FMO DATABASE

FMODB ID: 3952L

Calculation Name: 4ALN-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ALN

Chain ID: L

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2091401.095347
FMO2-HF: Nuclear repulsion	2018082.532666
FMO2-HF: Total energy	-73318.562682
FMO2-MP2: Total energy	-73535.392222

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(L:3:ASN)

Summations of interaction energy for fragment #1(L: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.
-24.84	-23.494	15.509	-8.656	-8.198	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.028

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	L	5	GLU	-1	-0.794	-0.887	1.842	-20.170	-20.414	13.884	-7.709	-5.930	-0.049
4	L	6	ASN	0	-0.126	-0.070	4.905	0.970	1.029	-0.001	-0.005	-0.053	0.000
5	L	7	LYS	1	0.855	0.937	6.002	1.684	1.684	0.000	0.000	0.000	0.000
6	L	8	THR	0	0.024	0.015	8.678	-0.151	-0.151	0.000	0.000	0.000	0.000
7	L	9	TYR	0	-0.016	0.004	6.757	0.078	0.078	0.000	0.000	0.000	0.000
8	L	10	VAL	0	0.035	0.030	12.386	-0.029	-0.029	0.000	0.000	0.000	0.000
9	L	11	ILE	0	-0.046	-0.020	12.368	0.084	0.084	0.000	0.000	0.000	0.000
10	L	12	MET	0	0.007	0.008	16.408	0.012	0.012	0.000	0.000	0.000	0.000
11	L	13	GLY	0	0.064	0.028	19.781	0.022	0.022	0.000	0.000	0.000	0.000
12	L	14	ILE	0	-0.100	-0.043	17.388	0.020	0.020	0.000	0.000	0.000	0.000
13	L	15	ALA	0	-0.040	-0.016	21.686	0.017	0.017	0.000	0.000	0.000	0.000
14	L	16	ASN	0	0.007	-0.018	24.302	-0.003	-0.003	0.000	0.000	0.000	0.000
15	L	17	LYS	1	0.889	0.927	21.895	0.293	0.293	0.000	0.000	0.000	0.000
16	L	18	ARG	1	0.925	0.963	21.385	0.160	0.160	0.000	0.000	0.000	0.000
17	L	19	SER	0	0.049	0.054	21.320	0.021	0.021	0.000	0.000	0.000	0.000
18	L	20	ILE	0	0.089	0.027	17.950	-0.041	-0.041	0.000	0.000	0.000	0.000
19	L	21	ALA	0	0.059	0.036	17.032	-0.036	-0.036	0.000	0.000	0.000	0.000
20	L	22	PHE	0	0.029	0.005	16.115	-0.063	-0.063	0.000	0.000	0.000	0.000
21	L	23	GLY	0	-0.047	-0.025	15.571	-0.084	-0.084	0.000	0.000	0.000	0.000
22	L	24	VAL	0	0.010	0.000	11.837	-0.099	-0.099	0.000	0.000	0.000	0.000
23	L	25	ALA	0	0.023	0.014	11.440	-0.147	-0.147	0.000	0.000	0.000	0.000
24	L	26	LYS	1	0.912	0.971	11.485	0.352	0.352	0.000	0.000	0.000	0.000
25	L	27	VAL	0	0.006	0.009	7.814	-0.173	-0.173	0.000	0.000	0.000	0.000
26	L	28	LEU	0	0.044	0.018	6.866	-0.440	-0.440	0.000	0.000	0.000	0.000
27	L	29	ASP	-1	-0.772	-0.868	7.259	-2.125	-2.125	0.000	0.000	0.000	0.000
28	L	30	GLN	0	-0.079	-0.042	8.055	-0.349	-0.349	0.000	0.000	0.000	0.000
29	L	31	LEU	0	-0.057	-0.025	2.341	-1.602	-0.767	1.617	-0.611	-1.842	0.000
30	L	32	GLY	0	-0.001	0.001	3.556	-3.278	-2.791	0.011	-0.311	-0.187	-0.002
31	L	33	ALA	0	-0.002	0.016	5.899	0.109	0.109	0.000	0.000	0.000	0.000
32	L	34	LYS	1	0.864	0.930	7.672	1.527	1.527	0.000	0.000	0.000	0.000
33	L	35	LEU	0	-0.043	-0.036	10.269	0.158	0.158	0.000	0.000	0.000	0.000
34	L	36	VAL	0	0.032	0.025	13.665	0.082	0.082	0.000	0.000	0.000	0.000
35	L	37	PHE	0	0.001	-0.008	15.137	0.022	0.022	0.000	0.000	0.000	0.000
36	L	38	THR	0	0.058	0.022	19.267	0.028	0.028	0.000	0.000	0.000	0.000
37	L	39	TYR	0	-0.094	-0.064	22.413	0.003	0.003	0.000	0.000	0.000	0.000
38	L	40	ARG	1	0.892	0.934	25.275	0.159	0.159	0.000	0.000	0.000	0.000
39	L	41	LYS	1	0.960	0.967	28.614	0.153	0.153	0.000	0.000	0.000	0.000
40	L	42	GLU	-1	-0.710	-0.842	30.138	-0.256	-0.256	0.000	0.000	0.000	0.000
41	L	43	ARG	1	0.877	0.925	31.569	0.149	0.149	0.000	0.000	0.000	0.000
42	L	44	SER	0	-0.023	-0.018	27.260	0.002	0.002	0.000	0.000	0.000	0.000
43	L	45	ARG	1	0.910	0.985	26.320	0.330	0.330	0.000	0.000	0.000	0.000
44	L	46	LYS	1	0.972	0.976	26.485	0.224	0.224	0.000	0.000	0.000	0.000
45	L	47	GLU	-1	-0.819	-0.899	25.158	-0.329	-0.329	0.000	0.000	0.000	0.000
46	L	48	LEU	0	0.041	0.014	20.711	-0.019	-0.019	0.000	0.000	0.000	0.000
47	L	49	GLU	-1	-0.814	-0.895	22.109	-0.403	-0.403	0.000	0.000	0.000	0.000
48	L	50	LYS	1	0.765	0.874	23.267	0.347	0.347	0.000	0.000	0.000	0.000
49	L	51	LEU	0	-0.068	-0.031	19.985	-0.010	-0.010	0.000	0.000	0.000	0.000
50	L	52	LEU	0	-0.017	-0.020	17.938	-0.045	-0.045	0.000	0.000	0.000	0.000
51	L	53	GLU	-1	-0.810	-0.879	18.929	-0.447	-0.447	0.000	0.000	0.000	0.000
52	L	54	GLN	0	-0.112	-0.063	18.422	-0.023	-0.023	0.000	0.000	0.000	0.000
53	L	55	LEU	0	-0.069	-0.014	13.673	-0.025	-0.025	0.000	0.000	0.000	0.000
54	L	56	ASN	0	-0.051	-0.017	11.971	0.211	0.211	0.000	0.000	0.000	0.000
55	L	57	GLN	0	-0.002	-0.028	11.126	-0.070	-0.070	0.000	0.000	0.000	0.000
56	L	58	PRO	0	-0.042	-0.005	12.862	0.126	0.126	0.000	0.000	0.000	0.000
57	L	59	GLU	-1	-0.823	-0.902	15.877	-0.778	-0.778	0.000	0.000	0.000	0.000
58	L	60	ALA	0	-0.017	-0.017	17.780	-0.053	-0.053	0.000	0.000	0.000	0.000
59	L	61	HIS	0	-0.015	-0.010	17.333	0.113	0.113	0.000	0.000	0.000	0.000
60	L	62	LEU	0	-0.078	-0.046	20.404	-0.003	-0.003	0.000	0.000	0.000	0.000
61	L	63	TYR	0	0.019	-0.032	21.295	0.012	0.012	0.000	0.000	0.000	0.000
62	L	64	GLN	0	-0.107	-0.051	24.756	0.007	0.007	0.000	0.000	0.000	0.000
63	L	65	ILE	0	0.053	0.025	23.804	0.007	0.007	0.000	0.000	0.000	0.000
64	L	66	ASP	-1	-0.849	-0.920	27.167	-0.143	-0.143	0.000	0.000	0.000	0.000
65	L	67	VAL	0	-0.009	-0.022	25.138	0.010	0.010	0.000	0.000	0.000	0.000
66	L	68	GLN	0	-0.093	-0.024	28.394	0.019	0.019	0.000	0.000	0.000	0.000
67	L	69	SER	0	-0.082	-0.073	31.490	0.012	0.012	0.000	0.000	0.000	0.000
68	L	70	ASP	-1	-0.840	-0.931	31.536	-0.089	-0.089	0.000	0.000	0.000	0.000
69	L	71	GLU	-1	-0.972	-0.989	31.240	-0.134	-0.134	0.000	0.000	0.000	0.000
70	L	72	GLU	-1	-0.789	-0.864	29.949	-0.175	-0.175	0.000	0.000	0.000	0.000
71	L	73	VAL	0	-0.021	-0.010	25.628	-0.024	-0.024	0.000	0.000	0.000	0.000
72	L	74	ILE	0	0.025	0.023	26.670	-0.016	-0.016	0.000	0.000	0.000	0.000
73	L	75	ASN	0	-0.029	-0.016	27.795	-0.010	-0.010	0.000	0.000	0.000	0.000
74	L	76	GLY	0	0.017	-0.003	26.252	-0.018	-0.018	0.000	0.000	0.000	0.000
75	L	77	PHE	0	0.017	-0.014	19.486	-0.037	-0.037	0.000	0.000	0.000	0.000
76	L	78	GLU	-1	-0.796	-0.862	23.605	-0.228	-0.228	0.000	0.000	0.000	0.000
77	L	79	GLN	0	-0.085	-0.039	25.724	0.009	0.009	0.000	0.000	0.000	0.000
78	L	80	ILE	0	0.009	0.026	19.421	-0.029	-0.029	0.000	0.000	0.000	0.000
79	L	81	GLY	0	0.039	0.009	21.651	-0.039	-0.039	0.000	0.000	0.000	0.000
80	L	82	LYS	1	0.723	0.842	22.705	0.208	0.208	0.000	0.000	0.000	0.000
81	L	83	ASP	-1	-0.861	-0.912	22.923	-0.382	-0.382	0.000	0.000	0.000	0.000
82	L	84	VAL	0	-0.116	-0.056	16.875	-0.055	-0.055	0.000	0.000	0.000	0.000
83	L	85	GLY	0	-0.001	0.008	18.284	-0.059	-0.059	0.000	0.000	0.000	0.000
84	L	86	ASN	0	-0.039	-0.034	17.443	0.016	0.016	0.000	0.000	0.000	0.000
85	L	87	ILE	0	-0.039	-0.022	14.691	-0.111	-0.111	0.000	0.000	0.000	0.000
86	L	88	ASP	-1	-0.760	-0.866	10.416	-0.937	-0.937	0.000	0.000	0.000	0.000
87	L	89	GLY	0	0.025	-0.028	12.341	0.194	0.194	0.000	0.000	0.000	0.000
88	L	90	VAL	0	-0.033	-0.011	13.208	-0.113	-0.113	0.000	0.000	0.000	0.000
89	L	91	TYR	0	0.004	-0.017	13.662	0.062	0.062	0.000	0.000	0.000	0.000
90	L	92	HIS	0	0.024	-0.013	15.638	-0.060	-0.060	0.000	0.000	0.000	0.000
91	L	93	SER	0	-0.050	-0.017	19.090	0.040	0.040	0.000	0.000	0.000	0.000
92	L	94	ILE	0	0.009	-0.001	20.817	-0.009	-0.009	0.000	0.000	0.000	0.000
93	L	108	GLU	-1	-0.860	-0.952	37.722	-0.021	-0.021	0.000	0.000	0.000	0.000
94	L	109	THR	0	-0.018	-0.020	41.573	0.004	0.004	0.000	0.000	0.000	0.000
95	L	110	SER	0	-0.044	-0.027	43.793	0.002	0.002	0.000	0.000	0.000	0.000
96	L	111	ARG	1	1.003	0.998	43.095	0.012	0.012	0.000	0.000	0.000	0.000
97	L	112	GLU	-1	-0.825	-0.902	41.843	-0.028	-0.028	0.000	0.000	0.000	0.000
98	L	113	GLY	0	0.033	0.023	39.757	-0.003	-0.003	0.000	0.000	0.000	0.000
99	L	114	PHE	0	-0.002	-0.008	38.145	-0.002	-0.002	0.000	0.000	0.000	0.000
100	L	115	LEU	0	0.006	-0.012	37.065	0.001	0.001	0.000	0.000	0.000	0.000
101	L	116	LEU	0	0.019	0.028	35.678	-0.002	-0.002	0.000	0.000	0.000	0.000
102	L	117	ALA	0	0.000	0.000	33.764	-0.006	-0.006	0.000	0.000	0.000	0.000
103	L	118	GLN	0	-0.002	0.002	32.266	0.001	0.001	0.000	0.000	0.000	0.000
104	L	119	ASP	-1	-0.872	-0.935	31.720	-0.065	-0.065	0.000	0.000	0.000	0.000
105	L	120	ILE	0	0.019	0.002	29.213	-0.006	-0.006	0.000	0.000	0.000	0.000
106	L	121	SER	0	-0.112	-0.037	28.032	-0.009	-0.009	0.000	0.000	0.000	0.000
107	L	122	SER	0	-0.014	-0.016	27.001	0.005	0.005	0.000	0.000	0.000	0.000
108	L	123	TYR	0	0.011	0.009	27.591	0.006	0.006	0.000	0.000	0.000	0.000
109	L	124	SER	0	0.024	-0.017	26.524	-0.002	-0.002	0.000	0.000	0.000	0.000
110	L	125	LEU	0	0.017	0.025	20.951	-0.014	-0.014	0.000	0.000	0.000	0.000
111	L	126	THR	0	0.013	0.012	24.438	-0.005	-0.005	0.000	0.000	0.000	0.000
112	L	127	ILE	0	-0.006	0.016	26.432	-0.001	-0.001	0.000	0.000	0.000	0.000
113	L	128	VAL	0	0.022	-0.004	21.170	-0.012	-0.012	0.000	0.000	0.000	0.000
114	L	129	ALA	0	-0.020	-0.012	21.669	-0.017	-0.017	0.000	0.000	0.000	0.000
115	L	130	HIS	0	-0.066	-0.032	22.739	0.001	0.001	0.000	0.000	0.000	0.000
116	L	131	GLU	-1	-0.801	-0.898	24.985	-0.123	-0.123	0.000	0.000	0.000	0.000
117	L	132	ALA	0	0.037	0.018	19.231	-0.020	-0.020	0.000	0.000	0.000	0.000
118	L	133	LYS	1	0.843	0.925	20.561	-0.039	-0.039	0.000	0.000	0.000	0.000
119	L	134	LYS	1	0.753	0.869	21.895	0.128	0.128	0.000	0.000	0.000	0.000
120	L	135	LEU	0	-0.070	-0.021	19.199	-0.011	-0.011	0.000	0.000	0.000	0.000
121	L	136	MET	0	-0.040	0.004	15.612	-0.037	-0.037	0.000	0.000	0.000	0.000
122	L	137	PRO	0	0.006	0.008	18.518	0.058	0.058	0.000	0.000	0.000	0.000
123	L	138	GLU	-1	-0.966	-0.986	16.949	-0.134	-0.134	0.000	0.000	0.000	0.000
124	L	139	GLY	0	0.015	0.020	16.637	0.074	0.074	0.000	0.000	0.000	0.000
125	L	140	GLY	0	0.015	-0.006	13.302	-0.096	-0.096	0.000	0.000	0.000	0.000
126	L	141	SER	0	-0.123	-0.056	11.816	0.083	0.083	0.000	0.000	0.000	0.000
127	L	142	ILE	0	0.033	0.011	13.840	-0.131	-0.131	0.000	0.000	0.000	0.000
128	L	143	VAL	0	0.012	0.003	12.956	0.074	0.074	0.000	0.000	0.000	0.000
129	L	144	ALA	0	0.026	0.033	16.211	-0.074	-0.074	0.000	0.000	0.000	0.000
130	L	145	THR	0	-0.048	-0.013	17.557	0.030	0.030	0.000	0.000	0.000	0.000
131	L	146	THR	0	-0.010	0.004	19.792	-0.029	-0.029	0.000	0.000	0.000	0.000
132	L	159	VAL	0	-0.015	-0.009	36.760	0.003	0.003	0.000	0.000	0.000	0.000
133	L	160	MET	0	0.056	0.015	32.549	0.004	0.004	0.000	0.000	0.000	0.000
134	L	161	GLY	0	0.011	0.011	32.419	0.003	0.003	0.000	0.000	0.000	0.000
135	L	162	VAL	0	-0.006	-0.006	32.534	0.007	0.007	0.000	0.000	0.000	0.000
136	L	163	ALA	0	0.011	0.004	31.888	0.005	0.005	0.000	0.000	0.000	0.000
137	L	164	LYS	1	0.905	0.948	26.435	0.024	0.024	0.000	0.000	0.000	0.000
138	L	165	ALA	0	0.024	0.022	28.534	0.010	0.010	0.000	0.000	0.000	0.000
139	L	166	SER	0	-0.003	-0.009	29.928	0.011	0.011	0.000	0.000	0.000	0.000
140	L	167	LEU	0	0.029	0.026	23.818	0.007	0.007	0.000	0.000	0.000	0.000
141	L	168	GLU	-1	-0.880	-0.947	25.041	0.147	0.147	0.000	0.000	0.000	0.000
142	L	169	ALA	0	-0.060	-0.031	25.915	0.021	0.021	0.000	0.000	0.000	0.000
143	L	170	ASN	0	0.000	-0.015	26.490	0.017	0.017	0.000	0.000	0.000	0.000
144	L	171	VAL	0	-0.006	-0.001	21.158	0.005	0.005	0.000	0.000	0.000	0.000
145	L	172	LYS	1	0.924	0.984	23.436	-0.157	-0.157	0.000	0.000	0.000	0.000
146	L	173	TYR	0	-0.009	-0.020	25.285	0.013	0.013	0.000	0.000	0.000	0.000
147	L	174	LEU	0	0.042	0.033	23.393	-0.004	-0.004	0.000	0.000	0.000	0.000
148	L	175	ALA	0	-0.025	-0.007	21.375	0.003	0.003	0.000	0.000	0.000	0.000
149	L	176	LEU	0	-0.117	-0.054	22.327	0.021	0.021	0.000	0.000	0.000	0.000
150	L	177	ASP	-1	-0.964	-1.003	25.479	0.069	0.069	0.000	0.000	0.000	0.000
151	L	178	LEU	0	0.012	0.004	21.793	-0.012	-0.012	0.000	0.000	0.000	0.000
152	L	179	GLY	0	0.029	0.035	21.365	0.009	0.009	0.000	0.000	0.000	0.000
153	L	180	PRO	0	-0.061	-0.043	21.759	0.026	0.026	0.000	0.000	0.000	0.000
154	L	181	ASP	-1	-0.858	-0.916	22.341	0.049	0.049	0.000	0.000	0.000	0.000
155	L	182	ASN	0	-0.066	-0.036	15.977	0.040	0.040	0.000	0.000	0.000	0.000
156	L	183	ILE	0	0.016	0.011	17.189	-0.006	-0.006	0.000	0.000	0.000	0.000
157	L	184	ARG	1	0.800	0.923	10.722	-0.831	-0.831	0.000	0.000	0.000	0.000
158	L	185	VAL	0	0.020	0.016	16.542	-0.055	-0.055	0.000	0.000	0.000	0.000
159	L	186	ASN	0	0.020	0.015	15.172	0.057	0.057	0.000	0.000	0.000	0.000
160	L	187	ALA	0	-0.035	-0.028	18.018	-0.066	-0.066	0.000	0.000	0.000	0.000
161	L	188	ILE	0	-0.006	0.011	14.128	0.044	0.044	0.000	0.000	0.000	0.000
162	L	189	SER	0	0.011	0.003	18.664	-0.056	-0.056	0.000	0.000	0.000	0.000
163	L	222	ASP	-1	-0.787	-0.910	17.720	-0.217	-0.217	0.000	0.000	0.000	0.000
164	L	223	GLN	0	-0.092	-0.072	17.721	0.017	0.017	0.000	0.000	0.000	0.000
165	L	224	VAL	0	0.002	0.006	12.597	-0.020	-0.020	0.000	0.000	0.000	0.000
166	L	225	GLU	-1	-0.850	-0.906	13.170	-0.001	-0.001	0.000	0.000	0.000	0.000
167	L	226	VAL	0	0.016	0.010	13.638	0.070	0.070	0.000	0.000	0.000	0.000
168	L	227	GLY	0	0.069	0.028	12.336	0.054	0.054	0.000	0.000	0.000	0.000
169	L	228	LYS	1	0.840	0.922	9.374	0.117	0.117	0.000	0.000	0.000	0.000
170	L	229	THR	0	0.005	0.008	9.413	0.245	0.245	0.000	0.000	0.000	0.000
171	L	230	ALA	0	0.006	-0.020	10.973	0.161	0.161	0.000	0.000	0.000	0.000
172	L	231	ALA	0	0.008	0.007	5.909	0.001	0.001	0.000	0.000	0.000	0.000
173	L	232	TYR	0	-0.023	-0.016	7.019	0.210	0.210	0.000	0.000	0.000	0.000
174	L	233	LEU	0	-0.005	0.000	8.374	0.281	0.281	0.000	0.000	0.000	0.000
175	L	234	LEU	0	-0.026	-0.002	8.532	0.039	0.039	0.000	0.000	0.000	0.000
176	L	235	SER	0	-0.024	0.002	4.680	0.431	0.437	-0.001	-0.007	0.002	0.000
177	L	236	ASP	-1	-0.874	-0.958	6.407	2.129	2.129	0.000	0.000	0.000	0.000
178	L	237	LEU	0	-0.011	-0.014	4.451	-0.611	-0.408	-0.001	-0.013	-0.188	0.000
179	L	238	SER	0	-0.064	-0.024	7.565	-0.550	-0.550	0.000	0.000	0.000	0.000
180	L	239	SER	0	0.043	0.021	10.698	-0.427	-0.427	0.000	0.000	0.000	0.000
181	L	240	GLY	0	-0.037	-0.010	12.511	-0.184	-0.184	0.000	0.000	0.000	0.000
182	L	241	VAL	0	-0.076	-0.028	14.634	-0.110	-0.110	0.000	0.000	0.000	0.000
183	L	242	THR	0	0.066	0.021	16.025	-0.024	-0.024	0.000	0.000	0.000	0.000
184	L	243	GLY	0	0.010	-0.010	18.624	-0.012	-0.012	0.000	0.000	0.000	0.000
185	L	244	GLU	-1	-0.938	-0.963	18.161	0.367	0.367	0.000	0.000	0.000	0.000
186	L	245	ASN	0	-0.080	-0.047	19.279	-0.034	-0.034	0.000	0.000	0.000	0.000
187	L	246	ILE	0	0.020	0.015	15.094	0.023	0.023	0.000	0.000	0.000	0.000
188	L	247	HIS	0	0.023	0.005	19.141	-0.031	-0.031	0.000	0.000	0.000	0.000
189	L	248	VAL	0	-0.033	-0.008	16.358	0.029	0.029	0.000	0.000	0.000	0.000
190	L	249	ASP	-1	-0.817	-0.897	19.384	0.092	0.092	0.000	0.000	0.000	0.000
191	L	250	SER	0	-0.059	-0.035	21.149	-0.015	-0.015	0.000	0.000	0.000	0.000
192	L	251	GLY	0	-0.005	0.008	22.356	0.003	0.003	0.000	0.000	0.000	0.000
193	L	252	PHE	0	-0.118	-0.074	23.866	-0.006	-0.006	0.000	0.000	0.000	0.000

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