FMO DATABASE

FMODB ID: 1N91Z

Calculation Name: 3F56-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F56

Chain ID: A

ChEMBL ID:

UniProt ID: Q7V2D3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2286412.552837
FMO2-HF: Nuclear repulsion	2207134.249144
FMO2-HF: Total energy	-79278.303693
FMO2-MP2: Total energy	-79506.918126

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:50:GLN)

Summations of interaction energy for fragment #1(A:50: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.
-11.648	-5.314	0.317	-2.682	-3.97	-0.009

Interaction energy analysis for fragmet #1(A:50:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.042

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	52	GLU	-1	-0.853	-0.906	2.908	-4.579	0.132	0.188	-2.050	-2.849	-0.012
4	A	53	GLN	0	-0.103	-0.042	3.877	0.765	1.386	0.000	-0.136	-0.485	0.000
5	A	54	ILE	0	-0.062	-0.036	5.564	0.551	0.551	0.000	0.000	0.000	0.000
6	A	55	GLU	-1	-0.848	-0.900	7.675	0.181	0.181	0.000	0.000	0.000	0.000
7	A	56	LEU	0	-0.020	-0.023	11.357	0.038	0.038	0.000	0.000	0.000	0.000
8	A	57	ARG	1	0.913	0.961	13.680	-0.152	-0.152	0.000	0.000	0.000	0.000
9	A	58	THR	0	0.006	0.004	16.434	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	59	TYR	0	0.014	0.012	17.553	0.010	0.010	0.000	0.000	0.000	0.000
11	A	60	VAL	0	0.001	-0.004	19.560	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	61	PHE	0	0.003	0.004	23.020	0.006	0.006	0.000	0.000	0.000	0.000
13	A	62	LEU	0	-0.049	-0.025	24.941	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.794	-0.885	28.331	0.046	0.046	0.000	0.000	0.000	0.000
15	A	64	SER	0	-0.021	-0.005	30.449	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	65	LEU	0	-0.024	-0.003	29.676	0.000	0.000	0.000	0.000	0.000	0.000
17	A	66	GLN	0	0.005	0.015	33.061	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	67	PRO	0	0.048	0.008	35.907	0.004	0.004	0.000	0.000	0.000	0.000
19	A	68	GLN	0	-0.008	-0.010	37.619	0.004	0.004	0.000	0.000	0.000	0.000
20	A	69	LEU	0	0.002	0.003	30.541	0.004	0.004	0.000	0.000	0.000	0.000
21	A	70	ALA	0	-0.011	0.001	32.919	0.006	0.006	0.000	0.000	0.000	0.000
22	A	71	ALA	0	0.010	0.010	33.808	0.004	0.004	0.000	0.000	0.000	0.000
23	A	72	TYR	0	-0.049	-0.034	30.490	0.004	0.004	0.000	0.000	0.000	0.000
24	A	73	MET	0	-0.040	-0.023	25.958	0.005	0.005	0.000	0.000	0.000	0.000
25	A	74	GLY	0	0.003	-0.007	29.910	0.007	0.007	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.077	-0.036	32.084	0.001	0.001	0.000	0.000	0.000	0.000
27	A	76	VAL	0	-0.023	-0.012	28.496	0.003	0.003	0.000	0.000	0.000	0.000
28	A	77	SER	0	-0.089	-0.024	26.360	0.012	0.012	0.000	0.000	0.000	0.000
29	A	78	ARG	1	0.902	0.935	24.694	-0.132	-0.132	0.000	0.000	0.000	0.000
30	A	79	GLY	0	-0.008	0.018	25.347	0.006	0.006	0.000	0.000	0.000	0.000
31	A	80	PHE	0	-0.087	-0.058	25.465	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	81	LEU	0	0.016	0.008	28.383	0.003	0.003	0.000	0.000	0.000	0.000
33	A	82	PRO	0	0.005	0.013	29.856	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	83	ILE	0	-0.041	-0.029	31.460	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	84	PRO	0	0.016	-0.012	33.880	0.001	0.001	0.000	0.000	0.000	0.000
36	A	85	GLY	0	-0.035	-0.015	35.184	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	86	ASP	-1	-0.836	-0.909	30.224	0.061	0.061	0.000	0.000	0.000	0.000
