FMO DATABASE

FMODB ID: 534NZ

Calculation Name: 3AJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AJC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY63

Base Structure: X-ray

Registration Date: 2023-06-19

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2332445.582304
FMO2-HF: Nuclear repulsion	2249203.951306
FMO2-HF: Total energy	-83241.630998
FMO2-MP2: Total energy	-83486.652953

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:105:VAL)

Summations of interaction energy for fragment #1(A:105:VAL)

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.
-2.751	0.511	-0.016	-1.491	-1.756	0.007

Interaction energy analysis for fragmet #1(A:105:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.016

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	107	PRO	0	0.034	0.003	3.765	-2.379	0.633	-0.020	-1.455	-1.538	0.007
4	A	108	PHE	0	0.010	-0.002	5.475	0.314	0.314	0.000	0.000	0.000	0.000
5	A	109	SER	0	0.021	0.010	3.704	0.166	0.416	0.004	-0.036	-0.218	0.000
6	A	110	PHE	0	-0.020	0.008	5.689	0.193	0.193	0.000	0.000	0.000	0.000
7	A	111	VAL	0	0.021	0.001	7.896	0.130	0.130	0.000	0.000	0.000	0.000
8	A	112	ARG	1	0.846	0.917	9.860	0.155	0.155	0.000	0.000	0.000	0.000
9	A	113	ASP	-1	-0.926	-0.958	8.728	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	114	THR	0	-0.099	-0.043	11.888	0.008	0.008	0.000	0.000	0.000	0.000
11	A	115	ASP	-1	-0.899	-0.955	14.185	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	116	PRO	0	-0.011	-0.009	17.404	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	117	VAL	0	0.032	0.008	19.934	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	118	GLN	0	0.033	0.016	19.699	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	119	LEU	0	0.030	0.026	15.331	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	120	VAL	0	0.023	0.001	18.614	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	121	ASN	0	-0.079	-0.042	21.442	0.008	0.008	0.000	0.000	0.000	0.000
18	A	122	PHE	0	-0.003	-0.008	17.905	0.007	0.007	0.000	0.000	0.000	0.000
19	A	123	LEU	0	0.009	0.004	16.193	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	124	GLN	0	0.001	0.001	20.111	0.013	0.013	0.000	0.000	0.000	0.000
21	A	125	SER	0	-0.045	-0.011	23.182	0.013	0.013	0.000	0.000	0.000	0.000
22	A	126	GLU	-1	-0.883	-0.935	18.697	-0.334	-0.334	0.000	0.000	0.000	0.000
23	A	127	HIS	0	-0.009	0.000	21.850	0.009	0.009	0.000	0.000	0.000	0.000
24	A	128	PRO	0	0.068	0.012	21.567	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	129	GLN	0	0.020	0.026	20.182	0.010	0.010	0.000	0.000	0.000	0.000
26	A	130	THR	0	0.000	-0.010	16.828	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	131	ILE	0	0.003	0.007	16.895	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	132	ALA	0	-0.019	-0.017	17.544	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	133	VAL	0	-0.007	-0.011	13.392	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	134	VAL	0	0.004	0.013	12.530	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	135	LEU	0	0.022	0.007	13.020	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	136	SER	0	-0.054	-0.011	14.879	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	137	TYR	0	0.015	-0.014	8.645	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	138	LEU	0	-0.059	-0.010	10.012	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	139	ASP	-1	-0.836	-0.906	11.944	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	140	PRO	0	0.102	0.036	13.505	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	141	PRO	0	0.033	0.027	16.517	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	142	VAL	0	-0.035	-0.009	13.887	0.005	0.005	0.000	0.000	0.000	0.000
39	A	143	ALA	0	-0.001	-0.006	16.068	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	144	ALA	0	0.018	0.009	17.504	0.004	0.004	0.000	0.000	0.000	0.000
41	A	145	GLN	0	-0.029	-0.011	19.538	0.003	0.003	0.000	0.000	0.000	0.000
42	A	146	ILE	0	-0.030	-0.022	15.882	0.003	0.003	0.000	0.000	0.000	0.000
43	A	147	LEU	0	-0.011	-0.009	20.410	0.006	0.006	0.000	0.000	0.000	0.000
44	A	148	GLY	0	0.022	0.004	22.567	0.009	0.009	0.000	0.000	0.000	0.000
45	A	149	ALA	0	-0.057	-0.015	23.368	0.012	0.012	0.000	0.000	0.000	0.000
46	A	150	LEU	0	-0.043	-0.013	21.413	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	151	PRO	0	0.022	0.016	25.523	0.010	0.010	0.000	0.000	0.000	0.000
48	A	152	GLU	-1	-0.763	-0.856	28.653	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	153	GLU	-1	-0.947	-0.984	30.515	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	154	LEU	0	-0.061	-0.036	25.173	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	155	GLN	0	-0.016	-0.001	26.233	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	156	THR	0	0.069	0.025	26.488	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	157	GLU	-1	-0.825	-0.910	27.406	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	158	VAL	0	-0.012	-0.008	21.419	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	159	LEU	0	0.012	0.015	22.902	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	160	LYS	1	0.906	0.950	24.384	0.139	0.139	0.000	0.000	0.000	0.000
57	A	161	ARG	1	0.894	0.923	22.537	0.222	0.222	0.000	0.000	0.000	0.000
58	A	162	ILE	0	-0.010	0.018	19.081	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	163	ALA	0	-0.011	0.004	21.070	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	164	LEU	0	-0.056	-0.039	23.734	0.004	0.004	0.000	0.000	0.000	0.000
61	A	165	LEU	0	-0.031	0.007	16.373	0.000	0.000	0.000	0.000	0.000	0.000
62	A	166	GLU	-1	-0.827	-0.921	16.504	-0.451	-0.451	0.000	0.000	0.000	0.000
63	A	167	ARG	1	0.757	0.846	21.283	0.181	0.181	0.000	0.000	0.000	0.000
64	A	168	THR	0	-0.030	-0.027	23.658	0.028	0.028	0.000	0.000	0.000	0.000
65	A	169	SER	0	0.019	0.011	26.450	0.018	0.018	0.000	0.000	0.000	0.000
66	A	173	VAL	0	0.065	0.017	27.485	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	174	LYS	1	0.839	0.902	28.135	0.145	0.145	0.000	0.000	0.000	0.000
68	A	175	GLU	-1	-0.814	-0.861	22.517	-0.292	-0.292	0.000	0.000	0.000	0.000
69	A	176	ILE	0	0.021	0.016	23.280	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	177	GLU	-1	-0.846	-0.905	24.199	-0.154	-0.154	0.000	0.000	0.000	0.000
71	A	178	ARG	1	0.880	0.924	22.489	0.258	0.258	0.000	0.000	0.000	0.000
72	A	179	ASN	0	-0.059	-0.048	18.428	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	180	LEU	0	-0.026	-0.002	19.833	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	181	GLU	-1	-0.878	-0.948	21.688	-0.178	-0.178	0.000	0.000	0.000	0.000
75	A	182	LYS	1	0.892	0.962	15.096	0.495	0.495	0.000	0.000	0.000	0.000
76	A	183	LYS	1	0.849	0.924	16.282	0.352	0.352	0.000	0.000	0.000	0.000
77	A	184	ILE	0	-0.022	0.003	18.254	0.019	0.019	0.000	0.000	0.000	0.000
78	A	185	SER	0	-0.055	-0.034	20.706	0.013	0.013	0.000	0.000	0.000	0.000
79	A	186	GLY	0	-0.029	-0.004	14.558	0.014	0.014	0.000	0.000	0.000	0.000
80	A	195	VAL	0	-0.002	0.001	12.217	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	196	GLY	0	0.023	-0.001	14.493	0.025	0.025	0.000	0.000	0.000	0.000
82	A	197	GLY	0	-0.034	-0.008	17.556	0.017	0.017	0.000	0.000	0.000	0.000
83	A	198	ILE	0	0.006	-0.019	20.828	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	199	ASP	-1	-0.800	-0.880	19.957	-0.136	-0.136	0.000	0.000	0.000	0.000
85	A	200	THR	0	0.013	0.014	16.971	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	201	ALA	0	0.017	0.001	19.180	0.009	0.009	0.000	0.000	0.000	0.000
87	A	202	ALA	0	0.035	0.017	22.382	0.010	0.010	0.000	0.000	0.000	0.000
88	A	203	GLU	-1	-0.901	-0.950	18.204	-0.138	-0.138	0.000	0.000	0.000	0.000
89	A	204	ILE	0	-0.049	-0.023	18.065	0.009	0.009	0.000	0.000	0.000	0.000
90	A	205	MET	0	-0.026	-0.019	21.613	0.009	0.009	0.000	0.000	0.000	0.000
91	A	206	ASN	0	-0.034	-0.029	24.373	0.010	0.010	0.000	0.000	0.000	0.000
92	A	207	ASN	0	-0.102	-0.058	21.326	0.022	0.022	0.000	0.000	0.000	0.000
93	A	208	LEU	0	-0.004	0.020	23.897	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	209	ASP	-1	-0.844	-0.862	25.803	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	210	ARG	1	1.006	0.966	29.000	0.047	0.047	0.000	0.000	0.000	0.000
96	A	211	THR	0	-0.027	-0.025	31.930	0.001	0.001	0.000	0.000	0.000	0.000
97	A	212	THR	0	-0.015	-0.035	27.974	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	213	GLU	-1	-0.804	-0.880	28.729	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	214	LYS	1	0.820	0.870	30.062	0.071	0.071	0.000	0.000	0.000	0.000
100	A	215	LYS	1	0.843	0.915	32.700	0.092	0.092	0.000	0.000	0.000	0.000
101	A	216	ILE	0	-0.012	-0.007	27.111	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	217	MET	0	-0.017	0.002	30.641	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	218	ASP	-1	-0.898	-0.952	32.782	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	219	LYS	1	0.878	0.933	32.430	0.123	0.123	0.000	0.000	0.000	0.000
105	A	220	LEU	0	-0.023	-0.017	28.976	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	221	VAL	0	-0.015	-0.007	33.659	0.001	0.001	0.000	0.000	0.000	0.000
107	A	222	GLN	0	-0.046	-0.025	36.714	0.003	0.003	0.000	0.000	0.000	0.000
108	A	223	GLU	-1	-0.950	-0.969	35.099	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	224	ASN	0	-0.126	-0.070	32.652	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	225	PRO	0	0.068	0.026	34.082	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	226	GLU	-1	-0.912	-0.949	34.132	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	227	LEU	0	0.004	0.006	27.423	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	228	ALA	0	-0.023	-0.017	30.322	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	229	ASP	-1	-0.783	-0.893	31.882	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	230	GLU	-1	-0.783	-0.868	28.505	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	231	ILE	0	-0.022	-0.033	26.398	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	232	ARG	1	0.854	0.914	28.325	0.082	0.082	0.000	0.000	0.000	0.000
118	A	233	ARG	1	0.770	0.874	30.550	0.077	0.077	0.000	0.000	0.000	0.000
119	A	234	ARG	1	0.765	0.871	23.575	0.127	0.127	0.000	0.000	0.000	0.000
120	A	235	MET	0	-0.059	-0.009	25.985	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	236	PHE	0	0.004	0.032	27.637	0.007	0.007	0.000	0.000	0.000	0.000
122	A	237	VAL	0	0.030	0.013	25.957	0.001	0.001	0.000	0.000	0.000	0.000
123	A	238	PHE	0	0.068	0.016	27.889	0.004	0.004	0.000	0.000	0.000	0.000
124	A	239	GLU	-1	-0.748	-0.873	29.828	0.000	0.000	0.000	0.000	0.000	0.000
125	A	240	ASP	-1	-0.837	-0.912	31.201	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	241	ILE	0	-0.013	0.000	32.528	0.000	0.000	0.000	0.000	0.000	0.000
127	A	242	LEU	0	-0.038	-0.013	35.481	0.001	0.001	0.000	0.000	0.000	0.000
128	A	243	LYS	1	0.837	0.906	35.409	0.035	0.035	0.000	0.000	0.000	0.000
129	A	244	LEU	0	0.004	0.028	36.209	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	245	ASP	-1	-0.789	-0.878	39.969	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	246	ASP	-1	-0.794	-0.915	42.852	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	247	ARG	1	0.835	0.920	44.291	0.012	0.012	0.000	0.000	0.000	0.000
133	A	248	SER	0	0.068	0.015	40.520	0.000	0.000	0.000	0.000	0.000	0.000
134	A	249	ILE	0	-0.003	0.005	39.178	0.001	0.001	0.000	0.000	0.000	0.000
135	A	250	GLN	0	-0.028	-0.019	40.230	0.001	0.001	0.000	0.000	0.000	0.000
136	A	251	LEU	0	-0.066	-0.026	40.649	0.003	0.003	0.000	0.000	0.000	0.000
137	A	252	VAL	0	0.065	0.022	35.524	0.001	0.001	0.000	0.000	0.000	0.000
138	A	253	LEU	0	0.003	-0.001	37.550	0.002	0.002	0.000	0.000	0.000	0.000
139	A	254	ARG	1	0.787	0.912	39.112	0.014	0.014	0.000	0.000	0.000	0.000
140	A	255	GLU	-1	-0.836	-0.896	36.241	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	256	VAL	0	-0.034	-0.008	33.332	0.001	0.001	0.000	0.000	0.000	0.000
142	A	257	ASH	0	-0.097	-0.077	31.942	0.004	0.004	0.000	0.000	0.000	0.000
143	A	258	THR	0	0.050	0.001	34.963	0.000	0.000	0.000	0.000	0.000	0.000
144	A	259	ARG	1	0.967	0.990	28.810	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	260	ASP	-1	-0.750	-0.838	28.862	0.034	0.034	0.000	0.000	0.000	0.000
146	A	261	LEU	0	0.031	0.019	31.156	0.000	0.000	0.000	0.000	0.000	0.000
147	A	262	ALA	0	0.013	-0.009	33.429	0.000	0.000	0.000	0.000	0.000	0.000
148	A	263	LEU	0	-0.038	-0.021	27.435	0.002	0.002	0.000	0.000	0.000	0.000
149	A	264	ALA	0	0.040	0.019	29.000	0.001	0.001	0.000	0.000	0.000	0.000
150	A	265	LEU	0	0.002	0.004	30.050	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	266	LYS	1	0.850	0.936	30.003	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	267	GLY	0	0.008	0.009	28.371	0.005	0.005	0.000	0.000	0.000	0.000
153	A	268	ALA	0	-0.003	0.018	29.348	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	269	SER	0	-0.009	-0.032	32.232	0.005	0.005	0.000	0.000	0.000	0.000
155	A	270	ASP	-1	-0.850	-0.930	34.784	0.019	0.019	0.000	0.000	0.000	0.000
156	A	271	GLU	-1	-0.941	-0.962	38.187	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	272	LEU	0	0.009	0.007	33.365	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	273	LYS	1	0.770	0.861	34.795	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	274	GLU	-1	-0.916	-0.963	38.112	0.008	0.008	0.000	0.000	0.000	0.000
160	A	275	LYS	1	0.818	0.918	40.135	0.014	0.014	0.000	0.000	0.000	0.000
161	A	276	ILE	0	0.055	0.032	35.604	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	277	PHE	0	0.023	-0.006	40.068	0.001	0.001	0.000	0.000	0.000	0.000
163	A	278	LYS	1	0.799	0.910	42.426	0.004	0.004	0.000	0.000	0.000	0.000
164	A	279	ASN	0	-0.051	-0.040	42.744	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	280	MET	0	0.004	0.039	39.739	0.000	0.000	0.000	0.000	0.000	0.000
166	A	281	SER	0	-0.016	-0.004	44.167	0.001	0.001	0.000	0.000	0.000	0.000
