FMO DATABASE

FMODB ID: 6NQJZ

Calculation Name: 4ALN-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ALN

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H3

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2119964.952977
FMO2-HF: Nuclear repulsion	2045970.557548
FMO2-HF: Total energy	-73994.395429
FMO2-MP2: Total energy	-74213.144406

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(D:3:ASN)

Summations of interaction energy for fragment #1(D:3: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.
-24.852	-23.708	17.887	-9.819	-9.214	-0.058

Interaction energy analysis for fragmet #1(D:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.030

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	D	5	GLU	-1	-0.802	-0.890	1.811	-18.368	-19.635	16.154	-8.527	-6.361	-0.055
4	D	6	ASN	0	-0.116	-0.070	4.840	0.919	0.964	-0.001	-0.007	-0.037	0.000
5	D	7	LYS	1	0.860	0.946	6.118	1.198	1.198	0.000	0.000	0.000	0.000
6	D	8	THR	0	0.034	0.015	8.881	-0.245	-0.245	0.000	0.000	0.000	0.000
7	D	9	TYR	0	-0.042	-0.024	7.425	0.056	0.056	0.000	0.000	0.000	0.000
8	D	10	VAL	0	0.047	0.029	12.863	-0.010	-0.010	0.000	0.000	0.000	0.000
9	D	11	ILE	0	-0.048	-0.031	12.086	0.030	0.030	0.000	0.000	0.000	0.000
10	D	12	MET	0	-0.014	-0.004	16.255	0.049	0.049	0.000	0.000	0.000	0.000
11	D	13	GLY	0	0.055	0.026	19.398	0.005	0.005	0.000	0.000	0.000	0.000
12	D	14	ILE	0	-0.093	-0.037	16.791	0.013	0.013	0.000	0.000	0.000	0.000
13	D	15	ALA	0	-0.047	-0.022	21.023	0.036	0.036	0.000	0.000	0.000	0.000
14	D	16	ASN	0	0.022	-0.005	23.454	0.008	0.008	0.000	0.000	0.000	0.000
15	D	17	LYS	1	1.020	1.010	21.041	0.338	0.338	0.000	0.000	0.000	0.000
16	D	18	ARG	1	0.900	0.949	20.541	0.286	0.286	0.000	0.000	0.000	0.000
17	D	19	SER	0	0.045	0.043	20.587	0.013	0.013	0.000	0.000	0.000	0.000
18	D	20	ILE	0	0.103	0.047	16.559	-0.051	-0.051	0.000	0.000	0.000	0.000
19	D	21	ALA	0	0.071	0.041	16.105	-0.079	-0.079	0.000	0.000	0.000	0.000
20	D	22	PHE	0	-0.008	-0.012	15.282	-0.093	-0.093	0.000	0.000	0.000	0.000
21	D	23	GLY	0	-0.041	-0.019	14.624	-0.091	-0.091	0.000	0.000	0.000	0.000
22	D	24	VAL	0	0.017	0.000	10.869	-0.163	-0.163	0.000	0.000	0.000	0.000
23	D	25	ALA	0	0.025	0.011	10.481	-0.263	-0.263	0.000	0.000	0.000	0.000
24	D	26	LYS	1	0.946	0.978	10.927	0.561	0.561	0.000	0.000	0.000	0.000
25	D	27	VAL	0	-0.038	-0.007	6.419	-0.120	-0.120	0.000	0.000	0.000	0.000
26	D	28	LEU	0	0.049	0.015	6.128	-0.695	-0.695	0.000	0.000	0.000	0.000
27	D	29	ASP	-1	-0.817	-0.877	7.217	-2.063	-2.063	0.000	0.000	0.000	0.000