38	A	87	SER	0	-0.025	-0.023	27.625	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	88	CYS	0	-0.043	-0.041	25.690	0.010	0.010	0.000	0.000	0.000	0.000
40	A	89	LEU	0	-0.023	0.011	18.603	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	90	TRP	0	0.036	0.004	20.870	0.015	0.015	0.000	0.000	0.000	0.000
42	A	91	MET	0	-0.023	-0.018	15.776	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.806	-0.906	16.311	0.171	0.171	0.000	0.000	0.000	0.000
44	A	93	VAL	0	-0.016	-0.015	10.813	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	94	SER	0	0.000	0.019	11.285	0.040	0.040	0.000	0.000	0.000	0.000
46	A	95	PRO	0	0.097	0.040	6.746	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	96	GLY	0	0.068	0.026	9.799	0.078	0.078	0.000	0.000	0.000	0.000
48	A	97	MET	0	-0.003	-0.018	9.923	0.002	0.002	0.000	0.000	0.000	0.000
49	A	98	ALA	0	0.011	0.008	6.990	0.207	0.207	0.000	0.000	0.000	0.000
50	A	99	VAL	0	0.027	0.015	8.519	0.038	0.038	0.000	0.000	0.000	0.000
51	A	100	HIS	0	0.015	0.023	10.960	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	101	ARG	1	0.927	0.981	2.692	-8.139	-7.137	0.129	-0.496	-0.636	0.003
53	A	102	VAL	0	0.028	0.015	10.001	-0.144	-0.144	0.000	0.000	0.000	0.000
54	A	103	THR	0	0.003	-0.021	11.822	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	104	ASP	-1	-0.878	-0.933	12.679	0.351	0.351	0.000	0.000	0.000	0.000
56	A	105	ILE	0	-0.007	-0.008	9.005	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	106	ALA	0	0.001	0.001	13.515	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	107	LEU	0	-0.012	-0.014	16.511	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	108	LYS	1	0.819	0.904	15.249	-0.310	-0.310	0.000	0.000	0.000	0.000
60	A	109	ALA	0	-0.012	0.015	17.103	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	110	SER	0	-0.027	-0.040	19.012	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	111	ASN	0	-0.011	-0.002	22.422	0.013	0.013	0.000	0.000	0.000	0.000
63	A	112	VAL	0	-0.013	0.016	21.033	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	113	ARG	1	0.907	0.956	23.772	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	114	LEU	0	0.028	0.013	19.329	0.001	0.001	0.000	0.000	0.000	0.000
66	A	115	GLY	0	0.046	0.006	22.958	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	116	GLN	0	0.051	0.007	21.850	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	117	MET	0	-0.019	-0.006	16.887	0.026	0.026	0.000	0.000	0.000	0.000
69	A	118	ILE	0	-0.041	-0.006	18.550	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	119	VAL	0	-0.008	-0.009	14.554	0.019	0.019	0.000	0.000	0.000	0.000
71	A	120	GLU	-1	-0.833	-0.910	17.154	0.160	0.160	0.000	0.000	0.000	0.000
72	A	121	ARG	1	0.909	0.945	17.649	-0.141	-0.141	0.000	0.000	0.000	0.000
73	A	122	ALA	0	-0.036	-0.015	15.834	0.012	0.012	0.000	0.000	0.000	0.000
74	A	123	PHE	0	0.016	0.006	14.294	0.016	0.016	0.000	0.000	0.000	0.000
75	A	124	GLY	0	0.017	0.019	14.147	0.007	0.007	0.000	0.000	0.000	0.000
76	A	125	SER	0	-0.021	0.002	15.063	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	126	LEU	0	-0.037	-0.025	15.729	0.017	0.017	0.000	0.000	0.000	0.000
78	A	127	ALA	0	0.027	0.019	18.993	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	128	LEU	0	-0.036	-0.008	18.234	0.008	0.008	0.000	0.000	0.000	0.000
