FMO DATABASE

FMODB ID: YZ7K2

Calculation Name: 4AEH-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEH

Chain ID: L

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2136367.880332
FMO2-HF: Nuclear repulsion	2054219.137301
FMO2-HF: Total energy	-82148.743031
FMO2-MP2: Total energy	-82388.202344

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:1:ASP)

Summations of interaction energy for fragment #1(L:1:ASP)

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.
-47.537	-42.398	4.493	-4.011	-5.617	-0.002

Interaction energy analysis for fragmet #1(L:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.966

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	3	GLN	0	0.005	-0.004	3.824	-6.565	-3.306	-0.008	-1.484	-1.767	0.008
4	L	4	MET	0	-0.033	-0.014	5.389	-5.497	-5.507	-0.001	-0.002	0.013	0.000
5	L	5	THR	0	-0.015	-0.009	8.924	-0.660	-0.660	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.010	-0.034	11.926	-0.004	-0.004	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.049	0.001	14.970	-0.541	-0.541	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.069	0.037	18.553	-0.070	-0.070	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.064	0.029	19.307	0.219	0.219	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.018	-0.012	20.355	-0.099	-0.099	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.031	-0.018	23.967	-0.040	-0.040	0.000	0.000	0.000	0.000
12	L	12	SER	0	-0.005	-0.015	27.070	0.035	0.035	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.058	-0.038	29.642	-0.036	-0.036	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.036	0.009	32.335	-0.118	-0.118	0.000	0.000	0.000	0.000
15	L	15	VAL	0	0.009	-0.001	34.963	0.165	0.165	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.016	0.001	36.070	-0.214	-0.214	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.885	-0.939	33.651	9.152	9.152	0.000	0.000	0.000	0.000
18	L	18	THR	0	-0.046	-0.027	30.482	0.114	0.114	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.014	0.017	25.886	0.031	0.031	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.014	-0.017	23.452	0.011	0.011	0.000	0.000	0.000	0.000
21	L	21	ILE	0	-0.029	0.006	19.248	0.078	0.078	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.018	-0.019	17.450	0.022	0.022	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.061	-0.014	13.502	0.312	0.312	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.903	0.960	13.378	-18.881	-18.881	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.044	0.025	8.779	1.544	1.544	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.038	0.018	5.521	-0.949	-0.949	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.871	-0.932	3.983	36.277	36.393	-0.001	-0.055	-0.060	0.000
28	L	28	ASN	0	-0.034	-0.022	8.232	-0.634	-0.634	0.000	0.000	0.000	0.000
29	L	29	ILE	0	0.071	0.043	7.668	0.843	0.843	0.000	0.000	0.000	0.000
30	L	30	TYR	0	-0.047	-0.023	10.192	-0.959	-0.959	0.000	0.000	0.000	0.000
31	L	31	ARG	1	0.893	0.929	13.658	-15.072	-15.072	0.000	0.000	0.000	0.000
32	L	32	ASN	0	-0.012	0.008	10.906	-1.419	-1.419	0.000	0.000	0.000	0.000
33	L	33	LEU	0	-0.007	-0.006	11.287	1.886	1.886	0.000	0.000	0.000	0.000
34	L	34	ALA	0	-0.019	0.002	13.575	-1.576	-1.576	0.000	0.000	0.000	0.000
35	L	35	TRP	0	0.025	-0.003	15.620	1.147	1.147	0.000	0.000	0.000	0.000