167	A	282	LYS	1	1.011	0.979	46.085	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	283	ARG	1	0.980	0.985	46.150	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	284	ALA	0	0.021	0.017	42.276	0.002	0.002	0.000	0.000	0.000	0.000
170	A	285	ALA	0	0.043	0.024	42.512	0.002	0.002	0.000	0.000	0.000	0.000
171	A	286	ALA	0	-0.031	-0.014	43.410	0.002	0.002	0.000	0.000	0.000	0.000
172	A	287	LEU	0	0.026	0.012	41.539	0.002	0.002	0.000	0.000	0.000	0.000
173	A	288	LEU	0	-0.004	-0.001	36.992	0.003	0.003	0.000	0.000	0.000	0.000
174	A	289	LYS	1	0.928	0.953	39.522	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	290	ASP	-1	-0.868	-0.933	41.300	0.034	0.034	0.000	0.000	0.000	0.000
176	A	291	GLU	-1	-0.888	-0.950	34.401	0.054	0.054	0.000	0.000	0.000	0.000
177	A	292	LEU	0	-0.060	-0.053	35.355	0.004	0.004	0.000	0.000	0.000	0.000
178	A	293	GLU	-1	-1.000	-0.990	37.461	0.038	0.038	0.000	0.000	0.000	0.000
179	A	294	TYR	0	-0.071	-0.021	38.649	0.004	0.004	0.000	0.000	0.000	0.000
180	A	295	MET	0	-0.064	0.009	32.089	0.005	0.005	0.000	0.000	0.000	0.000
181	A	296	GLY	0	0.002	0.001	33.657	0.006	0.006	0.000	0.000	0.000	0.000
182	A	297	PRO	0	-0.060	-0.057	29.318	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	298	VAL	0	0.006	0.005	27.061	0.003	0.003	0.000	0.000	0.000	0.000
184	A	299	ARG	1	0.936	0.973	20.337	-0.206	-0.206	0.000	0.000	0.000	0.000
185	A	300	LEU	0	0.056	0.028	20.656	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	301	LYN	0	0.048	0.010	17.983	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	302	ASP	-1	-0.841	-0.929	20.600	0.104	0.104	0.000	0.000	0.000	0.000
188	A	303	VAL	0	-0.055	-0.028	23.728	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	304	GLU	-1	-0.901	-0.951	20.574	0.008	0.008	0.000	0.000	0.000	0.000
190	A	305	GLU	-1	-0.889	-0.934	21.525	0.043	0.043	0.000	0.000	0.000	0.000
191	A	306	ALA	0	-0.018	0.002	23.246	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	307	GLN	0	-0.037	-0.032	25.918	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	308	GLN	0	0.040	0.021	21.196	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	309	LYS	1	0.752	0.863	25.234	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	310	ILE	0	-0.029	-0.015	27.543	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	311	ILE	0	0.033	0.022	26.372	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	312	ASN	0	-0.007	-0.002	24.638	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	313	ILE	0	-0.060	-0.014	28.892	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	314	ILE	0	0.020	0.007	32.231	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	315	ARG	1	0.948	0.964	26.275	0.070	0.070	0.000	0.000	0.000	0.000
201	A	316	ARG	1	0.829	0.893	31.949	0.022	0.022	0.000	0.000	0.000	0.000
202	A	317	LEU	0	-0.024	-0.024	33.689	0.000	0.000	0.000	0.000	0.000	0.000
203	A	318	GLU	-1	-0.835	-0.913	33.128	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	319	GLU	-1	-0.863	-0.895	32.184	-0.076	-0.076	0.000	0.000	0.000	0.000
205	A	320	ALA	0	-0.090	-0.034	36.355	0.000	0.000	0.000	0.000	0.000	0.000
206	A	321	GLY	0	-0.031	-0.023	39.168	0.003	0.003	0.000	0.000	0.000	0.000
207	A	322	GLU	-1	-0.986	-0.990	40.522	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	323	ILE	0	-0.031	-0.020	36.656	0.003	0.003	0.000	0.000	0.000	0.000
209	A	324	VAL	0	-0.024	-0.010	40.364	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	325	ILE	0	-0.005	0.000	37.492	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:105:VAL)