80	A	129	TYR	0	0.057	0.034	22.664	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	130	HIS	0	-0.008	-0.016	26.252	0.001	0.001	0.000	0.000	0.000	0.000
82	A	131	LYS	1	0.990	1.010	28.269	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.896	-0.946	29.811	0.031	0.031	0.000	0.000	0.000	0.000
84	A	133	GLN	0	0.059	0.009	28.443	0.003	0.003	0.000	0.000	0.000	0.000
85	A	134	SER	0	-0.011	-0.010	26.791	0.005	0.005	0.000	0.000	0.000	0.000
86	A	135	THR	0	0.001	0.006	25.139	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	136	VAL	0	-0.006	-0.003	23.210	0.006	0.006	0.000	0.000	0.000	0.000
88	A	137	LEU	0	0.006	-0.012	21.892	0.008	0.008	0.000	0.000	0.000	0.000
89	A	138	HIS	0	0.041	0.043	20.873	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	139	SER	0	-0.007	0.006	18.852	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	140	GLY	0	-0.036	-0.019	17.068	0.019	0.019	0.000	0.000	0.000	0.000
92	A	141	ASP	-1	-0.891	-0.941	16.365	0.013	0.013	0.000	0.000	0.000	0.000
93	A	142	VAL	0	0.005	0.004	14.473	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	143	VAL	0	-0.055	-0.027	12.052	0.000	0.000	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.051	-0.035	11.539	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	145	ASP	-1	-0.863	-0.917	11.986	-0.131	-0.131	0.000	0.000	0.000	0.000
97	A	146	ALA	0	-0.069	-0.030	9.506	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	147	ILE	0	-0.108	-0.066	7.110	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	148	GLY	0	0.021	0.027	8.143	-0.131	-0.131	0.000	0.000	0.000	0.000
100	A	149	SER	0	-0.072	-0.052	9.985	0.063	0.063	0.000	0.000	0.000	0.000
101	A	150	GLU	-1	-0.832	-0.937	12.427	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	151	VAL	0	0.052	0.028	16.205	0.014	0.014	0.000	0.000	0.000	0.000
103	A	152	ARG	1	0.870	0.917	19.043	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	153	LYS	1	0.882	0.949	12.084	0.001	0.001	0.000	0.000	0.000	0.000
105	A	154	ARG	1	0.822	0.951	16.108	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	155	THR	0	-0.015	-0.024	16.834	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	156	LYS	1	0.911	0.966	18.777	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	157	PRO	0	-0.016	0.006	22.534	0.005	0.005	0.000	0.000	0.000	0.000
109	A	158	SER	0	0.012	0.004	24.859	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	159	THR	0	0.004	-0.019	26.876	0.003	0.003	0.000	0.000	0.000	0.000
111	A	160	SER	0	-0.034	-0.023	29.008	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	161	TRP	0	-0.056	-0.034	30.833	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	162	THR	0	-0.001	-0.008	33.718	0.001	0.001	0.000	0.000	0.000	0.000
114	A	163	GLU	-1	-0.891	-0.927	36.331	0.051	0.051	0.000	0.000	0.000	0.000
115	A	164	VAL	0	0.027	0.011	39.995	0.001	0.001	0.000	0.000	0.000	0.000
116	A	165	ILE	0	-0.018	0.008	42.204	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	166	CYS	0	0.005	-0.006	45.002	0.001	0.001	0.000	0.000	0.000	0.000
118	A	167	ALA	0	-0.022	-0.001	48.310	0.000	0.000	0.000	0.000	0.000	0.000
119	A	168	ILE	0	0.009	0.016	44.760	0.000	0.000	0.000	0.000	0.000	0.000
120	A	169	THR	0	0.051	0.008	48.245	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	170	PRO	0	0.025	-0.022	48.943	0.001	0.001	0.000	0.000	0.000	0.000
122	A	171	ASP	-1	-0.893	-0.940	49.072	0.042	0.042	0.000	0.000	0.000	0.000
123	A	172	HIS	0	0.020	0.005	41.936	0.002	0.002	0.000	0.000	0.000	0.000
124	A	173	ALA	0	0.046	0.019	44.463	0.002	0.002	0.000	0.000	0.000	0.000
125	A	174	VAL	0	-0.022	-0.006	44.691	0.002	0.002	0.000	0.000	0.000	0.000
126	A	175	LEU	0	-0.022	-0.025	42.423	0.002	0.002	0.000	0.000	0.000	0.000
127	A	176	ILE	0	0.015	0.018	39.535	0.003	0.003	0.000	0.000	0.000	0.000
128	A	177	ASN	0	-0.035	-0.022	39.992	0.004	0.004	0.000	0.000	0.000	0.000
129	A	178	ARG	1	0.933	0.969	41.421	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	179	GLN	0	-0.012	0.006	36.910	0.005	0.005	0.000	0.000	0.000	0.000
131	A	180	ASN	0	-0.048	-0.021	31.389	0.001	0.001	0.000	0.000	0.000	0.000
132	A	181	ARG	1	0.872	0.947	34.448	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	182	SER	0	-0.074	-0.040	33.388	0.001	0.001	0.000	0.000	0.000	0.000
134	A	183	GLY	0	0.023	0.019	35.544	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	184	SER	0	-0.026	-0.011	37.352	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	185	MET	0	-0.070	-0.043	40.962	0.001	0.001	0.000	0.000	0.000	0.000
137	A	186	ILE	0	0.042	0.028	42.677	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	187	GLN	0	-0.050	-0.050	44.553	0.000	0.000	0.000	0.000	0.000	0.000
139	A	188	SER	0	0.021	0.005	48.332	0.000	0.000	0.000	0.000	0.000	0.000
140	A	189	GLY	0	-0.021	-0.001	49.966	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	190	MET	0	-0.053	0.002	46.648	0.000	0.000	0.000	0.000	0.000	0.000
142	A	191	SER	0	0.032	0.027	46.168	0.000	0.000	0.000	0.000	0.000	0.000
143	A	192	MET	0	-0.022	-0.019	40.558	0.001	0.001	0.000	0.000	0.000	0.000
144	A	193	PHE	0	0.049	0.018	35.589	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	194	ILE	0	-0.040	-0.016	36.142	0.002	0.002	0.000	0.000	0.000	0.000
146	A	195	LEU	0	0.030	-0.007	30.980	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	196	GLU	-1	-0.831	-0.878	29.201	0.088	0.088	0.000	0.000	0.000	0.000
148	A	197	THR	0	-0.025	-0.021	25.579	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	198	GLU	-1	-0.919	-0.952	23.030	0.116	0.116	0.000	0.000	0.000	0.000
150	A	199	PRO	0	0.001	-0.009	19.544	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	200	ALA	0	0.039	0.036	21.513	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	201	GLY	0	0.041	-0.001	21.598	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	202	TYR	0	0.014	-0.024	20.434	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	203	VAL	0	-0.006	0.014	25.207	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	204	LEU	0	0.011	0.001	25.171	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	205	LYS	1	0.918	0.959	27.088	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	206	ALA	0	0.029	0.010	28.937	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.013	0.014	31.247	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	208	ASN	0	0.004	-0.007	31.465	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	209	GLU	-1	-0.885	-0.939	32.425	0.043	0.043	0.000	0.000	0.000	0.000
161	A	210	ALA	0	0.016	0.007	34.944	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	211	GLU	-1	-0.795	-0.905	36.600	0.051	0.051	0.000	0.000	0.000	0.000
163	A	212	LYS	1	0.775	0.871	33.507	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	213	SER	0	-0.048	-0.020	39.025	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	214	ALA	0	0.010	0.020	41.322	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	215	ASN	0	-0.032	-0.002	42.657	0.002	0.002	0.000	0.000	0.000	0.000
