FMO DATABASE

FMODB ID: 17VGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2142813.050143
FMO2-HF: Nuclear repulsion	2060663.068044
FMO2-HF: Total energy	-82149.982099
FMO2-MP2: Total energy	-82389.416475

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.
-85.866	-79.827	12.155	-8.811	-9.382	0.079

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 : -0.842 / q_NPA : -0.908

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	-0.071	-0.036	1.820	-38.979	-35.840	10.502	-7.254	-6.386	0.088
4	L	4	MET	0	-0.026	-0.010	4.874	-6.222	-6.215	-0.001	-0.011	0.004	0.000
5	L	5	THR	0	0.007	-0.001	8.600	-2.004	-2.004	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.009	-0.023	11.273	-0.347	-0.347	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.059	-0.010	14.323	-0.509	-0.509	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.058	0.029	17.857	-0.163	-0.163	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.069	0.034	18.697	0.253	0.253	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.021	-0.014	19.721	-0.105	-0.105	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.029	-0.018	23.419	-0.019	-0.019	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.027	0.005	26.455	0.010	0.010	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.061	-0.038	28.730	-0.078	-0.078	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.013	-0.028	31.673	-0.197	-0.197	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.008	-0.007	34.465	0.170	0.170	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.000	0.012	36.017	-0.216	-0.216	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.776	-0.851	33.048	9.426	9.426	0.000	0.000	0.000	0.000
18	L	18	THR	0	-0.024	-0.018	30.348	0.054	0.054	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.009	0.007	25.903	0.047	0.047	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.010	-0.020	23.250	-0.066	-0.066	0.000	0.000	0.000	0.000
21	L	21	ILE	0	0.006	0.023	19.019	0.035	0.035	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.017	-0.009	17.264	0.155	0.155	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.001	0.012	13.217	0.200	0.200	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.882	0.946	12.597	-19.819	-19.819	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.035	0.022	8.735	1.519	1.519	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.020	0.014	4.984	-2.699	-2.590	-0.001	-0.014	-0.094	0.000
27	L	27	GLU	-1	-0.793	-0.894	4.307	34.862	34.973	-0.001	-0.026	-0.084	0.000
28	L	28	ASN	0	-0.047	-0.032	8.017	-1.136	-1.136	0.000	0.000	0.000	0.000
29	L	29	ILE	0	0.074	0.044	7.704	0.241	0.241	0.000	0.000	0.000	0.000
30	L	30	TYR	0	-0.022	-0.014	10.263	-1.768	-1.768	0.000	0.000	0.000	0.000
31	L	31	ARG	1	0.869	0.927	13.874	-15.158	-15.158	0.000	0.000	0.000	0.000
32	L	32	ASN	0	-0.019	0.010	10.929	-1.482	-1.482	0.000	0.000	0.000	0.000
33	L	33	LEU	0	-0.018	-0.015	11.219	1.915	1.915	0.000	0.000	0.000	0.000
34	L	34	ALA	0	-0.029	-0.006	13.521	-1.575	-1.575	0.000	0.000	0.000	0.000
35	L	35	TRP	0	0.005	-0.005	15.462	1.191	1.191	0.000	0.000	0.000	0.000
36	L	36	TYR	0	-0.020	-0.021	14.906	-1.330	-1.330	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.014	0.006	19.785	0.017	0.017	0.000	0.000	0.000	0.000
38	L	38	GLN	0	0.006	-0.008	20.937	0.735	0.735	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.846	0.925	23.377	-10.637	-10.637	0.000	0.000	0.000	0.000
40	L	40	GLN	0	0.075	0.029	26.493	0.452	0.452	0.000	0.000	0.000	0.000
41	L	41	GLY	0	0.002	0.005	27.222	-0.359	-0.359	0.000	0.000	0.000	0.000
42	L	42	LYS	1	0.909	0.959	26.539	-10.368	-10.368	0.000	0.000	0.000	0.000
43	L	43	SER	0	0.074	0.032	22.954	0.420	0.420	0.000	0.000	0.000	0.000
44	L	44	PRO	0	0.003	0.005	18.647	-0.434	-0.434	0.000	0.000	0.000	0.000
45	L	45	GLN	0	-0.053	-0.023	21.396	-0.652	-0.652	0.000	0.000	0.000	0.000
46	L	46	LEU	0	0.001	0.004	19.021	0.246	0.246	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.025	-0.002	21.270	-0.603	-0.603	0.000	0.000	0.000	0.000
48	L	48	VAL	0	-0.017	-0.012	20.535	-0.535	-0.535	0.000	0.000	0.000	0.000
49	L	49	TYR	0	0.037	0.011	18.225	0.906	0.906	0.000	0.000	0.000	0.000
50	L	50	ALA	0	0.039	0.017	17.075	-0.558	-0.558	0.000	0.000	0.000	0.000
51	L	51	ALA	0	0.004	0.004	16.612	-0.409	-0.409	0.000	0.000	0.000	0.000
52	L	52	THR	0	-0.067	-0.046	18.202	-0.197	-0.197	0.000	0.000	0.000	0.000
53	L	53	ASN	0	-0.036	0.000	21.583	-0.645	-0.645	0.000	0.000	0.000	0.000
54	L	54	LEU	0	0.014	0.011	22.989	0.455	0.455	0.000	0.000	0.000	0.000
55	L	55	ALA	0	0.012	0.004	23.583	-0.165	-0.165	0.000	0.000	0.000	0.000
56	L	56	ALA	0	0.004	-0.015	25.459	-0.358	-0.358	0.000	0.000	0.000	0.000
57	L	57	GLY	0	0.018	0.014	28.788	0.016	0.016	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.039	0.001	25.906	-0.155	-0.155	0.000	0.000	0.000	0.000
59	L	59	PRO	0	0.019	0.002	29.316	-0.152	-0.152	0.000	0.000	0.000	0.000
60	L	60	SER	0	0.042	0.007	30.297	0.307	0.307	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.753	0.855	30.906	-9.628	-9.628	0.000	0.000	0.000	0.000
62	L	62	PHE	0	-0.017	-0.006	25.795	0.273	0.273	0.000	0.000	0.000	0.000
63	L	63	SER	0	-0.005	-0.009	26.221	-0.197	-0.197	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.031	0.020	22.012	0.333	0.333	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.033	-0.017	21.138	-0.569	-0.569	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.081	0.030	18.459	0.737	0.737	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.047	-0.017	17.115	-0.839	-0.839	0.000	0.000	0.000	0.000
68	L	68	GLY	0	0.076	0.045	14.603	0.210	0.210	0.000	0.000	0.000	0.000
69	L	69	THR	0	0.050	0.040	11.053	0.378	0.378	0.000	0.000	0.000	0.000
70	L	70	GLN	0	0.001	0.017	13.207	1.256	1.256	0.000	0.000	0.000	0.000
71	L	71	TYR	0	0.013	-0.020	12.993	-1.507	-1.507	0.000	0.000	0.000	0.000
72	L	72	SER	0	-0.021	-0.032	17.329	0.338	0.338	0.000	0.000	0.000	0.000
73	L	73	LEU	0	-0.022	0.013	19.900	-0.172	-0.172	0.000	0.000	0.000	0.000
74	L	74	LYS	1	0.889	0.939	22.085	-10.815	-10.815	0.000	0.000	0.000	0.000
75	L	75	ILE	0	0.031	0.023	25.789	-0.042	-0.042	0.000	0.000	0.000	0.000
76	L	76	ASN	0	-0.012	-0.015	28.724	0.047	0.047	0.000	0.000	0.000	0.000
77	L	77	SER	0	0.001	0.000	32.118	-0.237	-0.237	0.000	0.000	0.000	0.000
78	L	78	LEU	0	-0.013	0.006	29.467	-0.042	-0.042	0.000	0.000	0.000	0.000
79	L	79	GLN	0	0.039	0.006	32.856	-0.398	-0.398	0.000	0.000	0.000	0.000
80	L	80	SER	0	0.051	0.007	33.311	0.273	0.273	0.000	0.000	0.000	0.000
81	L	81	GLU	-1	-0.816	-0.896	32.234	9.288	9.288	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.736	-0.825	29.211	10.615	10.615	0.000	0.000	0.000	0.000
83	L	83	PHE	0	-0.008	0.024	28.202	0.471	0.471	0.000	0.000	0.000	0.000
84	L	84	GLY	0	0.001	-0.009	26.690	-0.185	-0.185	0.000	0.000	0.000	0.000
85	L	85	SER	0	0.008	0.011	21.045	-0.090	-0.090	0.000	0.000	0.000	0.000
86	L	86	TYR	0	0.000	-0.014	20.635	-0.312	-0.312	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.008	-0.006	15.197	0.412	0.412	0.000	0.000	0.000	0.000
88	L	89	GLN	0	0.002	-0.002	10.543	-0.980	-0.980	0.000	0.000	0.000	0.000
89	L	90	HIS	0	-0.025	-0.010	4.672	-5.843	-5.741	-0.001	-0.005	-0.096	0.000
90	L	91	PHE	0	-0.015	-0.031	9.138	0.614	0.614	0.000	0.000	0.000	0.000
91	L	92	TRP	0	-0.066	-0.025	5.988	-2.859	-2.859	0.000	0.000	0.000	0.000
92	L	93	ASN	0	0.002	-0.004	2.687	2.153	3.432	0.770	-0.906	-1.143	-0.009
93	L	94	ILE	0	-0.010	0.016	5.220	-0.686	-0.561	-0.001	-0.014	-0.110	0.000
94	L	95	PRO	0	0.053	0.020	2.347	2.530	3.509	0.890	-0.565	-1.304	0.000
95	L	96	PHE	0	0.048	0.031	4.767	2.625	2.660	-0.001	-0.004	-0.029	0.000
96	L	97	THR	0	-0.027	-0.028	4.004	-5.536	-5.383	-0.001	-0.012	-0.140	0.000
97	L	98	PHE	0	0.013	-0.004	6.896	-2.100	-2.100	0.000	0.000	0.000	0.000
98	L	99	GLY	0	0.021	0.003	9.611	2.568	2.568	0.000	0.000	0.000	0.000
99	L	100	SER	0	-0.012	-0.021	11.789	-0.601	-0.601	0.000	0.000	0.000	0.000
100	L	101	GLY	0	-0.009	0.000	13.405	-1.056	-1.056	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.046	-0.039	16.828	0.207	0.207	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.814	0.899	20.235	-12.012	-12.012	0.000	0.000	0.000	0.000
103	L	104	LEU	0	-0.033	-0.013	23.564	-0.155	-0.155	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.802	-0.842	26.734	10.143	10.143	0.000	0.000	0.000	0.000
105	L	106	ILE	0	0.009	0.003	29.976	-0.017	-0.017	0.000	0.000	0.000	0.000
106	L	107	LYS	1	0.809	0.900	32.367	-9.632	-9.632	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.826	0.911	35.321	-8.083	-8.083	0.000	0.000	0.000	0.000
108	L	109	ALA	0	0.027	0.015	38.523	0.100	0.100	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.817	-0.883	38.731	8.308	8.308	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.018	-0.012	40.453	-0.208	-0.208	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.038	0.023	40.854	0.201	0.201	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.016	0.006	40.624	-0.053	-0.053	0.000	0.000	0.000	0.000
113	L	114	THR	0	0.017	0.000	42.523	-0.222	-0.222	0.000	0.000	0.000	0.000
114	L	115	VAL	0	-0.053	-0.030	43.438	0.035	0.035	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.042	-0.018	45.539	-0.259	-0.259	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.015	-0.012	46.147	0.172	0.172	0.000	0.000	0.000	0.000
117	L	118	PHE	0	-0.003	-0.006	46.756	-0.166	-0.166	0.000	0.000	0.000	0.000
118	L	119	PRO	0	0.013	0.006	48.790	0.131	0.131	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.013	0.021	49.158	0.036	0.036	0.000	0.000	0.000	0.000
120	L	121	SER	0	-0.022	-0.028	50.653	-0.097	-0.097	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.031	-0.012	53.062	0.002	0.002	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.812	-0.858	53.345	5.952	5.952	0.000	0.000	0.000	0.000
123	L	124	GLN	0	0.037	0.025	46.152	-0.037	-0.037	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.034	0.024	51.654	0.022	0.022	0.000	0.000	0.000	0.000
125	L	126	THR	0	-0.070	-0.050	53.848	-0.084	-0.084	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.104	-0.059	51.258	0.013	0.013	0.000	0.000	0.000	0.000
