FMO DATABASE

FMODB ID: 5NGGZ

Calculation Name: 3QD7-X-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QD7

Chain ID: X

ChEMBL ID:

UniProt ID: P76053

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	OptHSide
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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1181010.786144
FMO2-HF: Nuclear repulsion	1129292.762287
FMO2-HF: Total energy	-51718.023856
FMO2-MP2: Total energy	-51869.041834

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(X:40:ASP)

Summations of interaction energy for fragment #1(X:40:ASP)

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.
-6.884	-4.852	0.178	-0.443	-1.768	0.005

Interaction energy analysis for fragmet #1(X:40:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.096 / q_NPA : -0.022

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	X	41	THR	0	-0.098	0.046	4.110	-0.439	-0.038	0.001	-0.195	-0.207	0.001
5	X	42	LEU	0	0.007	-0.152	2.946	0.906	2.515	0.107	-0.712	-1.003	0.007
6	X	42	LEU	0	-0.021	0.150	3.172	0.272	0.378	0.026	0.125	-0.257	0.000
7	X	43	GLN	0	0.103	-0.077	4.833	-0.968	-0.997	-0.002	-0.005	0.035	0.000
8	X	43	GLN	0	-0.068	0.099	8.591	-0.100	-0.100	0.000	0.000	0.000	0.000
9	X	44	LEU	0	0.053	-0.096	7.157	0.339	0.339	0.000	0.000	0.000	0.000
10	X	44	LEU	0	-0.067	0.091	5.862	0.257	0.257	0.000	0.000	0.000	0.000
11	X	45	ASP	0	0.052	-0.114	4.855	1.089	1.110	-0.002	-0.001	-0.019	0.000
12	X	45	ASP	-1	-0.926	-0.845	3.525	-10.914	-10.990	0.048	0.345	-0.317	-0.003
13	X	46	ASN	0	0.116	-0.073	6.282	0.389	0.389	0.000	0.000	0.000	0.000
14	X	46	ASN	0	-0.189	0.038	8.868	0.127	0.127	0.000	0.000	0.000	0.000
15	X	47	PHE	0	0.107	-0.096	9.021	0.176	0.176	0.000	0.000	0.000	0.000
16	X	47	PHE	0	-0.080	0.095	7.948	0.036	0.036	0.000	0.000	0.000	0.000
17	X	48	LEU	0	0.059	-0.092	11.525	0.116	0.116	0.000	0.000	0.000	0.000
18	X	48	LEU	0	-0.139	0.085	11.985	0.035	0.035	0.000	0.000	0.000	0.000
19	X	49	THR	0	0.021	-0.105	14.142	-0.067	-0.067	0.000	0.000	0.000	0.000
20	X	49	THR	0	-0.043	0.075	16.680	0.029	0.029	0.000	0.000	0.000	0.000
21	X	50	THR	0	0.019	-0.058	17.353	0.071	0.071	0.000	0.000	0.000	0.000
22	X	50	THR	0	-0.054	0.050	18.216	-0.005	-0.005	0.000	0.000	0.000	0.000
23	X	51	GLY	0	0.015	-0.092	20.317	-0.019	-0.019	0.000	0.000	0.000	0.000
24	X	52	PHE	0	0.085	0.016	23.779	-0.005	-0.005	0.000	0.000	0.000	0.000
