088	0.069	32.327	0.000	0.000	0.000	0.000	0.000	0.000
253	A	136	LYS	0	0.163	-0.088	29.437	0.006	0.006	0.000	0.000	0.000	0.000
254	A	136	LYS	1	0.793	1.065	25.365	0.121	0.121	0.000	0.000	0.000	0.000
255	A	137	ILE	0	0.054	-0.121	27.112	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	137	ILE	0	-0.069	0.114	25.876	0.001	0.001	0.000	0.000	0.000	0.000
257	A	138	ILE	0	0.103	-0.083	22.661	0.014	0.014	0.000	0.000	0.000	0.000
258	A	138	ILE	0	-0.117	0.060	20.669	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	139	ASP	0	0.017	-0.063	21.461	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	139	ASP	-1	-0.866	-0.794	21.013	-0.125	-0.125	0.000	0.000	0.000	0.000
261	A	140	GLU	0	0.137	-0.106	17.159	0.020	0.020	0.000	0.000	0.000	0.000
262	A	140	GLU	-1	-0.924	-0.829	16.079	-0.398	-0.398	0.000	0.000	0.000	0.000
263	A	141	ARG	0	0.093	-0.081	15.385	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	141	ARG	1	0.768	1.015	15.294	0.133	0.133	0.000	0.000	0.000	0.000
265	A	142	LEU	0	0.186	-0.095	11.470	0.019	0.019	0.000	0.000	0.000	0.000
266	A	142	LEU	0	-0.174	0.090	9.496	0.002	0.002	0.000	0.000	0.000	0.000
267	A	143	ILE	0	0.056	-0.130	9.110	0.073	0.073	0.000	0.000	0.000	0.000
268	A	143	ILE	0	-0.028	0.161	8.096	0.010	0.010	0.000	0.000	0.000	0.000
269	A	144	ASN	0	0.073	-0.091	7.967	-0.312	-0.312	0.000	0.000	0.000	0.000
270	A	144	ASN	0	-0.147	0.054	10.771	-0.090	-0.090	0.000	0.000	0.000	0.000
271	A	145	PRO	0	0.034	-0.092	6.496	0.122	0.122	0.000	0.000	0.000	0.000
272	A	146	ASP	0	0.030	-0.023	7.533	0.122	0.122	0.000	0.000	0.000	0.000
273	A	146	ASP	-1	-0.869	-0.781	12.043	-0.417	-0.417	0.000	0.000	0.000	0.000
274	A	147	GLY	0	-0.035	-0.100	9.603	0.097	0.097	0.000	0.000	0.000	0.000
275	A	148	SER	0	0.017	0.012	10.846	0.066	0.066	0.000	0.000	0.000	0.000
276	A	148	SER	0	-0.051	0.044	13.189	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	149	LEU	0	0.134	-0.098	11.996	-0.087	-0.087	0.000	0.000	0.000	0.000
278	A	149	LEU	0	-0.135	0.104	13.306	0.011	0.011	0.000	0.000	0.000	0.000
279	A	150	LEU	0	0.125	-0.106	13.769	0.056	0.056	0.000	0.000	0.000	0.000
280	A	150	LEU	0	-0.166	0.083	14.468	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	151	PHE	0	0.102	-0.088	15.697	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	151	PHE	0	-0.140	0.078	18.806	0.009	0.009	0.000	0.000	0.000	0.000
283	A	152	ARG	0	0.137	-0.097	18.505	0.020	0.020	0.000	0.000	0.000	0.000
284	A	152	ARG	1	0.768	1.043	16.006	0.409	0.409	0.000	0.000	0.000	0.000
285	A	153	VAL	0	0.057	-0.108	20.188	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	153	VAL	0	-0.044	0.119	23.300	0.003	0.003	0.000	0.000	0.000	0.000
287	A	154	THR	0	0.057	-0.081	23.442	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	154	THR	0	-0.053	0.087	22.315	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	155	ILE	0	0.122	-0.092	24.995	0.004	0.004	0.000	0.000	0.000	0.000
290	A	155	ILE	0	-0.061	0.131	27.790	0.002	0.002	0.000	0.000	0.000	0.000
291	A	156	ASN	0	0.011	-0.128	28.560	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	156	ASN	0	-0.059	0.104	31.865	0.003	0.003	0.000	0.000	0.000	0.000
293	A	157	GLY	0	-0.002	-0.094	27.039	0.001	0.001	0.000	0.000	0.000	0.000
294	A	158	VAL	0	0.077	-0.017	27.456	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	158	VAL	0	-0.077	0.132	29.075	0.001	0.001	0.000	0.000	0.000	0.000
296	A	159	THR	0	0.026	-0.098	24.112	0.010	0.010	0.000	0.000	0.000	0.000
297	A	159	THR	0	-0.038	0.066	22.000	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	160	GLY	0	0.008	-0.102	24.517	0.006	0.006	0.000	0.000	0.000	0.000
299	A	161	TRP	0	-0.010	-0.016	20.998	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	161	TRP	0	-0.053	0.097	20.127	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	162	ARG	0	0.107	-0.115	21.010	0.013	0.013	0.000	0.000	0.000	0.000
302	A	162	ARG	1	0.854	1.045	21.401	0.129	0.129	0.000	0.000	0.000	0.000
303	A	163	LEU	0	0.163	-0.061	18.064	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	163	LEU	0	-0.118	0.115	15.486	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	164	CYS	0	0.007	-0.159	17.466	0.024	0.024	0.000	0.000	0.000	0.000
306	A	164	CYS	0	-0.081	0.103	18.053	0.012	0.012	0.000	0.000	0.000	0.000
307	A	165	GLU	0	0.089	-0.086	16.757	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	165	GLU	-1	-0.886	-0.781	18.034	-0.123	-0.123	0.000	0.000	0.000	0.000
309	A	166	ARG	0	0.138	-0.102	16.964	0.008	0.008	0.000	0.000	0.000	0.000
310	A	166	ARG	1	0.829	1.083	12.460	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	167	ILE	0	0.044	-0.125	18.282	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	167	ILE	0	-0.104	0.096	22.512	0.000	0.000	0.000	0.000	0.000	0.000
313	A	168	LEU	0	-0.106	-0.151	19.984	0.008	0.008	0.000	0.000	0.000	0.000
314	A	168	LEU	0	0.075	0.058	21.085	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLU)