FMO DATABASE

FMODB ID: Z6QMN

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2122438.277252
FMO2-HF: Nuclear repulsion	2048442.571245
FMO2-HF: Total energy	-73995.706007
FMO2-MP2: Total energy	-74214.281776

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.
-27.104	-26.129	18.909	-9.98	-9.903	-0.066

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 : -0.062 / q_NPA : -0.033

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	-0.804	-0.894	1.831	-20.342	-20.637	14.193	-8.080	-5.818	-0.063
4	D	6	ASN	0	-0.110	-0.060	5.097	1.016	1.071	-0.001	-0.005	-0.050	0.000
5	D	7	LYS	1	0.861	0.944	6.267	0.455	0.455	0.000	0.000	0.000	0.000
6	D	8	THR	0	0.001	0.000	9.076	-0.250	-0.250	0.000	0.000	0.000	0.000
7	D	9	TYR	0	-0.030	-0.022	7.575	0.091	0.091	0.000	0.000	0.000	0.000
8	D	10	VAL	0	0.029	0.019	12.938	-0.051	-0.051	0.000	0.000	0.000	0.000
9	D	11	ILE	0	-0.047	-0.023	12.199	0.017	0.017	0.000	0.000	0.000	0.000
10	D	12	MET	0	0.014	0.013	16.313	0.037	0.037	0.000	0.000	0.000	0.000
11	D	13	GLY	0	0.059	0.025	19.158	0.004	0.004	0.000	0.000	0.000	0.000
12	D	14	ILE	0	-0.105	-0.045	16.553	0.007	0.007	0.000	0.000	0.000	0.000
13	D	15	ALA	0	-0.019	-0.014	20.852	0.030	0.030	0.000	0.000	0.000	0.000
14	D	16	ASN	0	-0.028	-0.029	22.960	0.012	0.012	0.000	0.000	0.000	0.000
15	D	17	LYS	1	0.908	0.933	21.073	0.350	0.350	0.000	0.000	0.000	0.000
16	D	18	ARG	1	0.929	0.972	20.489	0.271	0.271	0.000	0.000	0.000	0.000
17	D	19	SER	0	0.025	0.032	20.449	0.021	0.021	0.000	0.000	0.000	0.000
18	D	20	ILE	0	0.082	0.025	16.283	-0.055	-0.055	0.000	0.000	0.000	0.000
19	D	21	ALA	0	0.073	0.040	15.662	-0.079	-0.079	0.000	0.000	0.000	0.000
20	D	22	PHE	0	0.024	0.004	14.964	-0.089	-0.089	0.000	0.000	0.000	0.000
21	D	23	GLY	0	-0.052	-0.024	14.127	-0.086	-0.086	0.000	0.000	0.000	0.000
22	D	24	VAL	0	0.037	0.012	10.488	-0.187	-0.187	0.000	0.000	0.000	0.000
23	D	25	ALA	0	0.007	0.005	10.112	-0.263	-0.263	0.000	0.000	0.000	0.000
24	D	26	LYS	1	0.918	0.969	10.879	0.611	0.611	0.000	0.000	0.000	0.000
25	D	27	VAL	0	-0.019	-0.002	6.076	-0.146	-0.146	0.000	0.000	0.000	0.000
26	D	28	LEU	0	0.029	0.009	6.055	-0.845	-0.845	0.000	0.000	0.000	0.000
27	D	29	ASP	-1	-0.784	-0.862	6.948	-2.167	-2.167	0.000	0.000	0.000	0.000
28	D	30	GLN	0	-0.073	-0.031	7.686	-0.178	-0.178	0.000	0.000	0.000	0.000
29	D	31	LEU	0	-0.057	-0.030	1.989	-1.855	-2.026	4.686	-1.339	-3.176	-0.001
30	D	32	GLY	0	0.033	0.016	3.771	-2.440	-2.080	0.006	-0.266	-0.099	-0.002
31	D	33	ALA	0	0.008	0.021	6.142	0.443	0.443	0.000	0.000	0.000	0.000
32	D	34	LYS	1	0.878	0.945	7.990	1.148	1.148	0.000	0.000	0.000	0.000
33	D	35	LEU	0	-0.047	-0.033	10.253	0.094	0.094	0.000	0.000	0.000	0.000
34	D	36	VAL	0	0.037	0.026	13.733	0.086	0.086	0.000	0.000	0.000	0.000
35	D	37	PHE	0	-0.011	-0.013	14.908	0.012	0.012	0.000	0.000	0.000	0.000
36	D	38	THR	0	0.042	0.014	19.310	0.047	0.047	0.000	0.000	0.000	0.000
37	D	39	TYR	0	-0.056	-0.037	22.317	-0.005	-0.005	0.000	0.000	0.000	0.000
38	D	40	ARG	1	0.895	0.927	24.993	0.219	0.219	0.000	0.000	0.000	0.000
39	D	41	LYS	1	0.937	0.955	28.249	0.207	0.207	0.000	0.000	0.000	0.000
40	D	42	GLU	-1	-0.704	-0.816	29.790	-0.285	-0.285	0.000	0.000	0.000	0.000
41	D	43	ARG	1	0.871	0.924	30.848	0.189	0.189	0.000	0.000	0.000	0.000
42	D	44	SER	0	-0.060	-0.047	26.736	-0.007	-0.007	0.000	0.000	0.000	0.000
43	D	45	ARG	1	0.882	0.958	26.053	0.337	0.337	0.000	0.000	0.000	0.000
44	D	46	LYS	1	0.974	0.983	26.071	0.250	0.250	0.000	0.000	0.000	0.000
45	D	47	GLU	-1	-0.805	-0.886	24.407	-0.397	-0.397	0.000	0.000	0.000	0.000
46	D	48	LEU	0	0.030	0.003	19.774	-0.027	-0.027	0.000	0.000	0.000	0.000
47	D	49	GLU	-1	-0.812	-0.901	21.785	-0.424	-0.424	0.000	0.000	0.000	0.000
48	D	50	LYS	1	0.761	0.855	22.926	0.364	0.364	0.000	0.000	0.000	0.000
49	D	51	LEU	0	-0.073	-0.032	19.416	-0.002	-0.002	0.000	0.000	0.000	0.000
50	D	52	LEU	0	0.043	0.011	17.650	-0.060	-0.060	0.000	0.000	0.000	0.000
51	D	53	GLU	-1	-0.826	-0.882	18.535	-0.471	-0.471	0.000	0.000	0.000	0.000
52	D	54	GLN	0	-0.128	-0.058	18.349	0.002	0.002	0.000	0.000	0.000	0.000
53	D	55	LEU	0	-0.078	-0.024	13.339	-0.055	-0.055	0.000	0.000	0.000	0.000
54	D	56	ASN	0	-0.059	-0.041	11.847	0.242	0.242	0.000	0.000	0.000	0.000
55	D	57	GLN	0	-0.021	-0.036	11.187	0.075	0.075	0.000	0.000	0.000	0.000
56	D	58	PRO	0	-0.013	0.001	13.560	0.122	0.122	0.000	0.000	0.000	0.000
57	D	59	GLU	-1	-0.841	-0.913	16.552	-0.591	-0.591	0.000	0.000	0.000	0.000
58	D	60	ALA	0	-0.022	-0.011	18.514	-0.053	-0.053	0.000	0.000	0.000	0.000
59	D	61	HIS	0	0.011	0.004	17.896	0.093	0.093	0.000	0.000	0.000	0.000
60	D	62	LEU	0	-0.069	-0.024	20.224	-0.018	-0.018	0.000	0.000	0.000	0.000
61	D	63	TYR	0	0.002	-0.035	21.695	0.025	0.025	0.000	0.000	0.000	0.000
62	D	64	GLN	0	-0.109	-0.063	24.967	-0.015	-0.015	0.000	0.000	0.000	0.000
63	D	65	ILE	0	0.065	0.022	23.856	0.006	0.006	0.000	0.000	0.000	0.000
64	D	66	ASP	-1	-0.870	-0.925	26.902	-0.190	-0.190	0.000	0.000	0.000	0.000
65	D	67	VAL	0	0.003	-0.013	24.656	0.015	0.015	0.000	0.000	0.000	0.000
66	D	68	GLN	0	-0.091	-0.023	28.110	0.020	0.020	0.000	0.000	0.000	0.000
67	D	69	SER	0	-0.043	-0.028	31.126	0.012	0.012	0.000	0.000	0.000	0.000
68	D	70	ASP	-1	-0.795	-0.906	31.079	-0.109	-0.109	0.000	0.000	0.000	0.000
69	D	71	GLU	-1	-0.958	-0.971	31.137	-0.134	-0.134	0.000	0.000	0.000	0.000
70	D	72	GLU	-1	-0.783	-0.877	29.746	-0.216	-0.216	0.000	0.000	0.000	0.000
71	D	73	VAL	0	-0.031	-0.012	25.439	-0.021	-0.021	0.000	0.000	0.000	0.000
72	D	74	ILE	0	0.021	0.014	26.839	-0.012	-0.012	0.000	0.000	0.000	0.000
73	D	75	ASN	0	-0.051	-0.038	28.393	-0.008	-0.008	0.000	0.000	0.000	0.000
74	D	76	GLY	0	0.012	0.011	26.562	-0.013	-0.013	0.000	0.000	0.000	0.000
75	D	77	PHE	0	0.004	-0.015	19.725	-0.032	-0.032	0.000	0.000	0.000	0.000
76	D	78	GLU	-1	-0.801	-0.870	24.401	-0.190	-0.190	0.000	0.000	0.000	0.000
77	D	79	GLN	0	-0.063	-0.047	26.507	0.017	0.017	0.000	0.000	0.000	0.000
78	D	80	ILE	0	-0.010	0.004	20.034	-0.023	-0.023	0.000	0.000	0.000	0.000
79	D	81	GLY	0	0.049	0.016	21.895	-0.029	-0.029	0.000	0.000	0.000	0.000
80	D	82	LYS	1	0.703	0.830	23.395	0.187	0.187	0.000	0.000	0.000	0.000
81	D	83	ASP	-1	-0.838	-0.890	23.372	-0.327	-0.327	0.000	0.000	0.000	0.000
82	D	84	VAL	0	-0.107	-0.054	17.255	-0.059	-0.059	0.000	0.000	0.000	0.000
83	D	85	GLY	0	0.003	0.021	18.596	-0.037	-0.037	0.000	0.000	0.000	0.000
84	D	86	ASN	0	-0.028	-0.027	17.556	-0.006	-0.006	0.000	0.000	0.000	0.000
85	D	87	ILE	0	-0.039	-0.023	15.110	-0.102	-0.102	0.000	0.000	0.000	0.000
86	D	88	ASP	-1	-0.760	-0.859	10.551	-0.309	-0.309	0.000	0.000	0.000	0.000
87	D	89	GLY	0	0.032	-0.024	12.455	0.183	0.183	0.000	0.000	0.000	0.000
88	D	90	VAL	0	-0.028	-0.005	13.395	-0.117	-0.117	0.000	0.000	0.000	0.000
89	D	91	TYR	0	0.007	-0.007	13.092	0.022	0.022	0.000	0.000	0.000	0.000
90	D	92	HIS	0	0.050	0.008	15.047	-0.030	-0.030	0.000	0.000	0.000	0.000
91	D	93	SER	0	-0.024	-0.007	18.020	0.036	0.036	0.000	0.000	0.000	0.000
92	D	94	ILE	0	-0.036	-0.016	19.719	0.008	0.008	0.000	0.000	0.000	0.000
93	D	109	THR	0	0.019	0.004	40.042	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	110	SER	0	-0.044	-0.054	42.843	0.003	0.003	0.000	0.000	0.000	0.000
95	D	111	ARG	1	0.990	0.994	41.472	0.038	0.038	0.000	0.000	0.000	0.000
96	D	112	GLU	-1	-0.800	-0.887	40.459	-0.058	-0.058	0.000	0.000	0.000	0.000
97	D	113	GLY	0	0.015	0.015	38.445	-0.005	-0.005	0.000	0.000	0.000	0.000
98	D	114	PHE	0	-0.015	-0.015	36.740	-0.005	-0.005	0.000	0.000	0.000	0.000
99	D	115	LEU	0	0.009	-0.009	35.701	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	116	LEU	0	0.033	0.033	34.373	-0.002	-0.002	0.000	0.000	0.000	0.000
101	D	117	ALA	0	-0.018	-0.008	32.365	-0.009	-0.009	0.000	0.000	0.000	0.000
102	D	118	GLN	0	-0.005	-0.009	30.920	-0.006	-0.006	0.000	0.000	0.000	0.000
103	D	119	ASP	-1	-0.857	-0.935	30.528	-0.111	-0.111	0.000	0.000	0.000	0.000
104	D	120	ILE	0	0.024	0.011	28.348	-0.008	-0.008	0.000	0.000	0.000	0.000
105	D	121	SER	0	-0.096	-0.031	26.601	-0.021	-0.021	0.000	0.000	0.000	0.000
106	D	122	SER	0	-0.007	-0.001	25.757	0.000	0.000	0.000	0.000	0.000	0.000
107	D	123	TYR	0	-0.016	-0.012	26.636	0.007	0.007	0.000	0.000	0.000	0.000
108	D	124	SER	0	0.024	-0.017	25.845	-0.002	-0.002	0.000	0.000	0.000	0.000
109	D	125	LEU	0	-0.004	0.007	19.838	-0.015	-0.015	0.000	0.000	0.000	0.000
110	D	126	THR	0	0.008	0.003	23.422	0.002	0.002	0.000	0.000	0.000	0.000
111	D	127	ILE	0	0.003	0.014	25.742	0.005	0.005	0.000	0.000	0.000	0.000
112	D	128	VAL	0	0.003	-0.005	20.705	-0.005	-0.005	0.000	0.000	0.000	0.000
113	D	129	ALA	0	0.005	0.001	21.145	-0.011	-0.011	0.000	0.000	0.000	0.000
114	D	130	HIS	0	-0.056	-0.026	22.142	0.023	0.023	0.000	0.000	0.000	0.000
115	D	131	GLU	-1	-0.788	-0.889	24.729	-0.105	-0.105	0.000	0.000	0.000	0.000
116	D	132	ALA	0	0.003	0.002	19.148	-0.006	-0.006	0.000	0.000	0.000	0.000
117	D	133	LYS	1	0.864	0.931	20.585	-0.049	-0.049	0.000	0.000	0.000	0.000
118	D	134	LYS	1	0.739	0.855	22.113	0.113	0.113	0.000	0.000	0.000	0.000
119	D	135	LEU	0	-0.055	-0.003	19.960	-0.007	-0.007	0.000	0.000	0.000	0.000
120	D	136	MET	0	-0.024	0.009	15.792	-0.018	-0.018	0.000	0.000	0.000	0.000
121	D	137	PRO	0	-0.001	0.003	18.881	0.048	0.048	0.000	0.000	0.000	0.000
122	D	138	GLU	-1	-0.931	-0.966	16.871	0.030	0.030	0.000	0.000	0.000	0.000
123	D	139	GLY	0	0.005	0.017	16.485	0.101	0.101	0.000	0.000	0.000	0.000
124	D	140	GLY	0	0.003	-0.013	13.440	-0.073	-0.073	0.000	0.000	0.000	0.000
125	D	141	SER	0	-0.122	-0.062	11.188	0.080	0.080	0.000	0.000	0.000	0.000
126	D	142	ILE	0	0.028	0.020	13.292	-0.147	-0.147	0.000	0.000	0.000	0.000
127	D	143	VAL	0	-0.013	-0.007	11.399	0.052	0.052	0.000	0.000	0.000	0.000
128	D	144	ALA	0	0.049	0.031	14.797	-0.076	-0.076	0.000	0.000	0.000	0.000
129	D	145	THR	0	-0.064	-0.038	16.316	-0.044	-0.044	0.000	0.000	0.000	0.000
130	D	146	THR	0	-0.009	0.004	18.554	0.002	0.002	0.000	0.000	0.000	0.000
131	D	156	ASN	0	0.014	0.005	37.242	0.000	0.000	0.000	0.000	0.000	0.000
132	D	157	TYR	0	0.016	0.002	38.835	0.004	0.004	0.000	0.000	0.000	0.000
133	D	158	ASN	0	0.047	0.013	32.868	-0.007	-0.007	0.000	0.000	0.000	0.000
134	D	159	VAL	0	0.029	0.011	34.625	0.002	0.002	0.000	0.000	0.000	0.000
135	D	160	MET	0	0.025	0.014	30.449	0.001	0.001	0.000	0.000	0.000	0.000
136	D	161	GLY	0	0.027	0.020	30.437	-0.002	-0.002	0.000	0.000	0.000	0.000
137	D	162	VAL	0	-0.007	-0.007	30.740	0.006	0.006	0.000	0.000	0.000	0.000
138	D	163	ALA	0	0.007	0.003	30.485	0.006	0.006	0.000	0.000	0.000	0.000
139	D	164	LYS	1	0.864	0.934	25.446	0.137	0.137	0.000	0.000	0.000	0.000
140	D	165	ALA	0	0.023	0.014	26.637	0.006	0.006	0.000	0.000	0.000	0.000
141	D	166	SER	0	-0.023	-0.003	28.533	0.012	0.012	0.000	0.000	0.000	0.000
142	D	167	LEU	0	0.012	0.013	22.275	0.008	0.008	0.000	0.000	0.000	0.000
143	D	168	GLU	-1	-0.819	-0.903	23.313	0.030	0.030	0.000	0.000	0.000	0.000
144	D	169	ALA	0	-0.006	0.007	24.362	0.021	0.021	0.000	0.000	0.000	0.000
145	D	170	ASN	0	-0.034	-0.028	25.559	0.023	0.023	0.000	0.000	0.000	0.000
146	D	171	VAL	0	0.028	0.015	19.591	0.007	0.007	0.000	0.000	0.000	0.000
147	D	172	LYS	1	0.834	0.925	21.843	-0.048	-0.048	0.000	0.000	0.000	0.000
148	D	173	TYR	0	-0.034	-0.026	23.676	0.017	0.017	0.000	0.000	0.000	0.000
149	D	174	LEU	0	0.016	0.013	22.303	0.006	0.006	0.000	0.000	0.000	0.000
150	D	175	ALA	0	-0.008	0.004	20.215	0.012	0.012	0.000	0.000	0.000	0.000
151	D	176	LEU	0	-0.095	-0.042	21.396	0.031	0.031	0.000	0.000	0.000	0.000
152	D	177	ASP	-1	-0.951	-0.992	24.668	0.064	0.064	0.000	0.000	0.000	0.000
153	D	178	LEU	0	0.012	0.007	21.148	-0.004	-0.004	0.000	0.000	0.000	0.000
154	D	179	GLY	0	0.015	0.024	20.270	0.024	0.024	0.000	0.000	0.000	0.000
155	D	180	PRO	0	-0.062	-0.046	20.988	0.037	0.037	0.000	0.000	0.000	0.000
156	D	181	ASP	-1	-0.830	-0.902	21.441	0.091	0.091	0.000	0.000	0.000	0.000
157	D	182	ASN	0	-0.057	-0.037	15.139	0.043	0.043	0.000	0.000	0.000	0.000
158	D	183	ILE	0	-0.003	0.012	16.430	0.037	0.037	0.000	0.000	0.000	0.000
159	D	184	ARG	1	0.838	0.934	9.610	-0.862	-0.862	0.000	0.000	0.000	0.000
160	D	185	VAL	0	0.010	-0.002	15.975	-0.069	-0.069	0.000	0.000	0.000	0.000
161	D	186	ASN	0	-0.015	-0.019	13.817	0.046	0.046	0.000	0.000	0.000	0.000
162	D	187	ALA	0	-0.025	-0.013	16.467	-0.063	-0.063	0.000	0.000	0.000	0.000
163	D	188	ILE	0	0.008	0.017	12.172	0.011	0.011	0.000	0.000	0.000	0.000
164	D	189	SER	0	-0.044	-0.020	16.696	-0.027	-0.027	0.000	0.000	0.000	0.000
165	D	190	ALA	0	0.023	0.007	19.143	0.013	0.013	0.000	0.000	0.000	0.000
166	D	222	ASP	-1	-0.765	-0.882	16.007	-0.538	-0.538	0.000	0.000	0.000	0.000
167	D	223	GLN	0	-0.080	-0.058	16.236	-0.015	-0.015	0.000	0.000	0.000	0.000
168	D	224	VAL	0	-0.005	-0.008	11.367	-0.115	-0.115	0.000	0.000	0.000	0.000
169	D	225	GLU	-1	-0.863	-0.914	11.509	-0.598	-0.598	0.000	0.000	0.000	0.000
170	D	226	VAL	0	0.007	0.002	12.133	-0.012	-0.012	0.000	0.000	0.000	0.000
171	D	227	GLY	0	0.021	0.005	10.641	-0.009	-0.009	0.000	0.000	0.000	0.000
172	D	228	LYS	1	0.865	0.917	7.443	0.379	0.379	0.000	0.000	0.000	0.000
173	D	229	THR	0	-0.003	0.003	7.211	-0.078	-0.078	0.000	0.000	0.000	0.000
174	D	230	ALA	0	-0.001	-0.007	9.264	0.172	0.172	0.000	0.000	0.000	0.000
175	D	231	ALA	0	0.034	0.016	4.456	0.113	0.130	-0.001	-0.005	-0.011	0.000
176	D	232	TYR	0	-0.029	-0.007	5.087	0.203	0.246	-0.001	-0.003	-0.038	0.000
177	D	233	LEU	0	0.002	0.005	6.091	0.695	0.695	0.000	0.000	0.000	0.000
178	D	234	LEU	0	-0.021	0.011	7.654	0.177	0.177	0.000	0.000	0.000	0.000
179	D	235	SER	0	-0.022	0.009	3.696	0.219	0.577	0.006	-0.106	-0.257	0.000
180	D	236	ASP	-1	-0.865	-0.954	5.367	2.073	2.073	0.000	0.000	0.000	0.000
181	D	237	LEU	0	-0.036	-0.013	3.282	-1.570	-0.962	0.021	-0.176	-0.454	0.000
182	D	238	SER	0	-0.032	-0.024	6.943	-0.709	-0.709	0.000	0.000	0.000	0.000
183	D	239	SER	0	0.027	0.015	9.787	-0.460	-0.460	0.000	0.000	0.000	0.000
184	D	240	GLY	0	-0.029	-0.008	11.640	-0.190	-0.190	0.000	0.000	0.000	0.000
185	D	241	VAL	0	-0.051	-0.021	12.942	-0.121	-0.121	0.000	0.000	0.000	0.000
186	D	242	THR	0	0.064	0.028	14.407	-0.025	-0.025	0.000	0.000	0.000	0.000
187	D	243	GLY	0	0.013	0.003	17.200	0.003	0.003	0.000	0.000	0.000	0.000
188	D	244	GLU	-1	-0.902	-0.944	16.314	0.177	0.177	0.000	0.000	0.000	0.000
189	D	245	ASN	0	-0.089	-0.082	17.747	-0.064	-0.064	0.000	0.000	0.000	0.000
190	D	246	ILE	0	0.010	0.014	12.371	0.016	0.016	0.000	0.000	0.000	0.000
191	D	247	HIS	0	0.014	0.008	16.461	-0.082	-0.082	0.000	0.000	0.000	0.000
192	D	248	VAL	0	-0.053	-0.030	14.225	0.011	0.011	0.000	0.000	0.000	0.000
193	D	249	ASP	-1	-0.777	-0.864	17.294	-0.096	-0.096	0.000	0.000	0.000	0.000
194	D	250	SER	0	-0.094	-0.041	19.568	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	251	GLY	0	-0.098	-0.069	21.045	0.033	0.033	0.000	0.000	0.000	0.000

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