25	X	52	PHE	0	-0.065	0.098	25.286	0.003	0.003	0.000	0.000	0.000	0.000
26	X	53	LEU	0	0.157	-0.092	25.154	-0.004	-0.004	0.000	0.000	0.000	0.000
27	X	53	LEU	0	-0.173	0.075	23.966	0.003	0.003	0.000	0.000	0.000	0.000
28	X	54	ASP	0	0.014	-0.123	26.036	0.007	0.007	0.000	0.000	0.000	0.000
29	X	54	ASP	-1	-0.856	-0.769	25.211	-0.149	-0.149	0.000	0.000	0.000	0.000
30	X	55	ILE	0	0.112	-0.091	27.495	0.008	0.008	0.000	0.000	0.000	0.000
31	X	55	ILE	0	-0.128	0.063	28.944	0.001	0.001	0.000	0.000	0.000	0.000
32	X	56	ILE	0	0.121	-0.117	28.888	-0.004	-0.004	0.000	0.000	0.000	0.000
33	X	56	ILE	0	-0.115	0.137	26.215	0.003	0.003	0.000	0.000	0.000	0.000
34	X	57	PRO	0	0.029	-0.084	30.247	0.008	0.008	0.000	0.000	0.000	0.000
35	X	58	LEU	0	0.075	0.000	32.976	0.005	0.005	0.000	0.000	0.000	0.000
36	X	58	LEU	0	-0.087	0.104	32.549	0.002	0.002	0.000	0.000	0.000	0.000
37	X	59	SER	0	0.001	-0.077	34.381	0.010	0.010	0.000	0.000	0.000	0.000
38	X	59	SER	0	-0.040	0.056	37.374	-0.002	-0.002	0.000	0.000	0.000	0.000
39	X	60	GLN	0	0.016	-0.129	32.949	0.006	0.006	0.000	0.000	0.000	0.000
40	X	60	GLN	0	-0.055	0.126	32.197	-0.004	-0.004	0.000	0.000	0.000	0.000
41	X	61	PRO	0	0.026	-0.075	31.054	0.002	0.002	0.000	0.000	0.000	0.000
42	X	62	LEU	0	0.151	0.006	26.466	-0.017	-0.017	0.000	0.000	0.000	0.000
43	X	62	LEU	0	-0.104	0.105	23.886	0.003	0.003	0.000	0.000	0.000	0.000
44	X	63	GLU	0	0.024	-0.162	27.047	0.021	0.021	0.000	0.000	0.000	0.000
45	X	63	GLU	-1	-0.980	-0.841	28.929	0.048	0.048	0.000	0.000	0.000	0.000
46	X	64	PHE	0	0.077	-0.114	23.949	-0.020	-0.020	0.000	0.000	0.000	0.000
47	X	64	PHE	0	-0.053	0.123	20.158	-0.002	-0.002	0.000	0.000	0.000	0.000
48	X	65	ARG	0	0.120	-0.086	24.473	0.028	0.028	0.000	0.000	0.000	0.000
49	X	65	ARG	1	0.822	1.051	26.121	-0.033	-0.033	0.000	0.000	0.000	0.000
50	X	66	ARG	0	0.113	-0.081	22.472	-0.018	-0.018	0.000	0.000	0.000	0.000
51	X	66	ARG	1	0.767	1.010	16.835	0.073	0.073	0.000	0.000	0.000	0.000
52	X	67	GLU	0	-0.047	-0.169	23.812	0.027	0.027	0.000	0.000	0.000	0.000
53	X	67	GLU	-1	-0.888	-0.797	25.231	-0.058	-0.058	0.000	0.000	0.000	0.000
54	X	68	GLY	0	-0.011	-0.108	24.773	-0.001	-0.001	0.000	0.000	0.000	0.000
55	X	69	LEU	0	0.043	-0.008	24.691	0.004	0.004	0.000	0.000	0.000	0.000
56	X	69	LEU	0	-0.103	0.096	22.027	0.009	0.009	0.000	0.000	0.000	0.000
57	X	70	GLN	0	0.169	-0.067	25.348	-0.013	-0.013	0.000	0.000	0.000	0.000
58	X	70	GLN	0	-0.118	0.084	26.093	0.016	0.016	0.000	0.000	0.000	0.000
59	X	71	HIS	0	0.076	-0.091	27.339	0.008	0.008	0.000	0.000	0.000	0.000
60	X	71	HIS	0	-0.039	0.102	31.571	-0.004	-0.004	0.000	0.000	0.000	0.000
61	X	72	GLY	0	-0.009	-0.113	29.076	-0.002	-0.002	0.000	0.000	0.000	0.000
62	X	73	VAL	0	0.043	-0.006	25.040	0.015	0.015	0.000	0.000	0.000	0.000
63	X	73	VAL	0	-0.087	0.107	23.214	0.000	0.000	0.000	0.000	0.000	0.000
64	X	74	LEU	0	0.054	-0.117	25.463	0.025	0.025	0.000	0.000	0.000	0.000
65	X	74	LEU	0	-0.051	0.122	26.175	-0.002	-0.002	0.000	0.000	0.000	0.000
66	X	75	ASP	0	0.140	-0.098	27.604	0.002	0.002	0.000	0.000	0.000	0.000
67	X	75	ASP	-1	-0.948	-0.813	30.089	0.148	0.148	0.000	0.000	0.000	0.000
68	X	76	LYS	0	0.055	-0.145	24.783	0.004	0.004	0.000	0.000	0.000	0.000
69	X	76	LYS	1	0.711	1.020	19.857	-0.322	-0.322	0.000	0.000	0.000	0.000
70	X	77	LEU	0	0.004	-0.142	24.988	0.032	0.032	0.000	0.000	0.000	0.000
71	X	77	LEU	0	-0.035	0.129	23.072	-0.002	-0.002	0.000	0.000	0.000	0.000
72	X	78	ARG	0	0.100	-0.043	25.942	0.011	0.011	0.000	0.000	0.000	0.000
73	X	78	ARG	1	0.863	1.065	30.511	-0.133	-0.133	0.000	0.000	0.000	0.000
74	X	79	SER	0	-0.029	-0.119	29.318	0.004	0.004	0.000	0.000	0.000	0.000
75	X	79	SER	0	-0.048	0.081	30.230	-0.008	-0.008	0.000	0.000	0.000	0.000
76	X	80	GLY	0	0.044	-0.060	25.463	0.010	0.010	0.000	0.000	0.000	0.000
77	X	81	LYS	0	0.127	-0.004	25.077	-0.021	-0.021	0.000	0.000	0.000	0.000
78	X	81	LYS	1	0.835	1.070	24.826	-0.377	-0.377	0.000	0.000	0.000	0.000
79	X	82	TYR	0	-0.012	-0.124	23.278	0.039	0.039	0.000	0.000	0.000	0.000
80	X	82	TYR	0	-0.113	0.100	22.242	0.009	0.009	0.000	0.000	0.000	0.000
81	X	83	PRO	0	0.031	-0.113	21.812	-0.027	-0.027	0.000	0.000	0.000	0.000
82	X	84	GLN	0	0.210	0.039	22.563	0.014	0.014	0.000	0.000	0.000	0.000
83	X	84	GLN	0	-0.079	0.101	22.514	-0.019	-0.019	0.000	0.000	0.000	0.000
84	X	85	GLN	0	0.062	-0.096	19.251	-0.021	-0.021	0.000	0.000	0.000	0.000
85	X	85	GLN	0	-0.021	0.123	18.217	-0.050	-0.050	0.000	0.000	0.000	0.000
86	X	86	ALA	0	0.055	-0.085	17.572	0.115	0.115	0.000	0.000	0.000	0.000
87	X	86	ALA	0	-0.084	0.091	19.614	-0.007	-0.007	0.000	0.000	0.000	0.000
88	X	87	SER	0	0.032	-0.086	19.067	-0.033	-0.033	0.000	0.000	0.000	0.000
89	X	87	SER	0	-0.070	0.031	21.561	-0.031	-0.031	0.000	0.000	0.000	0.000
90	X	88	LEU	0	0.107	-0.104	17.800	0.050	0.050	0.000	0.000	0.000	0.000
91	X	88	LEU	0	-0.077	0.146	15.570	-0.009	-0.009	0.000	0.000	0.000	0.000
92	X	89	ASN	0	0.092	-0.086	18.942	-0.055	-0.055	0.000	0.000	0.000	0.000
93	X	89	ASN	0	-0.112	0.056	21.859	-0.025	-0.025	0.000	0.000	0.000	0.000
94	X	90	LEU	0	0.040	-0.104	20.694	0.023	0.023	0.000	0.000	0.000	0.000
95	X	90	LEU	0	-0.054	0.114	17.509	-0.005	-0.005	0.000	0.000	0.000	0.000
96	X	91	LEU	0	0.148	-0.079	21.415	-0.040	-0.040	0.000	0.000	0.000	0.000
97	X	91	LEU	0	-0.128	0.074	25.542	-0.003	-0.003	0.000	0.000	0.000	0.000
98	X	92	ARG	0	0.035	-0.058	24.420	0.014	0.014	0.000	0.000	0.000	0.000
99	X	92	ARG	1	0.853	1.038	26.170	-0.124	-0.124	0.000	0.000	0.000	0.000
100	X	93	GLN	0	0.061	-0.148	21.280	-0.007	-0.007	0.000	0.000	0.000	0.000
101	X	93	GLN	0	-0.001	0.142	20.262	-0.028	-0.028	0.000	0.000	0.000	0.000
102	X	94	PRO	0	0.048	-0.070	21.124	-0.016	-0.016	0.000	0.000	0.000	0.000
103	X	95	VAL	0	0.127	0.029	20.613	0.024	0.024	0.000	0.000	0.000	0.000
104	X	95	VAL	0	-0.037	0.109	20.480	-0.001	-0.001	0.000	0.000	0.000	0.000
105	X	96	GLU	0	0.140	-0.077	17.878	0.012	0.012	0.000	0.000	0.000	0.000
106	X	96	GLU	-1	-0.891	-0.771	15.277	-0.440	-0.440	0.000	0.000	0.000	0.000
107	X	97	GLU	0	0.055	-0.123	16.187	-0.050	-0.050	0.000	0.000	0.000	0.000
108	X	97	GLU	-1	-0.877	-0.784	15.682	0.032	0.032	0.000	0.000	0.000	0.000
109	X	98	CYS	0	0.054	-0.129	15.941	0.056	0.056	0.000	0.000	0.000	0.000
110	X	98	CYS	0	-0.141	0.067	18.807	0.013	0.013	0.000	0.000	0.000	0.000
111	X	99	ARG	0	0.158	-0.066	15.261	0.091	0.091	0.000	0.000	0.000	0.000
112	X	99	ARG	1	0.701	0.970	12.677	0.692	0.692	0.000	0.000	0.000	0.000
113	X	100	LYS	0	0.062	-0.092	11.642	-0.073	-0.073	0.000	0.000	0.000	0.000
114	X	100	LYS	1	0.729	0.986	12.047	0.114	0.114	0.000	0.000	0.000	0.000
115	X	101	MET	0	0.077	-0.083	11.149	0.106	0.106	0.000	0.000	0.000	0.000
116	X	101	MET	0	-0.100	0.071	15.008	-0.016	-0.016	0.000	0.000	0.000	0.000
117	X	102	VAL	0	0.108	-0.065	12.716	0.200	0.200	0.000	0.000	0.000	0.000
118	X	102	VAL	0	-0.066	0.091	13.841	-0.004	-0.004	0.000	0.000	0.000	0.000
119	X	103	PHE	0	0.085	-0.101	10.011	0.223	0.223	0.000	0.000	0.000	0.000
120	X	103	PHE	0	-0.058	0.121	5.750	0.379	0.379	0.000	0.000	0.000	0.000
121	X	104	SER	0	0.049	-0.077	7.845	0.199	0.199	0.000	0.000	0.000	0.000
122	X	104	SER	0	-0.057	0.053	7.700	-0.011	-0.011	0.000	0.000	0.000	0.000
123	X	105	PHE	0	0.074	-0.079	8.921	0.562	0.562	0.000	0.000	0.000	0.000
124	X	105	PHE	0	-0.109	0.069	13.295	-0.057	-0.057	0.000	0.000	0.000	0.000
125	X	106	ILE	0	0.044	-0.086	11.126	0.227	0.227	0.000	0.000	0.000	0.000
126	X	106	ILE	0	-0.095	0.079	10.431	-0.033	-0.033	0.000	0.000	0.000	0.000
127	X	107	GLN	0	0.081	-0.104	6.313	-0.263	-0.263	0.000	0.000	0.000	0.000
128	X	107	GLN	0	-0.069	0.099	5.293	0.907	0.907	0.000	0.000	0.000	0.000
129	X	108	GLN	0	0.128	-0.061	7.469	0.718	0.718	0.000	0.000	0.000	0.000
130	X	108	GLN	0	-0.166	0.050	9.507	-0.206	-0.206	0.000	0.000	0.000	0.000
131	X	109	ALA	0	0.121	-0.082	9.438	0.038	0.038	0.000	0.000	0.000	0.000
132	X	109	ALA	0	-0.097	0.070	12.599	-0.068	-0.068	0.000	0.000	0.000	0.000
133	X	110	LEU	0	0.033	-0.123	9.993	-0.154	-0.154	0.000	0.000	0.000	0.000
134	X	110	LEU	0	-0.073	0.113	9.034	-0.060	-0.060	0.000	0.000	0.000	0.000
135	X	111	ALA	0	0.090	-0.104	8.487	-0.473	-0.473	0.000	0.000	0.000	0.000
136	X	111	ALA	0	-0.068	0.122	7.465	0.225	0.225	0.000	0.000	0.000	0.000
137	X	112	ASP	0	-0.009	-0.117	9.473	-0.132	-0.132	0.000	0.000	0.000	0.000
138	X	112	ASP	-1	-0.964	-0.831	12.637	1.726	1.726	0.000	0.000	0.000	0.000
139	X	113	GLY	0	-0.031	-0.133	12.838	-0.269	-0.269	0.000	0.000	0.000	0.000
140	X	114	LEU	0	0.039	-0.021	14.468	-0.181	-0.181	0.000	0.000	0.000	0.000
141	X	114	LEU	0	-0.031	0.156	14.866	-0.030	-0.030	0.000	0.000	0.000	0.000
142	X	115	ARG	0	0.101	-0.054	15.905	0.011	0.011	0.000	0.000	0.000	0.000
143	X	115	ARG	1	0.843	1.031	19.006	-0.386	-0.386	0.000	0.000	0.000	0.000
144	X	116	ASN	0	0.055	-0.064	18.624	-0.051	-0.051	0.000	0.000	0.000	0.000
145	X	116	ASN	0	-0.107	0.039	21.271	-0.006	-0.006	0.000	0.000	0.000	0.000
146	X	117	VAL	0	0.067	-0.109	17.658	0.038	0.038	0.000	0.000	0.000	0.000
147	X	117	VAL	0	-0.042	0.129	15.791	0.003	0.003	0.000	0.000	0.000	0.000
148	X	118	LEU	0	0.136	-0.082	19.096	-0.055	-0.055	0.000	0.000	0.000	0.000
149	X	118	LEU	0	-0.159	0.068	22.157	0.000	0.000	0.000	0.000	0.000	0.000
150	X	119	ILE	0	0.057	-0.107	19.998	0.053	0.053	0.000	0.000	0.000	0.000
151	X	119	ILE	0	-0.052	0.119	16.850	-0.006	-0.006	0.000	0.000	0.000	0.000
152	X	120	ILE	0	0.114	-0.097	20.866	-0.040	-0.040	0.000	0.000	0.000	0.000
153	X	120	ILE	0	-0.113	0.089	23.253	-0.002	-0.002	0.000	0.000	0.000	0.000
154	X	121	HIS	0	0.081	-0.107	23.086	0.012	0.012	0.000	0.000	0.000	0.000
155	X	121	HIS	0	-0.057	0.113	23.330	-0.001	-0.001	0.000	0.000	0.000	0.000
156	X	122	GLY	0	0.000	-0.112	24.525	-0.015	-0.015	0.000	0.000	0.000	0.000
157	X	123	LYS	0	0.122	0.004	28.220	-0.008	-0.008	0.000	0.000	0.000	0.000
158	X	123	LYS	1	0.814	1.062	31.487	-0.098	-0.098	0.000	0.000	0.000	0.000
159	X	124	GLY	0	0.045	-0.076	31.547	0.001	0.001	0.000	0.000	0.000	0.000
160	X	125	ARG	0	0.026	-0.017	32.915	0.004	0.004	0.000	0.000	0.000	0.000
161	X	125	ARG	1	0.817	1.041	34.352	-0.048	-0.048	0.000	0.000	0.000	0.000
162	X	126	ASP	0	0.073	-0.088	35.389	0.003	0.003	0.000	0.000	0.000	0.000
163	X	126	ASP	-1	-0.855	-0.821	35.984	-0.016	-0.016	0.000	0.000	0.000	0.000
164	X	127	ASP	0	0.189	-0.079	33.587	0.006	0.006	0.000	0.000	0.000	0.000
165	X	127	ASP	-1	-0.931	-0.802	34.088	-0.022	-0.022	0.000	0.000	0.000	0.000
166	X	128	LYS	0	-0.002	-0.108	32.053	-0.005	-0.005	0.000	0.000	0.000	0.000
167	X	128	LYS	1	0.896	1.073	32.824	0.065	0.065	0.000	0.000	0.000	0.000
168	X	129	SER	0	0.098	-0.033	32.180	-0.007	-0.007	0.000	0.000	0.000	0.000
169	X	129	SER	0	-0.126	0.024	32.658	0.006	0.006	0.000	0.000	0.000	0.000
170	X	130	HIS	0	0.154	-0.084	28.525	-0.006	-0.006	0.000	0.000	0.000	0.000
171	X	130	HIS	0	-0.122	0.078	24.436	-0.010	-0.010	0.000	0.000	0.000	0.000
172	X	131	ALA	0	0.153	-0.080	27.015	-0.007	-0.007	0.000	0.000	0.000	0.000
173	X	131	ALA	0	-0.120	0.087	28.920	0.002	0.002	0.000	0.000	0.000	0.000
174	X	132	ASN	0	0.076	-0.081	27.053	0.009	0.009	0.000	0.000	0.000	0.000
175	X	132	ASN	0	-0.098	0.069	30.316	0.011	0.011	0.000	0.000	0.000	0.000
176	X	133	ILE	0	0.049	-0.078	26.921	-0.003	-0.003	0.000	0.000	0.000	0.000
177	X	133	ILE	0	-0.065	0.100	25.187	-0.003	-0.003	0.000	0.000	0.000	0.000
178	X	134	VAL	0	0.115	-0.094	23.079	-0.026	-0.026	0.000	0.000	0.000	0.000
179	X	134	VAL	0	-0.081	0.099	21.770	0.005	0.005	0.000	0.000	0.000	0.000
180	X	135	ARG	0	0.141	-0.089	22.728	-0.001	-0.001	0.000	0.000	0.000	0.000
181	X	135	ARG	1	0.667	0.963	25.920	-0.018	-0.018	0.000	0.000	0.000	0.000
182	X	136	SER	0	0.026	-0.099	23.962	0.010	0.010	0.000	0.000	0.000	0.000
183	X	136	SER	0	-0.054	0.057	26.048	-0.002	-0.002	0.000	0.000	0.000	0.000
184	X	137	TYR	0	0.067	-0.078	21.352	-0.012	-0.012	0.000	0.000	0.000	0.000
185	X	137	TYR	0	-0.068	0.103	20.277	-0.014	-0.014	0.000	0.000	0.000	0.000
186	X	138	VAL	0	0.103	-0.084	19.153	-0.037	-0.037	0.000	0.000	0.000	0.000
187	X	138	VAL	0	-0.078	0.076	19.112	0.012	0.012	0.000	0.000	0.000	0.000
188	X	139	ALA	0	0.081	-0.102	19.604	0.012	0.012	0.000	0.000	0.000	0.000
189	X	139	ALA	0	-0.061	0.106	23.683	0.001	0.001	0.000	0.000	0.000	0.000
190	X	140	ARG	0	0.143	-0.068	20.653	0.017	0.017	0.000	0.000	0.000	0.000
191	X	140	ARG	1	0.736	0.999	19.405	0.248	0.248	0.000	0.000	0.000	0.000
192	X	141	TRP	0	0.065	-0.083	16.608	-0.030	-0.030	0.000	0.000	0.000	0.000
193	X	141	TRP	0	-0.166	0.063	15.558	0.035	0.035	0.000	0.000	0.000	0.000
194	X	142	LEU	0	0.089	-0.093	15.474	-0.031	-0.031	0.000	0.000	0.000	0.000
195	X	142	LEU	0	-0.108	0.080	15.843	0.016	0.016	0.000	0.000	0.000	0.000
196	X	143	THR	0	0.016	-0.097	16.529	0.033	0.033	0.000	0.000	0.000	0.000
197	X	143	THR	0	-0.050	0.055	19.349	-0.008	-0.008	0.000	0.000	0.000	0.000
198	X	144	GLU	0	0.018	-0.082	15.362	0.022	0.022	0.000	0.000	0.000	0.000
199	X	144	GLU	-1	-0.775	-0.766	14.690	-0.418	-0.418	0.000	0.000	0.000	0.000
200	X	145	PHE	0	0.078	-0.102	12.260	-0.150	-0.150	0.000	0.000	0.000	0.000
201	X	145	PHE	0	-0.083	0.092	9.419	0.032	0.032	0.000	0.000	0.000	0.000
202	X	146	ASP	0	0.104	-0.072	12.583	0.076	0.076	0.000	0.000	0.000	0.000
203	X	146	ASP	-1	-0.864	-0.777	12.622	-0.128	-0.128	0.000	0.000	0.000	0.000
204	X	147	ASP	0	-0.014	-0.131	12.732	-0.022	-0.022	0.000	0.000	0.000	0.000
205	X	147	ASP	-1	-0.876	-0.807	11.113	0.346	0.346	0.000	0.000	0.000	0.000
206	X	148	VAL	0	0.103	-0.125	14.097	0.102	0.102	0.000	0.000	0.000	0.000
207	X	148	VAL	0	-0.076	0.148	14.514	0.004	0.004	0.000	0.000	0.000	0.000
208	X	149	GLN	0	0.056	-0.091	16.524	-0.065	-0.065	0.000	0.000	0.000	0.000
209	X	149	GLN	0	-0.059	0.069	18.573	0.029	0.029	0.000	0.000	0.000	0.000
210	X	150	ALA	0	0.145	-0.070	20.000	-0.037	-0.037	0.000	0.000	0.000	0.000
211	X	150	ALA	0	-0.080	0.077	23.320	0.002	0.002	0.000	0.000	0.000	0.000
212	X	151	TYR	0	-0.008	-0.085	21.143	0.041	0.041	0.000	0.000	0.000	0.000
213	X	151	TYR	0	-0.085	0.084	20.408	0.008	0.008	0.000	0.000	0.000	0.000
214	X	152	CYS	0	0.081	-0.094	23.114	-0.024	-0.024	0.000	0.000	0.000	0.000
215	X	152	CYS	0	-0.118	0.075	27.260	0.006	0.006	0.000	0.000	0.000	0.000
216	X	153	THR	0	0.076	-0.065	26.017	0.023	0.023	0.000	0.000	0.000	0.000
217	X	153	THR	0	-0.065	0.068	29.398	-0.006	-0.006	0.000	0.000	0.000	0.000
218	X	154	ALA	0	0.107	-0.078	27.847	0.000	0.000	0.000	0.000	0.000	0.000
219	X	154	ALA	0	-0.083	0.114	26.768	0.004	0.004	0.000	0.000	0.000	0.000
220	X	155	LEU	0	0.048	-0.102	28.528	-0.018	-0.018	0.000	0.000	0.000	0.000
221	X	155	LEU	0	-0.028	0.126	31.170	0.000	0.000	0.000	0.000	0.000	0.000
222	X	156	PRO	0	0.022	-0.129	31.123	0.010	0.010	0.000	0.000	0.000	0.000
223	X	157	HIS	0	0.041	0.019	33.013	0.000	0.000	0.000	0.000	0.000	0.000
224	X	157	HIS	0	-0.028	0.111	30.669	-0.014	-0.014	0.000	0.000	0.000	0.000
225	X	158	HIS	0	-0.003	-0.116	28.400	0.010	0.010	0.000	0.000	0.000	0.000
226	X	158	HIS	0	-0.045	0.138	27.398	-0.008	-0.008	0.000	0.000	0.000	0.000
227	X	159	GLY	0	0.087	-0.085	27.901	0.009	0.009	0.000	0.000	0.000	0.000
228	X	160	GLY	0	-0.036	-0.019	30.086	-0.017	-0.017	0.000	0.000	0.000	0.000
229	X	161	SER	0	0.104	0.022	29.651	0.009	0.009	0.000	0.000	0.000	0.000
230	X	161	SER	0	-0.035	0.079	32.310	0.001	0.001	0.000	0.000	0.000	0.000
231	X	162	GLY	0	-0.075	-0.134	29.111	-0.012	-0.012	0.000	0.000	0.000	0.000
232	X	163	ALA	0	0.074	0.031	25.343	0.000	0.000	0.000	0.000	0.000	0.000
233	X	163	ALA	0	-0.041	0.098	25.235	0.005	0.005	0.000	0.000	0.000	0.000
234	X	164	CYS	0	0.009	-0.117	23.856	-0.016	-0.016	0.000	0.000	0.000	0.000
235	X	164	CYS	0	-0.076	0.119	22.626	-0.003	-0.003	0.000	0.000	0.000	0.000
236	X	165	TYR	0	0.127	-0.108	22.612	0.036	0.036	0.000	0.000	0.000	0.000
237	X	165	TYR	0	-0.047	0.087	24.201	-0.008	-0.008	0.000	0.000	0.000	0.000
238	X	166	VAL	0	0.108	-0.107	19.151	-0.047	-0.047	0.000	0.000	0.000	0.000
239	X	166	VAL	0	-0.063	0.136	17.420	-0.001	-0.001	0.000	0.000	0.000	0.000
240	X	167	ALA	0	0.118	-0.104	19.957	0.062	0.062	0.000	0.000	0.000	0.000
241	X	167	ALA	0	-0.126	0.077	21.331	-0.007	-0.007	0.000	0.000	0.000	0.000
242	X	168	LEU	0	0.014	-0.144	16.042	-0.074	-0.074	0.000	0.000	0.000	0.000
243	X	168	LEU	0	-0.033	0.149	13.985	0.001	0.001	0.000	0.000	0.000	0.000
244	X	169	ARG	0	0.094	-0.141	16.126	0.010	0.010	0.000	0.000	0.000	0.000
245	X	169	ARG	1	0.713	0.978	13.920	-0.118	-0.118	0.000	0.000	0.000	0.000
246	X	170	LYS	0	-0.026	-0.092	14.591	0.066	0.066	0.000	0.000	0.000	0.000
247	X	170	LYS	1	0.830	0.918	16.774	-0.706	-0.706	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:40:ASP)