28	D	30	GLN	0	-0.044	-0.024	8.120	-0.252	-0.252	0.000	0.000	0.000	0.000
29	D	31	LEU	0	-0.054	-0.024	2.217	-1.816	-0.562	1.715	-0.805	-2.165	-0.001
30	D	32	GLY	0	0.008	0.001	3.637	-3.060	-2.527	0.010	-0.373	-0.170	-0.002
31	D	33	ALA	0	0.003	0.020	5.934	0.110	0.110	0.000	0.000	0.000	0.000
32	D	34	LYS	1	0.886	0.950	7.721	1.423	1.423	0.000	0.000	0.000	0.000
33	D	35	LEU	0	-0.055	-0.036	10.167	0.114	0.114	0.000	0.000	0.000	0.000
34	D	36	VAL	0	0.033	0.026	13.525	0.109	0.109	0.000	0.000	0.000	0.000
35	D	37	PHE	0	0.003	-0.002	14.892	-0.006	-0.006	0.000	0.000	0.000	0.000
36	D	38	THR	0	0.064	0.029	19.319	0.051	0.051	0.000	0.000	0.000	0.000
37	D	39	TYR	0	-0.078	-0.055	22.340	-0.016	-0.016	0.000	0.000	0.000	0.000
38	D	40	ARG	1	0.901	0.940	25.007	0.263	0.263	0.000	0.000	0.000	0.000
39	D	41	LYS	1	0.953	0.965	28.295	0.230	0.230	0.000	0.000	0.000	0.000
40	D	42	GLU	-1	-0.673	-0.810	29.745	-0.314	-0.314	0.000	0.000	0.000	0.000
41	D	43	ARG	1	0.852	0.914	30.992	0.207	0.207	0.000	0.000	0.000	0.000
42	D	44	SER	0	-0.083	-0.067	26.846	-0.003	-0.003	0.000	0.000	0.000	0.000
43	D	45	ARG	1	0.935	0.989	26.315	0.366	0.366	0.000	0.000	0.000	0.000
44	D	46	LYS	1	0.961	0.971	26.348	0.266	0.266	0.000	0.000	0.000	0.000
45	D	47	GLU	-1	-0.908	-0.958	24.653	-0.412	-0.412	0.000	0.000	0.000	0.000
46	D	48	LEU	0	0.040	0.002	20.219	-0.024	-0.024	0.000	0.000	0.000	0.000
47	D	49	GLU	-1	-0.841	-0.901	21.972	-0.443	-0.443	0.000	0.000	0.000	0.000
48	D	50	LYS	1	0.809	0.896	23.132	0.368	0.368	0.000	0.000	0.000	0.000
49	D	51	LEU	0	-0.053	-0.027	19.913	-0.017	-0.017	0.000	0.000	0.000	0.000
50	D	52	LEU	0	-0.005	-0.008	17.731	-0.050	-0.050	0.000	0.000	0.000	0.000
51	D	53	GLU	-1	-0.867	-0.911	18.561	-0.476	-0.476	0.000	0.000	0.000	0.000
52	D	54	GLN	0	-0.111	-0.064	18.274	-0.020	-0.020	0.000	0.000	0.000	0.000
53	D	55	LEU	0	-0.088	-0.016	13.638	-0.033	-0.033	0.000	0.000	0.000	0.000
54	D	56	ASN	0	-0.048	-0.022	11.843	0.256	0.256	0.000	0.000	0.000	0.000
55	D	57	GLN	0	-0.006	-0.024	11.186	-0.048	-0.048	0.000	0.000	0.000	0.000
56	D	58	PRO	0	-0.031	-0.006	12.958	0.125	0.125	0.000	0.000	0.000	0.000
57	D	59	GLU	-1	-0.840	-0.917	15.869	-0.640	-0.640	0.000	0.000	0.000	0.000
58	D	60	ALA	0	-0.034	-0.031	17.663	-0.071	-0.071	0.000	0.000	0.000	0.000
59	D	61	HIS	0	0.009	0.012	17.297	0.092	0.092	0.000	0.000	0.000	0.000
60	D	62	LEU	0	-0.066	-0.036	20.058	-0.026	-0.026	0.000	0.000	0.000	0.000
61	D	63	TYR	0	0.010	-0.037	21.319	0.018	0.018	0.000	0.000	0.000	0.000
62	D	64	GLN	0	-0.110	-0.052	24.805	-0.008	-0.008	0.000	0.000	0.000	0.000
63	D	65	ILE	0	0.039	0.014	24.003	0.012	0.012	0.000	0.000	0.000	0.000
64	D	66	ASP	-1	-0.837	-0.913	27.157	-0.241	-0.241	0.000	0.000	0.000	0.000
65	D	67	VAL	0	0.019	-0.011	25.071	0.014	0.014	0.000	0.000	0.000	0.000
66	D	68	GLN	0	-0.103	-0.026	28.386	0.024	0.024	0.000	0.000	0.000	0.000
67	D	69	SER	0	-0.066	-0.043	31.449	0.017	0.017	0.000	0.000	0.000	0.000
68	D	70	ASP	-1	-0.832	-0.928	31.811	-0.158	-0.158	0.000	0.000	0.000	0.000
69	D	71	GLU	-1	-0.952	-0.978	31.578	-0.180	-0.180	0.000	0.000	0.000	0.000
70	D	72	GLU	-1	-0.803	-0.885	30.120	-0.260	-0.260	0.000	0.000	0.000	0.000
71	D	73	VAL	0	-0.022	-0.003	25.978	-0.023	-0.023	0.000	0.000	0.000	0.000
72	D	74	ILE	0	0.012	0.014	27.348	-0.017	-0.017	0.000	0.000	0.000	0.000
73	D	75	ASN	0	-0.043	-0.032	28.547	-0.008	-0.008	0.000	0.000	0.000	0.000
74	D	76	GLY	0	0.009	-0.010	26.607	-0.014	-0.014	0.000	0.000	0.000	0.000
75	D	77	PHE	0	0.002	-0.015	20.102	-0.034	-0.034	0.000	0.000	0.000	0.000
76	D	78	GLU	-1	-0.765	-0.850	24.145	-0.247	-0.247	0.000	0.000	0.000	0.000
77	D	79	GLN	0	-0.098	-0.042	25.863	0.016	0.016	0.000	0.000	0.000	0.000
78	D	80	ILE	0	0.030	0.030	19.825	-0.024	-0.024	0.000	0.000	0.000	0.000
79	D	81	GLY	0	0.060	0.017	21.609	-0.032	-0.032	0.000	0.000	0.000	0.000
80	D	82	LYS	1	0.736	0.849	22.557	0.228	0.228	0.000	0.000	0.000	0.000
81	D	83	ASP	-1	-0.877	-0.914	22.875	-0.389	-0.389	0.000	0.000	0.000	0.000
82	D	84	VAL	0	-0.119	-0.058	16.882	-0.052	-0.052	0.000	0.000	0.000	0.000
83	D	85	GLY	0	-0.028	-0.007	18.257	-0.038	-0.038	0.000	0.000	0.000	0.000
84	D	86	ASN	0	-0.040	-0.039	17.611	-0.014	-0.014	0.000	0.000	0.000	0.000
85	D	87	ILE	0	-0.028	-0.012	15.135	-0.101	-0.101	0.000	0.000	0.000	0.000
86	D	88	ASP	-1	-0.757	-0.857	10.998	-0.748	-0.748	0.000	0.000	0.000	0.000
87	D	89	GLY	0	0.044	-0.011	12.903	0.158	0.158	0.000	0.000	0.000	0.000
88	D	90	VAL	0	-0.049	-0.017	13.919	-0.116	-0.116	0.000	0.000	0.000	0.000
89	D	91	TYR	0	0.014	-0.006	13.302	0.034	0.034	0.000	0.000	0.000	0.000
90	D	92	HIS	0	0.033	-0.009	15.374	-0.031	-0.031	0.000	0.000	0.000	0.000
91	D	93	SER	0	-0.045	-0.017	18.252	0.040	0.040	0.000	0.000	0.000	0.000
92	D	94	ILE	0	-0.003	-0.006	20.036	0.014	0.014	0.000	0.000	0.000	0.000
93	D	109	THR	0	0.010	-0.002	41.229	-0.002	-0.002	0.000	0.000	0.000	0.000
94	D	110	SER	0	-0.038	-0.045	42.902	0.002	0.002	0.000	0.000	0.000	0.000
95	D	111	ARG	1	1.001	1.006	41.982	0.062	0.062	0.000	0.000	0.000	0.000
96	D	112	GLU	-1	-0.829	-0.911	41.052	-0.086	-0.086	0.000	0.000	0.000	0.000
97	D	113	GLY	0	0.014	0.008	38.903	-0.006	-0.006	0.000	0.000	0.000	0.000
98	D	114	PHE	0	-0.003	-0.005	37.220	-0.007	-0.007	0.000	0.000	0.000	0.000
99	D	115	LEU	0	0.011	-0.010	36.062	-0.004	-0.004	0.000	0.000	0.000	0.000
100	D	116	LEU	0	0.058	0.055	34.883	-0.005	-0.005	0.000	0.000	0.000	0.000
101	D	117	ALA	0	-0.024	-0.013	32.958	-0.010	-0.010	0.000	0.000	0.000	0.000
102	D	118	GLN	0	-0.035	-0.024	31.490	-0.012	-0.012	0.000	0.000	0.000	0.000
103	D	119	ASP	-1	-0.877	-0.938	30.997	-0.160	-0.160	0.000	0.000	0.000	0.000
104	D	120	ILE	0	0.039	0.013	28.537	-0.012	-0.012	0.000	0.000	0.000	0.000
105	D	121	SER	0	-0.068	-0.011	27.144	-0.021	-0.021	0.000	0.000	0.000	0.000
106	D	122	SER	0	-0.028	-0.016	26.157	-0.010	-0.010	0.000	0.000	0.000	0.000
107	D	123	TYR	0	0.017	0.009	26.898	0.000	0.000	0.000	0.000	0.000	0.000
108	D	124	SER	0	0.030	-0.025	26.036	-0.009	-0.009	0.000	0.000	0.000	0.000
109	D	125	LEU	0	-0.023	0.008	20.382	-0.014	-0.014	0.000	0.000	0.000	0.000
110	D	126	THR	0	0.027	0.014	24.092	-0.005	-0.005	0.000	0.000	0.000	0.000
111	D	127	ILE	0	-0.001	0.016	25.942	0.001	0.001	0.000	0.000	0.000	0.000
112	D	128	VAL	0	0.034	0.007	21.228	-0.008	-0.008	0.000	0.000	0.000	0.000
113	D	129	ALA	0	-0.023	-0.001	21.604	-0.014	-0.014	0.000	0.000	0.000	0.000
114	D	130	HIS	0	-0.062	-0.040	22.627	0.016	0.016	0.000	0.000	0.000	0.000
115	D	131	GLU	-1	-0.794	-0.894	25.222	-0.176	-0.176	0.000	0.000	0.000	0.000
116	D	132	ALA	0	0.017	0.004	19.640	-0.010	-0.010	0.000	0.000	0.000	0.000
117	D	133	LYS	1	0.866	0.938	21.006	0.041	0.041	0.000	0.000	0.000	0.000
118	D	134	LYS	1	0.757	0.867	22.175	0.190	0.190	0.000	0.000	0.000	0.000
119	D	135	LEU	0	-0.065	-0.016	19.784	0.000	0.000	0.000	0.000	0.000	0.000
120	D	136	MET	0	-0.038	0.004	16.776	-0.039	-0.039	0.000	0.000	0.000	0.000
121	D	137	PRO	0	0.004	0.000	19.144	0.053	0.053	0.000	0.000	0.000	0.000
122	D	138	GLU	-1	-0.977	-0.990	17.135	-0.054	-0.054	0.000	0.000	0.000	0.000
123	D	139	GLY	0	0.016	0.013	16.688	0.083	0.083	0.000	0.000	0.000	0.000
124	D	140	GLY	0	0.008	-0.011	13.456	-0.071	-0.071	0.000	0.000	0.000	0.000
125	D	141	SER	0	-0.125	-0.060	11.179	0.066	0.066	0.000	0.000	0.000	0.000
126	D	142	ILE	0	0.043	0.012	13.341	-0.138	-0.138	0.000	0.000	0.000	0.000
127	D	143	VAL	0	0.005	-0.006	11.911	0.045	0.045	0.000	0.000	0.000	0.000
128	D	144	ALA	0	-0.005	0.019	15.326	-0.054	-0.054	0.000	0.000	0.000	0.000
129	D	145	THR	0	-0.017	0.007	16.419	-0.011	-0.011	0.000	0.000	0.000	0.000
130	D	146	THR	0	-0.030	-0.016	18.590	0.012	0.012	0.000	0.000	0.000	0.000
131	D	156	ASN	0	0.007	0.000	37.916	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	157	TYR	0	0.027	0.000	38.858	0.005	0.005	0.000	0.000	0.000	0.000
133	D	158	ASN	0	0.026	0.008	34.140	-0.010	-0.010	0.000	0.000	0.000	0.000
134	D	159	VAL	0	0.075	0.043	35.093	0.001	0.001	0.000	0.000	0.000	0.000
135	D	160	MET	0	0.013	0.002	31.109	-0.003	-0.003	0.000	0.000	0.000	0.000
136	D	161	GLY	0	0.023	0.020	30.882	-0.006	-0.006	0.000	0.000	0.000	0.000
137	D	162	VAL	0	-0.013	-0.008	31.033	0.002	0.002	0.000	0.000	0.000	0.000
138	D	163	ALA	0	0.002	0.000	30.687	0.004	0.004	0.000	0.000	0.000	0.000
139	D	164	LYS	1	0.900	0.951	26.221	0.185	0.185	0.000	0.000	0.000	0.000
140	D	165	ALA	0	0.026	0.024	27.078	0.002	0.002	0.000	0.000	0.000	0.000
141	D	166	SER	0	-0.019	-0.005	28.539	0.006	0.006	0.000	0.000	0.000	0.000
142	D	167	LEU	0	0.025	0.012	22.860	0.006	0.006	0.000	0.000	0.000	0.000
143	D	168	GLU	-1	-0.842	-0.923	23.404	-0.050	-0.050	0.000	0.000	0.000	0.000
144	D	169	ALA	0	-0.062	-0.029	24.459	0.014	0.014	0.000	0.000	0.000	0.000
145	D	170	ASN	0	0.018	-0.007	25.408	0.017	0.017	0.000	0.000	0.000	0.000
146	D	171	VAL	0	-0.022	-0.003	19.810	0.007	0.007	0.000	0.000	0.000	0.000
147	D	172	LYS	1	0.900	0.963	22.415	0.030	0.030	0.000	0.000	0.000	0.000
148	D	173	TYR	0	-0.001	-0.019	23.959	0.017	0.017	0.000	0.000	0.000	0.000
149	D	174	LEU	0	0.023	0.031	22.729	0.005	0.005	0.000	0.000	0.000	0.000
150	D	175	ALA	0	-0.018	-0.010	20.290	0.008	0.008	0.000	0.000	0.000	0.000
151	D	176	LEU	0	-0.096	-0.041	21.402	0.028	0.028	0.000	0.000	0.000	0.000
152	D	177	ASP	-1	-0.962	-1.001	24.470	-0.013	-0.013	0.000	0.000	0.000	0.000
153	D	178	LEU	0	0.002	-0.002	21.261	-0.002	-0.002	0.000	0.000	0.000	0.000
154	D	179	GLY	0	0.018	0.026	20.704	0.016	0.016	0.000	0.000	0.000	0.000
155	D	180	PRO	0	-0.058	-0.042	21.189	0.030	0.030	0.000	0.000	0.000	0.000
156	D	181	ASP	-1	-0.873	-0.919	22.198	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	182	ASN	0	-0.040	-0.030	15.622	0.026	0.026	0.000	0.000	0.000	0.000
158	D	183	ILE	0	0.013	0.027	16.935	-0.007	-0.007	0.000	0.000	0.000	0.000
159	D	184	ARG	1	0.816	0.933	9.800	-0.400	-0.400	0.000	0.000	0.000	0.000
160	D	185	VAL	0	0.002	0.009	15.955	-0.077	-0.077	0.000	0.000	0.000	0.000
161	D	186	ASN	0	0.017	0.005	13.928	0.075	0.075	0.000	0.000	0.000	0.000
162	D	187	ALA	0	-0.017	-0.011	16.595	-0.066	-0.066	0.000	0.000	0.000	0.000
163	D	188	ILE	0	-0.008	0.007	12.650	0.003	0.003	0.000	0.000	0.000	0.000
164	D	189	SER	0	-0.033	-0.025	16.960	-0.018	-0.018	0.000	0.000	0.000	0.000
165	D	190	ALA	0	0.014	0.004	19.489	0.009	0.009	0.000	0.000	0.000	0.000
166	D	222	ASP	-1	-0.785	-0.905	16.596	-0.504	-0.504	0.000	0.000	0.000	0.000
167	D	223	GLN	0	-0.100	-0.075	16.385	-0.029	-0.029	0.000	0.000	0.000	0.000
168	D	224	VAL	0	-0.007	-0.006	11.799	-0.105	-0.105	0.000	0.000	0.000	0.000
169	D	225	GLU	-1	-0.842	-0.900	11.703	-0.568	-0.568	0.000	0.000	0.000	0.000
170	D	226	VAL	0	0.027	0.012	12.254	-0.041	-0.041	0.000	0.000	0.000	0.000
171	D	227	GLY	0	0.065	0.025	10.857	-0.053	-0.053	0.000	0.000	0.000	0.000
172	D	228	LYS	1	0.862	0.930	7.619	0.332	0.332	0.000	0.000	0.000	0.000
173	D	229	THR	0	-0.006	0.004	7.460	-0.180	-0.180	0.000	0.000	0.000	0.000
174	D	230	ALA	0	-0.009	-0.017	9.187	0.100	0.100	0.000	0.000	0.000	0.000
175	D	231	ALA	0	-0.001	0.001	4.645	0.037	0.046	-0.001	-0.002	-0.006	0.000
176	D	232	TYR	0	-0.007	-0.005	5.372	0.138	0.138	0.000	0.000	0.000	0.000
177	D	233	LEU	0	-0.012	-0.003	6.281	0.547	0.547	0.000	0.000	0.000	0.000
178	D	234	LEU	0	-0.018	0.007	7.968	0.233	0.233	0.000	0.000	0.000	0.000
179	D	235	SER	0	-0.038	-0.008	4.003	0.246	0.388	0.000	-0.027	-0.115	0.000
180	D	236	ASP	-1	-0.866	-0.950	5.882	2.230	2.230	0.000	0.000	0.000	0.000
181	D	237	LEU	0	-0.005	-0.015	3.286	-1.021	-0.593	0.010	-0.078	-0.360	0.000
182	D	238	SER	0	-0.072	-0.025	6.668	-0.346	-0.346	0.000	0.000	0.000	0.000
183	D	239	SER	0	0.049	0.023	9.625	-0.368	-0.368	0.000	0.000	0.000	0.000
184	D	240	GLY	0	-0.029	-0.005	11.680	-0.120	-0.120	0.000	0.000	0.000	0.000
185	D	241	VAL	0	-0.077	-0.028	13.144	-0.090	-0.090	0.000	0.000	0.000	0.000
186	D	242	THR	0	0.052	0.016	14.640	-0.059	-0.059	0.000	0.000	0.000	0.000
187	D	243	GLY	0	0.022	0.001	17.295	0.009	0.009	0.000	0.000	0.000	0.000
188	D	244	GLU	-1	-0.937	-0.955	16.407	0.110	0.110	0.000	0.000	0.000	0.000
189	D	245	ASN	0	-0.061	-0.049	17.759	-0.078	-0.078	0.000	0.000	0.000	0.000
190	D	246	ILE	0	0.007	0.005	12.989	0.028	0.028	0.000	0.000	0.000	0.000
191	D	247	HIS	0	0.012	0.007	17.021	-0.070	-0.070	0.000	0.000	0.000	0.000
192	D	248	VAL	0	-0.026	0.000	14.240	0.011	0.011	0.000	0.000	0.000	0.000
193	D	249	ASP	-1	-0.824	-0.904	17.342	-0.133	-0.133	0.000	0.000	0.000	0.000
194	D	250	SER	0	-0.086	-0.041	19.586	0.017	0.017	0.000	0.000	0.000	0.000
195	D	251	GLY	0	-0.079	-0.049	20.745	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:ASN)