36	L	36	TYR	0	-0.023	-0.025	14.955	-1.328	-1.328	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.001	0.000	19.778	0.068	0.068	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.016	-0.024	21.167	0.501	0.501	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.888	0.949	23.515	-10.553	-10.553	0.000	0.000	0.000	0.000
40	L	40	GLN	0	0.068	0.023	26.535	0.433	0.433	0.000	0.000	0.000	0.000
41	L	41	GLY	0	0.004	-0.002	27.264	-0.340	-0.340	0.000	0.000	0.000	0.000
42	L	42	LYS	1	0.905	0.966	26.962	-10.253	-10.253	0.000	0.000	0.000	0.000
43	L	43	SER	0	0.040	0.016	23.188	0.286	0.286	0.000	0.000	0.000	0.000
44	L	44	PRO	0	0.006	-0.001	18.997	-0.426	-0.426	0.000	0.000	0.000	0.000
45	L	45	GLN	0	-0.031	-0.014	21.756	-0.557	-0.557	0.000	0.000	0.000	0.000
46	L	46	LEU	0	0.001	0.007	18.990	0.234	0.234	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.006	0.004	21.434	-0.599	-0.599	0.000	0.000	0.000	0.000
48	L	48	VAL	0	-0.003	-0.005	19.946	-0.491	-0.491	0.000	0.000	0.000	0.000
49	L	49	TYR	0	0.034	0.006	18.262	0.956	0.956	0.000	0.000	0.000	0.000
50	L	50	ALA	0	0.025	0.012	16.815	-0.564	-0.564	0.000	0.000	0.000	0.000
51	L	51	ALA	0	-0.015	0.003	16.705	-0.524	-0.524	0.000	0.000	0.000	0.000
52	L	52	THR	0	-0.092	-0.062	18.152	-0.500	-0.500	0.000	0.000	0.000	0.000
53	L	53	ASN	0	-0.010	0.017	21.538	-0.935	-0.935	0.000	0.000	0.000	0.000
54	L	54	LEU	0	0.023	0.017	22.910	0.499	0.499	0.000	0.000	0.000	0.000
55	L	55	ALA	0	0.005	0.000	23.615	-0.143	-0.143	0.000	0.000	0.000	0.000
56	L	56	ALA	0	0.024	-0.007	25.334	-0.386	-0.386	0.000	0.000	0.000	0.000
57	L	57	GLY	0	-0.010	-0.005	28.677	0.097	0.097	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.037	0.006	25.977	-0.140	-0.140	0.000	0.000	0.000	0.000
59	L	59	PRO	0	0.019	0.005	29.356	-0.184	-0.184	0.000	0.000	0.000	0.000
60	L	60	SER	0	0.043	0.003	30.165	0.301	0.301	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.817	0.903	31.033	-9.525	-9.525	0.000	0.000	0.000	0.000
62	L	62	PHE	0	-0.012	0.002	25.953	0.221	0.221	0.000	0.000	0.000	0.000
63	L	63	SER	0	0.009	0.007	26.152	-0.121	-0.121	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.037	0.029	21.922	0.345	0.345	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.040	-0.022	21.398	-0.499	-0.499	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.081	0.032	18.848	0.625	0.625	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.043	-0.023	16.997	-0.390	-0.390	0.000	0.000	0.000	0.000
68	L	68	GLY	0	0.063	0.036	14.715	0.074	0.074	0.000	0.000	0.000	0.000
69	L	69	THR	0	0.035	0.026	11.332	0.419	0.419	0.000	0.000	0.000	0.000
70	L	70	GLN	0	0.017	0.024	13.560	1.038	1.038	0.000	0.000	0.000	0.000
71	L	71	TYR	0	0.006	-0.012	13.115	-1.283	-1.283	0.000	0.000	0.000	0.000
72	L	72	SER	0	-0.010	-0.014	17.464	0.120	0.120	0.000	0.000	0.000	0.000
73	L	73	LEU	0	-0.002	0.017	20.575	-0.112	-0.112	0.000	0.000	0.000	0.000
74	L	74	LYS	1	0.910	0.954	22.412	-10.684	-10.684	0.000	0.000	0.000	0.000
75	L	75	ILE	0	0.014	0.010	25.935	-0.065	-0.065	0.000	0.000	0.000	0.000
76	L	76	ASN	0	-0.017	-0.041	28.776	0.161	0.161	0.000	0.000	0.000	0.000
77	L	77	SER	0	0.008	0.015	32.269	-0.252	-0.252	0.000	0.000	0.000	0.000
78	L	78	LEU	0	-0.024	-0.009	29.776	-0.050	-0.050	0.000	0.000	0.000	0.000
79	L	79	GLN	0	0.020	-0.002	33.125	-0.410	-0.410	0.000	0.000	0.000	0.000
80	L	80	SER	0	0.066	0.014	33.587	0.251	0.251	0.000	0.000	0.000	0.000
81	L	81	GLU	-1	-0.921	-0.958	32.880	9.101	9.101	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.722	-0.826	29.515	10.434	10.434	0.000	0.000	0.000	0.000
83	L	83	PHE	0	-0.002	0.031	28.459	0.479	0.479	0.000	0.000	0.000	0.000
84	L	84	GLY	0	-0.016	-0.016	26.764	-0.115	-0.115	0.000	0.000	0.000	0.000
85	L	85	SER	0	-0.022	-0.006	21.201	0.162	0.162	0.000	0.000	0.000	0.000
86	L	86	TYR	0	-0.014	-0.023	20.732	-0.182	-0.182	0.000	0.000	0.000	0.000
87	L	87	TYR	0	0.012	0.029	15.339	0.398	0.398	0.000	0.000	0.000	0.000
88	L	89	GLN	0	0.028	0.006	10.635	-0.994	-0.994	0.000	0.000	0.000	0.000
89	L	90	HIS	0	-0.014	0.023	4.645	-7.350	-7.281	-0.001	-0.005	-0.062	0.000
90	L	91	PHE	0	-0.020	-0.032	9.012	0.935	0.935	0.000	0.000	0.000	0.000
91	L	92	TRP	0	-0.037	-0.018	5.162	-3.275	-3.275	0.000	0.000	0.000	0.000
92	L	93	ASN	0	0.021	0.003	2.646	1.162	2.885	0.895	-1.090	-1.528	-0.011
93	L	94	ILE	0	-0.012	0.017	5.112	0.112	0.276	-0.001	-0.014	-0.148	0.000
94	L	95	PRO	0	0.045	0.012	1.932	2.766	2.416	3.612	-1.346	-1.916	0.001
95	L	96	PHE	0	0.039	0.014	4.636	2.403	2.460	-0.001	-0.007	-0.048	0.000
96	L	97	THR	0	0.013	0.005	4.468	-5.724	-5.613	-0.001	-0.008	-0.101	0.000
97	L	98	PHE	0	0.005	-0.003	7.281	-2.369	-2.369	0.000	0.000	0.000	0.000
98	L	99	GLY	0	-0.008	-0.012	9.932	2.092	2.092	0.000	0.000	0.000	0.000
99	L	100	SER	0	0.014	-0.009	12.022	-0.402	-0.402	0.000	0.000	0.000	0.000
100	L	101	GLY	0	0.009	0.010	13.881	-0.987	-0.987	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.070	-0.044	17.210	0.119	0.119	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.947	0.972	20.511	-12.260	-12.260	0.000	0.000	0.000	0.000
103	L	104	LEU	0	-0.037	-0.024	23.729	-0.151	-0.151	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.768	-0.795	27.022	9.682	9.682	0.000	0.000	0.000	0.000
105	L	106	ILE	0	0.030	-0.002	30.111	-0.005	-0.005	0.000	0.000	0.000	0.000
106	L	107	LYS	1	0.903	0.968	33.177	-9.478	-9.478	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.855	0.918	35.691	-7.944	-7.944	0.000	0.000	0.000	0.000
108	L	109	ALA	0	-0.008	0.002	38.946	0.079	0.079	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.797	-0.892	38.921	8.266	8.266	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.038	-0.022	40.862	-0.219	-0.219	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.039	0.021	41.395	0.199	0.199	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.021	0.008	41.126	-0.046	-0.046	0.000	0.000	0.000	0.000
113	L	114	THR	0	0.004	0.000	43.040	-0.224	-0.224	0.000	0.000	0.000	0.000
114	L	115	VAL	0	-0.012	-0.010	43.896	0.100	0.100	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.040	-0.020	45.998	-0.247	-0.247	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.019	-0.008	46.540	0.163	0.163	0.000	0.000	0.000	0.000
117	L	118	PHE	0	-0.022	-0.015	47.223	-0.161	-0.161	0.000	0.000	0.000	0.000
118	L	119	PRO	0	0.007	-0.001	48.937	0.130	0.130	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.021	0.022	49.677	0.029	0.029	0.000	0.000	0.000	0.000
120	L	121	SER	0	0.033	0.030	51.041	-0.112	-0.112	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.032	-0.001	53.102	-0.008	-0.008	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.873	-0.949	53.384	5.884	5.884	0.000	0.000	0.000	0.000
123	L	124	GLN	0	0.037	0.017	46.335	-0.052	-0.052	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.032	0.032	51.675	0.030	0.030	0.000	0.000	0.000	0.000
125	L	126	THR	0	-0.065	-0.025	53.919	-0.071	-0.071	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.105	-0.061	51.066	0.011	0.011	0.000	0.000	0.000	0.000
127	L	128	GLY	0	0.035	0.020	51.915	0.067	0.067	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.036	-0.018	48.646	0.102	0.102	0.000	0.000	0.000	0.000
129	L	130	ALA	0	0.004	-0.016	48.036	-0.145	-0.145	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.041	-0.022	44.072	0.106	0.106	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.019	-0.001	45.638	-0.150	-0.150	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.022	0.014	43.035	0.205	0.205	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.060	-0.021	42.634	-0.004	-0.004	0.000	0.000	0.000	0.000
134	L	135	PHE	0	-0.013	0.004	41.883	0.215	0.215	0.000	0.000	0.000	0.000
135	L	136	LEU	0	0.014	-0.011	39.034	-0.173	-0.173	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.041	-0.009	40.225	0.417	0.417	0.000	0.000	0.000	0.000
137	L	138	ASN	0	-0.004	-0.005	41.062	-0.186	-0.186	0.000	0.000	0.000	0.000
138	L	139	PHE	0	-0.005	0.004	35.313	-0.131	-0.131	0.000	0.000	0.000	0.000
139	L	140	TYR	0	-0.005	-0.025	33.892	0.154	0.154	0.000	0.000	0.000	0.000
140	L	141	PRO	0	-0.001	0.001	33.702	-0.203	-0.203	0.000	0.000	0.000	0.000
141	L	142	LYS	1	0.999	0.989	27.302	-11.367	-11.367	0.000	0.000	0.000	0.000
142	L	143	ASP	-1	-0.937	-0.943	29.917	10.633	10.633	0.000	0.000	0.000	0.000
143	L	144	ILE	0	-0.038	-0.024	32.641	-0.344	-0.344	0.000	0.000	0.000	0.000
144	L	145	ASN	0	-0.050	-0.021	32.961	0.414	0.414	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.040	0.020	36.043	-0.255	-0.255	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.910	0.971	37.952	-7.677	-7.677	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.024	-0.004	40.135	-0.320	-0.320	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.832	0.920	43.049	-6.911	-6.911	0.000	0.000	0.000	0.000
149	L	150	ILE	0	0.026	0.011	46.123	-0.069	-0.069	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.796	-0.892	48.790	6.027	6.027	0.000	0.000	0.000	0.000
151	L	152	GLY	0	-0.007	-0.003	49.902	-0.039	-0.039	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.015	-0.009	47.125	0.083	0.083	0.000	0.000	0.000	0.000
153	L	154	GLU	-1	-0.949	-0.978	39.364	8.101	8.101	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.849	0.931	42.089	-7.353	-7.353	0.000	0.000	0.000	0.000
155	L	156	GLN	0	0.042	0.009	35.900	0.282	0.282	0.000	0.000	0.000	0.000
156	L	157	ASN	0	0.005	-0.001	37.680	0.315	0.315	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.044	0.016	38.180	-0.221	-0.221	0.000	0.000	0.000	0.000
158	L	159	VAL	0	0.003	0.017	36.818	-0.168	-0.168	0.000	0.000	0.000	0.000
159	L	160	LEU	0	-0.013	0.016	34.875	0.290	0.290	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.032	0.014	33.460	-0.489	-0.489	0.000	0.000	0.000	0.000
161	L	162	SER	0	-0.021	-0.009	33.183	0.351	0.351	0.000	0.000	0.000	0.000
162	L	163	TRP	0	0.047	0.004	30.230	-0.156	-0.156	0.000	0.000	0.000	0.000
163	L	164	THR	0	0.009	0.015	32.666	0.124	0.124	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.938	-0.968	30.118	10.701	10.701	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.069	-0.038	32.330	-0.034	-0.034	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.846	-0.924	34.285	7.872	7.872	0.000	0.000	0.000	0.000
167	L	168	SER	0	-0.026	-0.027	37.871	-0.045	-0.045	0.000	0.000	0.000	0.000
168	L	169	LYS	1	0.913	0.964	38.725	-7.106	-7.106	0.000	0.000	0.000	0.000
169	L	170	ASP	-1	-0.806	-0.887	41.199	7.594	7.594	0.000	0.000	0.000	0.000
170	L	171	SER	0	-0.008	0.001	37.090	0.040	0.040	0.000	0.000	0.000	0.000
171	L	172	THR	0	-0.092	-0.049	37.095	0.202	0.202	0.000	0.000	0.000	0.000
172	L	173	TYR	0	-0.064	-0.089	31.637	0.338	0.338	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.045	0.030	36.484	-0.339	-0.339	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.035	0.002	34.814	0.295	0.295	0.000	0.000	0.000	0.000
175	L	176	SER	0	-0.022	-0.003	37.203	-0.321	-0.321	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.022	0.006	37.494	0.214	0.214	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.004	-0.014	39.157	-0.310	-0.310	0.000	0.000	0.000	0.000
178	L	179	LEU	0	0.011	0.022	40.107	0.199	0.199	0.000	0.000	0.000	0.000
179	L	180	THR	0	-0.009	-0.004	41.809	-0.246	-0.246	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.058	-0.021	43.333	0.120	0.120	0.000	0.000	0.000	0.000
181	L	182	THR	0	0.047	0.016	46.199	-0.023	-0.023	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.958	0.977	48.772	-5.722	-5.722	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.871	-0.940	52.149	5.894	5.894	0.000	0.000	0.000	0.000
184	L	185	GLU	-1	-0.922	-0.980	47.899	6.527	6.527	0.000	0.000	0.000	0.000
185	L	186	TYR	0	0.015	-0.002	50.465	-0.036	-0.036	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.903	-0.975	51.745	5.632	5.632	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.901	0.981	51.165	-6.259	-6.259	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.801	0.920	50.801	-6.348	-6.348	0.000	0.000	0.000	0.000
189	L	190	ASN	0	0.006	0.009	54.339	-0.104	-0.104	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.055	-0.014	53.216	-0.003	-0.003	0.000	0.000	0.000	0.000
191	L	192	TYR	0	0.018	0.004	48.291	0.171	0.171	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.006	-0.032	46.915	-0.121	-0.121	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.857	-0.941	43.088	6.993	6.993	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.032	0.008	40.809	0.223	0.223	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.022	-0.004	38.344	-0.186	-0.186	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.066	0.023	37.145	0.068	0.068	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.867	0.937	36.946	-8.554	-8.554	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.063	-0.057	38.688	-0.170	-0.170	0.000	0.000	0.000	0.000
199	L	201	SER	0	-0.042	-0.033	41.625	-0.201	-0.201	0.000	0.000	0.000	0.000
200	L	202	THR	0	0.043	0.030	39.419	0.046	0.046	0.000	0.000	0.000	0.000
201	L	203	SER	0	0.015	0.016	41.704	0.025	0.025	0.000	0.000	0.000	0.000
202	L	204	PRO	0	-0.016	-0.002	42.907	-0.036	-0.036	0.000	0.000	0.000	0.000
203	L	205	ILE	0	0.012	0.007	44.315	-0.227	-0.227	0.000	0.000	0.000	0.000
204	L	206	VAL	0	0.001	0.002	45.543	0.136	0.136	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.890	0.957	47.766	-6.519	-6.519	0.000	0.000	0.000	0.000
206	L	208	SER	0	0.055	0.024	48.903	0.169	0.169	0.000	0.000	0.000	0.000
207	L	209	PHE	0	-0.007	0.011	50.061	-0.087	-0.087	0.000	0.000	0.000	0.000
208	L	210	ASN	0	-0.013	-0.015	53.821	0.059	0.059	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.905	0.959	54.964	-5.760	-5.760	0.000	0.000	0.000	0.000

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