127	L	128	GLY	0	0.041	0.025	52.105	0.059	0.059	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.038	-0.015	48.577	0.092	0.092	0.000	0.000	0.000	0.000
129	L	130	ALA	0	0.002	-0.019	47.903	-0.132	-0.132	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.020	-0.019	43.926	0.089	0.089	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.003	0.013	45.918	-0.129	-0.129	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.004	0.001	43.222	0.221	0.221	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.073	-0.026	42.637	0.021	0.021	0.000	0.000	0.000	0.000
134	L	135	PHE	0	-0.022	0.000	41.925	0.204	0.204	0.000	0.000	0.000	0.000
135	L	136	LEU	0	0.043	0.003	38.753	-0.179	-0.179	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.024	-0.007	39.952	0.391	0.391	0.000	0.000	0.000	0.000
137	L	138	ASN	0	-0.001	-0.014	40.824	-0.224	-0.224	0.000	0.000	0.000	0.000
138	L	139	PHE	0	0.019	0.027	34.833	-0.135	-0.135	0.000	0.000	0.000	0.000
139	L	140	TYR	0	0.008	-0.032	33.060	0.108	0.108	0.000	0.000	0.000	0.000
140	L	141	PRO	0	0.016	0.004	33.070	-0.228	-0.228	0.000	0.000	0.000	0.000
141	L	142	LYS	1	0.921	0.940	26.891	-11.456	-11.456	0.000	0.000	0.000	0.000
142	L	143	ASP	-1	-0.909	-0.928	29.159	10.980	10.980	0.000	0.000	0.000	0.000
143	L	144	ILE	0	-0.006	0.000	32.128	-0.319	-0.319	0.000	0.000	0.000	0.000
144	L	145	ASN	0	-0.047	-0.021	31.969	0.350	0.350	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.018	0.010	35.422	-0.264	-0.264	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.804	0.899	37.415	-8.004	-8.004	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.044	0.003	39.999	-0.279	-0.279	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.805	0.878	42.817	-7.089	-7.089	0.000	0.000	0.000	0.000
149	L	150	ILE	0	0.019	0.001	45.906	-0.055	-0.055	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.750	-0.868	48.781	6.114	6.114	0.000	0.000	0.000	0.000
151	L	152	GLY	0	-0.005	0.005	49.881	-0.039	-0.039	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.013	-0.002	47.183	0.121	0.121	0.000	0.000	0.000	0.000
153	L	154	GLU	-1	-0.805	-0.883	39.365	8.168	8.168	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.829	0.906	42.495	-7.285	-7.285	0.000	0.000	0.000	0.000
155	L	156	GLN	0	-0.005	-0.009	36.262	0.208	0.208	0.000	0.000	0.000	0.000
156	L	157	ASN	0	0.014	-0.008	38.043	0.195	0.195	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.065	0.026	38.409	-0.263	-0.263	0.000	0.000	0.000	0.000
158	L	159	VAL	0	-0.045	-0.003	36.902	-0.118	-0.118	0.000	0.000	0.000	0.000
159	L	160	LEU	0	-0.009	0.016	34.862	0.282	0.282	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.027	0.010	33.379	-0.490	-0.490	0.000	0.000	0.000	0.000
161	L	162	SER	0	-0.011	-0.005	33.198	0.316	0.316	0.000	0.000	0.000	0.000
162	L	163	TRP	0	0.055	0.010	30.825	-0.158	-0.158	0.000	0.000	0.000	0.000
163	L	164	THR	0	-0.020	-0.008	33.029	0.060	0.060	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.816	-0.903	29.202	11.166	11.166	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.048	-0.017	31.974	-0.084	-0.084	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.776	-0.872	33.921	7.853	7.853	0.000	0.000	0.000	0.000
167	L	168	SER	0	-0.030	-0.030	37.441	-0.043	-0.043	0.000	0.000	0.000	0.000
168	L	169	LYS	1	0.797	0.878	38.380	-7.588	-7.588	0.000	0.000	0.000	0.000
169	L	170	ASP	-1	-0.798	-0.859	40.910	7.557	7.557	0.000	0.000	0.000	0.000
170	L	171	SER	0	-0.021	-0.009	36.726	0.049	0.049	0.000	0.000	0.000	0.000
171	L	172	THR	0	-0.090	-0.049	36.810	0.201	0.201	0.000	0.000	0.000	0.000
172	L	173	TYR	0	-0.048	-0.051	30.708	0.270	0.270	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.015	0.014	36.437	-0.364	-0.364	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.041	0.004	34.585	0.270	0.270	0.000	0.000	0.000	0.000
175	L	176	SER	0	-0.018	-0.004	37.068	-0.335	-0.335	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.048	0.014	37.299	0.223	0.223	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.030	-0.032	39.252	-0.275	-0.275	0.000	0.000	0.000	0.000
178	L	179	LEU	0	0.005	0.031	40.165	0.194	0.194	0.000	0.000	0.000	0.000
179	L	180	THR	0	-0.015	-0.004	41.837	-0.252	-0.252	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.065	-0.019	43.452	0.110	0.110	0.000	0.000	0.000	0.000
181	L	182	THR	0	0.024	-0.014	46.353	0.038	0.038	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.841	0.898	49.032	-5.741	-5.741	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.751	-0.852	52.443	6.215	6.215	0.000	0.000	0.000	0.000
184	L	185	GLU	-1	-0.788	-0.883	47.778	6.595	6.595	0.000	0.000	0.000	0.000
185	L	186	TYR	0	0.013	-0.011	50.459	-0.007	-0.007	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.830	-0.920	51.756	5.672	5.672	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.790	0.901	50.745	-6.349	-6.349	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.788	0.913	49.823	-6.442	-6.442	0.000	0.000	0.000	0.000
189	L	190	ASN	0	-0.006	-0.006	54.084	-0.120	-0.120	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.066	-0.026	53.642	-0.039	-0.039	0.000	0.000	0.000	0.000
191	L	192	TYR	0	0.011	0.005	48.299	0.164	0.164	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.004	-0.019	46.757	-0.127	-0.127	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.822	-0.899	42.530	7.119	7.119	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.027	0.012	40.357	0.228	0.228	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.013	-0.004	37.582	-0.183	-0.183	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.035	0.020	36.582	0.068	0.068	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.850	0.906	36.349	-8.570	-8.570	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.033	-0.044	38.128	-0.181	-0.181	0.000	0.000	0.000	0.000
199	L	201	SER	0	-0.037	-0.016	40.923	-0.182	-0.182	0.000	0.000	0.000	0.000
200	L	202	THR	0	0.037	0.015	38.802	0.060	0.060	0.000	0.000	0.000	0.000
201	L	203	SER	0	0.032	0.024	40.962	0.027	0.027	0.000	0.000	0.000	0.000
202	L	204	PRO	0	-0.030	-0.013	41.991	-0.045	-0.045	0.000	0.000	0.000	0.000
203	L	205	ILE	0	0.011	0.006	43.559	-0.217	-0.217	0.000	0.000	0.000	0.000
204	L	206	VAL	0	-0.008	-0.003	44.980	0.135	0.135	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.887	0.950	47.437	-6.647	-6.647	0.000	0.000	0.000	0.000
206	L	208	SER	0	0.059	0.017	48.562	0.174	0.174	0.000	0.000	0.000	0.000
207	L	209	PHE	0	-0.010	0.009	49.663	-0.093	-0.093	0.000	0.000	0.000	0.000
208	L	210	ASN	0	0.018	0.008	53.793	0.055	0.055	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.860	0.935	54.892	-5.815	-5.815	0.000	0.000	0.000	0.000

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