167	A	216	ILE	0	0.000	0.007	39.148	0.000	0.000	0.000	0.000	0.000	0.000
168	A	217	THR	0	-0.021	-0.006	41.741	0.000	0.000	0.000	0.000	0.000	0.000
169	A	218	ILE	0	0.004	-0.004	35.287	0.001	0.001	0.000	0.000	0.000	0.000
170	A	219	ILE	0	-0.033	-0.009	37.900	0.000	0.000	0.000	0.000	0.000	0.000
171	A	220	ASP	-1	-0.762	-0.890	33.147	0.080	0.080	0.000	0.000	0.000	0.000
172	A	221	VAL	0	0.016	0.011	29.083	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	222	LYS	1	0.886	0.958	28.327	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	223	ALA	0	0.034	0.016	24.603	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	224	VAL	0	0.000	-0.008	20.931	0.008	0.008	0.000	0.000	0.000	0.000
176	A	225	GLY	0	0.026	0.008	21.511	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	226	ALA	0	-0.039	-0.023	21.505	0.004	0.004	0.000	0.000	0.000	0.000
178	A	227	PHE	0	0.002	0.007	22.626	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	228	GLY	0	-0.009	0.006	25.503	0.004	0.004	0.000	0.000	0.000	0.000
180	A	229	ARG	1	0.787	0.876	26.631	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	230	LEU	0	-0.006	0.013	30.353	0.002	0.002	0.000	0.000	0.000	0.000
182	A	231	THR	0	-0.036	-0.020	32.814	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	232	LEU	0	0.047	0.014	36.240	0.001	0.001	0.000	0.000	0.000	0.000
184	A	233	ALA	0	0.009	0.013	39.076	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	234	GLY	0	0.057	0.018	42.831	0.000	0.000	0.000	0.000	0.000	0.000
186	A	235	LYS	1	0.945	0.967	46.205	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	236	GLU	-1	-0.856	-0.935	47.487	0.035	0.035	0.000	0.000	0.000	0.000
188	A	237	GLY	0	0.048	0.026	47.256	0.001	0.001	0.000	0.000	0.000	0.000
189	A	238	ASP	-1	-0.894	-0.945	45.856	0.034	0.034	0.000	0.000	0.000	0.000
190	A	239	VAL	0	-0.050	-0.035	42.400	0.002	0.002	0.000	0.000	0.000	0.000
191	A	240	GLU	-1	-0.926	-0.965	42.527	0.038	0.038	0.000	0.000	0.000	0.000
192	A	241	GLU	-1	-0.932	-0.962	43.114	0.035	0.035	0.000	0.000	0.000	0.000
193	A	242	ALA	0	-0.035	-0.023	39.687	0.001	0.001	0.000	0.000	0.000	0.000
194	A	243	ALA	0	-0.009	-0.005	38.619	0.002	0.002	0.000	0.000	0.000	0.000
195	A	244	ALA	0	0.003	0.002	38.210	0.002	0.002	0.000	0.000	0.000	0.000
196	A	245	ALA	0	-0.033	-0.027	37.786	0.001	0.001	0.000	0.000	0.000	0.000
197	A	246	ALA	0	-0.014	0.006	34.456	0.002	0.002	0.000	0.000	0.000	0.000
198	A	247	ILE	0	0.042	0.008	33.475	0.003	0.003	0.000	0.000	0.000	0.000
199	A	248	ARG	1	0.987	1.006	33.808	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	249	ALA	0	-0.026	-0.002	31.337	0.000	0.000	0.000	0.000	0.000	0.000
201	A	250	ILE	0	-0.005	-0.011	28.748	0.002	0.002	0.000	0.000	0.000	0.000
202	A	251	ASP	-1	-0.855	-0.933	29.184	0.054	0.054	0.000	0.000	0.000	0.000
203	A	252	GLN	0	-0.074	-0.048	30.072	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	253	ILE	0	-0.097	-0.039	24.499	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	254	SER	0	-0.009	-0.010	25.606	0.002	0.002	0.000	0.000	0.000	0.000
206	A	255	ASN	0	-0.055	-0.019	26.424	0.002	0.002	0.000	0.000	0.000	0.000
207	A	256	TYR	0	-0.012	0.008	23.382	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLN)