FMO DATABASE

FMODB ID: G6MY1

Calculation Name: 4PN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PN7

Chain ID: A

ChEMBL ID:

UniProt ID: G0RXV8

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2299278.126528
FMO2-HF: Nuclear repulsion	2221946.18534
FMO2-HF: Total energy	-77331.941188
FMO2-MP2: Total energy	-77561.566835

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(A:17:ASN)

Summations of interaction energy for fragment #1(A:17:ASN)

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.
-2.852	1.223	0.111	-1.739	-2.446	0.007

Interaction energy analysis for fragmet #1(A:17:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.026

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	A	19	ASP	-1	-0.803	-0.892	2.733	-7.173	-3.480	0.111	-1.693	-2.111	0.007
4	A	20	ASP	-1	-0.911	-0.938	4.179	2.803	3.185	0.000	-0.046	-0.335	0.000
5	A	21	ILE	0	-0.031	-0.024	6.104	0.652	0.652	0.000	0.000	0.000	0.000
6	A	22	PRO	0	0.001	0.004	8.268	-0.416	-0.416	0.000	0.000	0.000	0.000
7	A	23	SER	0	0.016	0.017	10.388	0.309	0.309	0.000	0.000	0.000	0.000
8	A	24	LEU	0	-0.003	0.004	12.368	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.955	0.976	12.419	0.899	0.899	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.019	-0.018	16.898	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	27	ILE	0	0.010	0.005	19.198	0.006	0.006	0.000	0.000	0.000	0.000
12	A	28	ILE	0	-0.011	-0.012	22.321	0.023	0.023	0.000	0.000	0.000	0.000
13	A	29	ILE	0	0.009	-0.011	25.779	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	30	ASP	-1	-0.747	-0.841	27.961	-0.169	-0.169	0.000	0.000	0.000	0.000
15	A	31	THR	0	-0.009	-0.015	31.026	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.012	-0.012	33.774	0.007	0.007	0.000	0.000	0.000	0.000
17	A	33	PRO	0	0.054	0.026	36.671	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.901	0.935	39.162	0.112	0.112	0.000	0.000	0.000	0.000
19	A	35	ALA	0	-0.021	-0.002	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	36	TRP	0	-0.011	-0.048	29.596	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.036	-0.014	36.318	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	38	ALA	0	-0.047	-0.027	38.511	0.000	0.000	0.000	0.000	0.000	0.000
23	A	39	LEU	0	-0.005	0.011	32.423	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	40	ALA	0	-0.007	0.006	35.715	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.883	-0.931	37.578	-0.199	-0.199	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.020	-0.008	33.130	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	43	LEU	0	-0.078	-0.049	28.894	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	44	PRO	0	0.078	0.037	32.940	0.002	0.002	0.000	0.000	0.000	0.000
29	A	45	LEU	0	0.068	0.037	31.365	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	46	SER	0	0.005	-0.004	31.265	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	47	LYS	1	0.924	0.951	27.034	0.389	0.389	0.000	0.000	0.000	0.000
32	A	48	ALA	0	0.020	0.010	27.854	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	49	ILE	0	0.015	0.004	26.471	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	50	ALA	0	0.022	0.014	25.933	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	51	ASN	0	0.027	0.006	23.873	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	52	ILE	0	0.026	0.013	22.034	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	53	LEU	0	0.002	0.005	21.277	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	54	ILE	0	-0.018	-0.005	19.441	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	55	PHE	0	-0.008	-0.005	15.271	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	56	VAL	0	0.005	0.002	16.349	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	57	ASN	0	-0.008	-0.006	16.447	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	58	ALA	0	0.009	0.010	13.974	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	59	HIS	0	-0.007	-0.002	12.246	-0.354	-0.354	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.066	-0.038	11.752	-0.227	-0.227	0.000	0.000	0.000	0.000
45	A	61	ALA	0	0.000	0.008	11.682	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	62	PHE	0	-0.059	-0.024	7.811	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	63	SER	0	0.040	0.026	5.734	-0.822	-0.822	0.000	0.000	0.000	0.000
48	A	64	ASN	0	-0.002	-0.004	7.082	0.911	0.911	0.000	0.000	0.000	0.000
49	A	65	SER	0	-0.115	-0.071	7.087	0.471	0.471	0.000	0.000	0.000	0.000
50	A	66	ASN	0	0.016	0.014	9.282	0.396	0.396	0.000	0.000	0.000	0.000
51	A	67	GLN	0	-0.080	-0.057	11.550	0.125	0.125	0.000	0.000	0.000	0.000
52	A	68	VAL	0	-0.027	-0.013	15.340	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	69	ALA	0	-0.048	-0.015	18.376	0.053	0.053	0.000	0.000	0.000	0.000
54	A	70	ILE	0	-0.009	-0.002	21.970	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	71	ILE	0	0.000	-0.003	24.731	0.027	0.027	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.065	0.043	27.793	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	73	SER	0	-0.068	-0.055	30.678	0.021	0.021	0.000	0.000	0.000	0.000
58	A	74	HIS	0	0.093	0.063	32.253	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.027	-0.042	35.757	0.003	0.003	0.000	0.000	0.000	0.000
60	A	76	ASN	0	-0.024	-0.024	38.811	0.003	0.003	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.873	0.944	37.224	0.147	0.147	0.000	0.000	0.000	0.000
62	A	78	ALA	0	-0.016	0.003	32.203	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	79	VAL	0	0.014	-0.004	32.695	0.011	0.011	0.000	0.000	0.000	0.000
64	A	80	TRP	0	-0.030	-0.011	24.943	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.008	0.007	27.816	0.005	0.005	0.000	0.000	0.000	0.000
66	A	82	TYR	0	0.047	0.028	21.673	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	83	PRO	0	0.009	-0.018	23.886	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.039	-0.029	26.312	0.017	0.017	0.000	0.000	0.000	0.000
69	A	85	PRO	0	0.029	0.032	29.489	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	106	ILE	0	-0.027	-0.026	19.857	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	107	GLY	0	0.045	0.022	19.145	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	108	LYS	1	0.959	0.990	12.120	0.723	0.723	0.000	0.000	0.000	0.000
73	A	109	TYR	0	0.079	0.049	13.641	0.092	0.092	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.017	0.001	15.329	0.061	0.061	0.000	0.000	0.000	0.000
75	A	111	GLN	0	-0.028	-0.021	18.218	0.047	0.047	0.000	0.000	0.000	0.000
76	A	112	PHE	0	0.066	0.032	18.806	0.038	0.038	0.000	0.000	0.000	0.000
77	A	113	ALA	0	0.044	0.020	20.723	0.039	0.039	0.000	0.000	0.000	0.000
78	A	114	GLN	0	-0.030	-0.024	23.678	0.031	0.031	0.000	0.000	0.000	0.000
79	A	115	ILE	0	-0.010	0.007	20.027	0.032	0.032	0.000	0.000	0.000	0.000
80	A	116	GLU	-1	-0.924	-0.965	24.116	-0.440	-0.440	0.000	0.000	0.000	0.000
81	A	117	LYS	1	0.941	0.967	25.867	0.352	0.352	0.000	0.000	0.000	0.000
82	A	118	SER	0	-0.011	-0.022	27.298	0.027	0.027	0.000	0.000	0.000	0.000
83	A	119	LEU	0	0.007	0.034	25.414	0.021	0.021	0.000	0.000	0.000	0.000
84	A	120	LEU	0	-0.012	-0.012	28.808	0.020	0.020	0.000	0.000	0.000	0.000
85	A	121	SER	0	-0.038	-0.013	31.406	0.022	0.022	0.000	0.000	0.000	0.000
86	A	122	SER	0	0.029	-0.013	31.048	0.018	0.018	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.018	-0.007	30.491	0.013	0.013	0.000	0.000	0.000	0.000
88	A	124	ARG	1	0.913	0.962	33.793	0.237	0.237	0.000	0.000	0.000	0.000
89	A	125	ALA	0	0.089	0.044	36.857	0.009	0.009	0.000	0.000	0.000	0.000
90	A	126	LEU	0	-0.009	-0.002	34.088	0.009	0.009	0.000	0.000	0.000	0.000
91	A	127	MET	0	-0.071	-0.044	36.768	0.007	0.007	0.000	0.000	0.000	0.000
92	A	128	ASP	-1	-0.932	-0.961	39.412	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.909	-0.930	41.495	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	130	THR	0	-0.115	-0.057	40.892	0.005	0.005	0.000	0.000	0.000	0.000
95	A	131	THR	0	-0.007	-0.027	43.225	0.006	0.006	0.000	0.000	0.000	0.000
96	A	132	PRO	0	0.046	-0.012	45.962	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	133	SER	0	0.043	0.021	46.843	0.000	0.000	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.767	-0.814	42.017	-0.121	-0.121	0.000	0.000	0.000	0.000
99	A	135	LEU	0	-0.023	-0.004	42.653	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.885	-0.920	44.595	-0.103	-0.103	0.000	0.000	0.000	0.000
101	A	137	THR	0	-0.069	-0.026	40.737	0.007	0.007	0.000	0.000	0.000	0.000
102	A	138	THR	0	0.006	0.008	40.623	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	139	THR	0	0.014	0.014	37.861	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	140	THR	0	0.025	0.011	32.981	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	141	GLN	0	-0.010	0.011	35.400	0.010	0.010	0.000	0.000	0.000	0.000
106	A	142	ILE	0	0.066	0.018	28.071	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	143	SER	0	0.008	0.012	30.796	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	144	GLY	0	0.031	0.026	32.183	0.005	0.005	0.000	0.000	0.000	0.000
109	A	145	ALA	0	0.027	-0.002	29.135	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	146	LEU	0	0.021	0.000	25.839	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	147	THR	0	-0.015	-0.010	27.694	0.010	0.010	0.000	0.000	0.000	0.000
112	A	148	LEU	0	-0.031	-0.008	29.409	0.006	0.006	0.000	0.000	0.000	0.000
113	A	149	ALA	0	0.017	0.002	24.209	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	150	LEU	0	-0.014	-0.011	24.039	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	151	ALA	0	-0.008	0.009	25.832	0.018	0.018	0.000	0.000	0.000	0.000
116	A	152	HIS	0	0.042	0.012	21.443	0.041	0.041	0.000	0.000	0.000	0.000
117	A	153	ILE	0	0.027	0.026	20.112	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	154	ASN	0	0.012	0.015	21.666	0.036	0.036	0.000	0.000	0.000	0.000
119	A	155	LYS	1	0.929	0.965	23.687	0.182	0.182	0.000	0.000	0.000	0.000
120	A	156	THR	0	-0.058	-0.050	18.254	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	157	ALA	0	0.016	0.009	19.014	0.003	0.003	0.000	0.000	0.000	0.000
122	A	158	LEU	0	0.013	0.007	20.100	0.030	0.030	0.000	0.000	0.000	0.000
123	A	159	SER	0	0.008	0.004	21.197	0.010	0.010	0.000	0.000	0.000	0.000
124	A	160	LEU	0	-0.020	0.003	14.301	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	161	THR	0	-0.031	-0.027	18.292	0.032	0.032	0.000	0.000	0.000	0.000
126	A	162	ALA	0	-0.004	0.013	19.765	0.026	0.026	0.000	0.000	0.000	0.000
127	A	163	SER	0	-0.015	-0.013	17.757	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	164	ASN	0	-0.034	-0.013	14.605	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	165	THR	0	-0.042	-0.041	18.132	0.030	0.030	0.000	0.000	0.000	0.000
130	A	166	ALA	0	-0.045	0.006	21.275	0.003	0.003	0.000	0.000	0.000	0.000
131	A	167	ALA	0	0.001	0.001	18.931	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	168	ALA	0	-0.023	-0.006	20.864	0.008	0.008	0.000	0.000	0.000	0.000
133	A	198	ALA	0	0.006	0.003	10.401	0.014	0.014	0.000	0.000	0.000	0.000
134	A	199	GLY	0	-0.007	-0.006	12.155	-0.180	-0.180	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.031	-0.020	12.925	0.034	0.034	0.000	0.000	0.000	0.000
136	A	201	HIS	0	-0.022	0.004	11.722	0.155	0.155	0.000	0.000	0.000	0.000
137	A	202	ALA	0	-0.003	-0.013	13.719	-0.154	-0.154	0.000	0.000	0.000	0.000
138	A	203	ARG	1	0.875	0.921	13.713	0.316	0.316	0.000	0.000	0.000	0.000
139	A	204	ILE	0	-0.014	0.000	17.065	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	205	LEU	0	-0.009	0.012	18.513	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	206	ILE	0	-0.014	-0.004	20.916	0.005	0.005	0.000	0.000	0.000	0.000
142	A	207	ILE	0	0.000	0.003	23.104	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	208	SER	0	-0.023	-0.014	26.125	0.023	0.023	0.000	0.000	0.000	0.000
144	A	209	VAL	0	-0.002	-0.017	29.284	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	210	SER	0	-0.001	-0.025	32.582	0.013	0.013	0.000	0.000	0.000	0.000
146	A	211	ASP	-1	-0.870	-0.928	34.476	-0.134	-0.134	0.000	0.000	0.000	0.000
147	A	212	SER	0	-0.035	-0.019	34.624	0.000	0.000	0.000	0.000	0.000	0.000
148	A	213	SER	0	0.038	0.013	36.861	0.006	0.006	0.000	0.000	0.000	0.000
149	A	214	ALA	0	0.066	0.019	39.458	0.001	0.001	0.000	0.000	0.000	0.000
150	A	215	ALA	0	0.014	0.014	41.097	0.004	0.004	0.000	0.000	0.000	0.000
151	A	216	GLN	0	-0.002	-0.009	36.886	0.001	0.001	0.000	0.000	0.000	0.000
152	A	217	TYR	0	-0.009	0.009	35.839	0.000	0.000	0.000	0.000	0.000	0.000
153	A	218	ILE	0	0.051	0.016	36.145	0.000	0.000	0.000	0.000	0.000	0.000
154	A	219	PRO	0	0.015	0.003	36.199	0.002	0.002	0.000	0.000	0.000	0.000
155	A	220	THR	0	-0.023	-0.030	31.571	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	221	MET	0	0.013	0.004	31.562	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	222	ASN	0	-0.012	0.009	31.900	0.017	0.017	0.000	0.000	0.000	0.000
158	A	223	ALA	0	0.013	0.009	29.506	0.007	0.007	0.000	0.000	0.000	0.000
159	A	224	VAL	0	0.000	-0.003	27.113	0.001	0.001	0.000	0.000	0.000	0.000
160	A	225	PHE	0	0.007	-0.012	26.929	0.008	0.008	0.000	0.000	0.000	0.000
161	A	226	ALA	0	-0.009	0.012	28.274	0.020	0.020	0.000	0.000	0.000	0.000
162	A	227	ALA	0	0.017	0.006	23.445	0.017	0.017	0.000	0.000	0.000	0.000
163	A	228	ALA	0	0.021	0.010	23.165	0.021	0.021	0.000	0.000	0.000	0.000
164	A	229	HIS	0	-0.020	0.005	23.621	0.035	0.035	0.000	0.000	0.000	0.000
165	A	230	ALA	0	-0.044	-0.019	22.750	0.033	0.033	0.000	0.000	0.000	0.000
166	A	231	ARG	1	0.861	0.929	18.792	-0.250	-0.250	0.000	0.000	0.000	0.000
167	A	232	ILE	0	-0.021	-0.002	18.428	0.009	0.009	0.000	0.000	0.000	0.000
168	A	233	ALA	0	0.009	0.006	17.102	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	234	ILE	0	0.003	-0.012	19.156	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	235	ASP	-1	-0.790	-0.878	16.986	-0.370	-0.370	0.000	0.000	0.000	0.000
171	A	236	THR	0	-0.023	-0.019	20.585	0.003	0.003	0.000	0.000	0.000	0.000
172	A	237	LEU	0	-0.006	0.006	22.513	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	238	ALA	0	-0.016	-0.011	24.514	0.006	0.006	0.000	0.000	0.000	0.000
174	A	239	LEU	0	-0.006	-0.004	26.599	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	240	ARG	1	0.926	0.960	29.818	0.177	0.177	0.000	0.000	0.000	0.000
176	A	241	GLY	0	0.009	0.022	32.813	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	242	SER	0	-0.032	-0.026	34.033	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	243	ALA	0	0.033	0.013	31.156	0.011	0.011	0.000	0.000	0.000	0.000
179	A	244	THR	0	0.042	0.009	31.331	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	245	PHE	0	0.013	-0.001	31.678	0.004	0.004	0.000	0.000	0.000	0.000
181	A	246	LEU	0	0.030	0.003	27.716	0.007	0.007	0.000	0.000	0.000	0.000
182	A	247	GLU	-1	-0.791	-0.849	26.978	-0.145	-0.145	0.000	0.000	0.000	0.000
183	A	248	GLN	0	-0.033	-0.030	27.358	0.006	0.006	0.000	0.000	0.000	0.000
184	A	249	ALA	0	0.027	0.012	26.678	0.015	0.015	0.000	0.000	0.000	0.000
185	A	250	SER	0	-0.029	-0.001	22.748	0.006	0.006	0.000	0.000	0.000	0.000
186	A	251	PHE	0	-0.011	0.008	22.977	0.015	0.015	0.000	0.000	0.000	0.000
187	A	252	ILE	0	-0.015	-0.004	24.710	0.022	0.022	0.000	0.000	0.000	0.000
188	A	253	THR	0	-0.072	-0.054	21.943	0.018	0.018	0.000	0.000	0.000	0.000
189	A	254	ARG	1	0.908	0.957	19.498	-0.124	-0.124	0.000	0.000	0.000	0.000
190	A	255	GLY	0	-0.019	0.000	18.593	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	256	THR	0	-0.023	-0.014	17.249	0.041	0.041	0.000	0.000	0.000	0.000
192	A	257	PHE	0	0.026	0.005	20.127	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	258	ILE	0	-0.021	-0.002	19.907	0.000	0.000	0.000	0.000	0.000	0.000
194	A	259	ARG	1	0.825	0.879	24.359	0.156	0.156	0.000	0.000	0.000	0.000
195	A	260	ALA	0	-0.015	-0.003	26.556	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	261	ALA	0	0.028	0.020	27.784	0.018	0.018	0.000	0.000	0.000	0.000
197	A	262	GLU	-1	-0.932	-0.967	28.892	-0.273	-0.273	0.000	0.000	0.000	0.000
198	A	263	PRO	0	0.038	0.013	28.490	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	264	ARG	1	0.879	0.931	28.618	0.233	0.233	0.000	0.000	0.000	0.000
200	A	265	GLY	0	-0.001	0.013	26.018	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	266	LEU	0	-0.023	-0.006	24.058	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	267	LEU	0	-0.001	-0.012	19.722	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	268	GLN	0	0.015	0.002	19.864	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	269	TYR	0	0.037	0.018	19.346	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	270	LEU	0	-0.041	-0.024	18.871	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	271	MET	0	-0.054	-0.015	13.533	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	272	PHE	0	-0.031	-0.024	14.414	-0.127	-0.127	0.000	0.000	0.000	0.000
208	A	273	GLY	0	0.009	0.025	15.899	0.025	0.025	0.000	0.000	0.000	0.000
209	A	274	PHE	0	-0.031	-0.016	12.540	0.068	0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASN)