FMO DATABASE

FMODB ID: 179QZ

Calculation Name: 1GGI-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GGI

Chain ID: L

ChEMBL ID:

UniProt ID: P05877

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	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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2186534.714359
FMO2-HF: Nuclear repulsion	2103413.592533
FMO2-HF: Total energy	-83121.121826
FMO2-MP2: Total energy	-83364.076463

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.
72.284	77.848	3.497	-3.423	-5.637	0.035

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 : -0.902 / q_NPA : -0.972

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	VAL	0	-0.031	-0.017	3.449	0.654	2.434	0.042	-0.725	-1.096	0.004
4	L	4	LEU	0	0.004	0.000	4.908	-5.388	-5.360	-0.001	-0.005	-0.022	0.000
5	L	5	THR	0	-0.016	-0.010	8.227	-0.767	-0.767	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.005	-0.016	11.245	-0.314	-0.314	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.040	0.011	14.345	-0.281	-0.281	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.044	0.014	17.812	0.025	0.025	0.000	0.000	0.000	0.000
9	L	9	GLY	0	0.071	0.038	18.445	0.512	0.512	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.039	-0.031	19.380	-0.111	-0.111	0.000	0.000	0.000	0.000
11	L	11	LEU	0	0.009	-0.002	22.902	-0.150	-0.150	0.000	0.000	0.000	0.000
12	L	12	ALA	0	-0.002	0.025	25.470	-0.134	-0.134	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.020	-0.004	28.194	-0.125	-0.125	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.021	-0.028	30.894	-0.169	-0.169	0.000	0.000	0.000	0.000
15	L	15	LEU	0	0.057	0.015	33.627	0.150	0.150	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.002	-0.001	34.871	-0.153	-0.153	0.000	0.000	0.000	0.000
17	L	17	GLN	0	-0.004	0.019	31.432	-0.255	-0.255	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.931	0.966	27.714	-10.165	-10.165	0.000	0.000	0.000	0.000
19	L	19	ALA	0	-0.034	-0.015	26.634	-0.008	-0.008	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.023	-0.009	23.005	-0.099	-0.099	0.000	0.000	0.000	0.000
21	L	21	ILE	0	0.008	0.008	18.406	0.028	0.028	0.000	0.000	0.000	0.000
22	L	22	SER	0	-0.029	-0.020	17.903	-0.200	-0.200	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.055	-0.002	12.261	0.371	0.371	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.860	0.924	12.879	-18.627	-18.627	0.000	0.000	0.000	0.000
25	L	25	ALA	0	-0.001	0.002	8.960	1.263	1.263	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.020	-0.016	5.717	-0.665	-0.665	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.838	-0.901	5.476	33.147	33.147	0.000	0.000	0.000	0.000
28	L	27	SER	0	-0.037	-0.042	9.092	-0.602	-0.602	0.000	0.000	0.000	0.000
29	L	27	VAL	0	-0.012	0.007	8.546	1.395	1.395	0.000	0.000	0.000	0.000
30	L	27	ASP	-1	-0.712	-0.836	11.018	16.862	16.862	0.000	0.000	0.000	0.000
31	L	27	ASP	-1	-0.878	-0.942	13.979	17.239	17.239	0.000	0.000	0.000	0.000
32	L	28	ASP	-1	-0.975	-0.980	16.061	14.915	14.915	0.000	0.000	0.000	0.000
33	L	29	GLY	0	0.011	0.007	18.673	-0.743	-0.743	0.000	0.000	0.000	0.000
34	L	30	ASN	0	-0.141	-0.082	18.047	-0.168	-0.168	0.000	0.000	0.000	0.000
35	L	31	SER	0	0.047	0.007	15.311	0.170	0.170	0.000	0.000	0.000	0.000
36	L	32	PHE	0	-0.093	-0.047	11.982	-0.691	-0.691	0.000	0.000	0.000	0.000
37	L	33	LEU	0	0.030	0.015	11.319	1.707	1.707	0.000	0.000	0.000	0.000
38	L	34	HIS	0	-0.025	-0.013	13.512	-3.013	-3.013	0.000	0.000	0.000	0.000
39	L	35	TRP	0	0.001	-0.008	14.877	1.191	1.191	0.000	0.000	0.000	0.000
40	L	36	TYR	0	0.000	-0.025	14.729	-1.248	-1.248	0.000	0.000	0.000	0.000
41	L	37	GLN	0	0.014	-0.002	18.376	-0.035	-0.035	0.000	0.000	0.000	0.000
42	L	38	GLN	0	0.007	-0.008	18.935	0.629	0.629	0.000	0.000	0.000	0.000
43	L	39	LYS	1	0.845	0.938	21.609	-10.934	-10.934	0.000	0.000	0.000	0.000
44	L	40	PRO	0	0.043	0.005	24.546	0.303	0.303	0.000	0.000	0.000	0.000
45	L	41	GLY	0	0.021	0.020	24.772	-0.497	-0.497	0.000	0.000	0.000	0.000
46	L	42	GLN	0	-0.060	-0.030	24.876	0.065	0.065	0.000	0.000	0.000	0.000
47	L	43	PRO	0	0.047	0.029	21.022	0.509	0.509	0.000	0.000	0.000	0.000
48	L	44	PRO	0	-0.005	-0.011	16.915	-0.537	-0.537	0.000	0.000	0.000	0.000
49	L	45	LYS	1	0.907	0.966	19.918	-12.160	-12.160	0.000	0.000	0.000	0.000
50	L	46	LEU	0	-0.021	-0.010	17.751	0.062	0.062	0.000	0.000	0.000	0.000
51	L	47	LEU	0	-0.052	-0.023	20.561	-0.787	-0.787	0.000	0.000	0.000	0.000
52	L	48	ILE	0	0.035	0.018	20.162	-0.646	-0.646	0.000	0.000	0.000	0.000
53	L	49	TYR	0	-0.014	-0.025	18.624	0.860	0.860	0.000	0.000	0.000	0.000
54	L	50	ARG	1	0.933	0.950	17.192	-14.896	-14.896	0.000	0.000	0.000	0.000
55	L	51	SER	0	-0.032	0.017	17.915	-0.825	-0.825	0.000	0.000	0.000	0.000
56	L	52	SER	0	0.002	-0.006	19.013	-0.433	-0.433	0.000	0.000	0.000	0.000
57	L	53	ASN	0	-0.057	-0.014	22.462	-0.288	-0.288	0.000	0.000	0.000	0.000
58	L	54	LEU	0	0.041	0.039	23.185	0.576	0.576	0.000	0.000	0.000	0.000
59	L	55	ILE	0	0.002	0.004	22.072	-0.186	-0.186	0.000	0.000	0.000	0.000
60	L	56	SER	0	-0.036	-0.036	25.636	-0.429	-0.429	0.000	0.000	0.000	0.000
61	L	57	GLY	0	0.038	0.018	29.231	0.121	0.121	0.000	0.000	0.000	0.000
62	L	58	ILE	0	-0.069	-0.017	25.381	-0.103	-0.103	0.000	0.000	0.000	0.000
63	L	59	PRO	0	-0.015	-0.021	28.734	-0.194	-0.194	0.000	0.000	0.000	0.000
64	L	60	ASP	-1	-0.843	-0.933	29.128	9.527	9.527	0.000	0.000	0.000	0.000
65	L	61	ARG	1	0.847	0.925	29.976	-9.714	-9.714	0.000	0.000	0.000	0.000
66	L	62	PHE	0	-0.045	-0.010	24.229	0.271	0.271	0.000	0.000	0.000	0.000
67	L	63	SER	0	0.029	0.010	25.364	-0.163	-0.163	0.000	0.000	0.000	0.000
68	L	64	GLY	0	-0.008	-0.008	21.561	0.348	0.348	0.000	0.000	0.000	0.000
69	L	65	SER	0	-0.018	-0.010	21.172	-0.471	-0.471	0.000	0.000	0.000	0.000
70	L	66	GLY	0	0.015	-0.008	19.187	0.649	0.649	0.000	0.000	0.000	0.000
71	L	67	SER	0	0.027	0.010	17.778	-0.450	-0.450	0.000	0.000	0.000	0.000
72	L	68	ARG	1	0.900	0.936	14.300	-17.344	-17.344	0.000	0.000	0.000	0.000
73	L	69	THR	0	0.008	0.005	11.584	0.721	0.721	0.000	0.000	0.000	0.000
74	L	70	ASP	-1	-0.925	-0.943	13.756	17.723	17.723	0.000	0.000	0.000	0.000
75	L	71	PHE	0	0.050	0.032	13.399	-1.011	-1.011	0.000	0.000	0.000	0.000
76	L	72	THR	0	-0.082	-0.037	17.097	-0.081	-0.081	0.000	0.000	0.000	0.000
77	L	73	LEU	0	0.025	0.022	19.680	-0.253	-0.253	0.000	0.000	0.000	0.000
78	L	74	THR	0	-0.046	-0.040	21.295	-0.268	-0.268	0.000	0.000	0.000	0.000
79	L	75	ILE	0	0.044	0.036	23.945	-0.059	-0.059	0.000	0.000	0.000	0.000
80	L	76	ASN	0	-0.043	-0.027	27.365	-0.237	-0.237	0.000	0.000	0.000	0.000
81	L	77	PRO	0	0.050	0.038	30.939	-0.038	-0.038	0.000	0.000	0.000	0.000
82	L	78	VAL	0	-0.027	-0.035	29.588	0.094	0.094	0.000	0.000	0.000	0.000
83	L	79	GLU	-1	-0.857	-0.921	31.359	8.249	8.249	0.000	0.000	0.000	0.000
84	L	80	ALA	0	-0.007	-0.034	31.628	0.325	0.325	0.000	0.000	0.000	0.000
85	L	81	ASP	-1	-0.888	-0.935	31.357	9.976	9.976	0.000	0.000	0.000	0.000
86	L	82	ASP	-1	-0.786	-0.876	27.262	10.977	10.977	0.000	0.000	0.000	0.000
87	L	83	VAL	0	-0.054	-0.020	26.354	0.513	0.513	0.000	0.000	0.000	0.000
88	L	84	ALA	0	0.007	0.006	23.968	-0.099	-0.099	0.000	0.000	0.000	0.000
89	L	85	THR	0	0.028	0.012	18.312	-0.285	-0.285	0.000	0.000	0.000	0.000
90	L	86	TYR	0	-0.033	-0.025	18.998	-0.025	-0.025	0.000	0.000	0.000	0.000
91	L	87	TYR	0	0.005	0.011	13.700	0.396	0.396	0.000	0.000	0.000	0.000
92	L	89	GLN	0	0.051	0.023	10.361	0.011	0.011	0.000	0.000	0.000	0.000
93	L	90	GLN	0	0.055	0.009	5.310	-6.727	-6.727	0.000	0.000	0.000	0.000
94	L	91	SER	0	-0.047	-0.033	9.215	1.184	1.184	0.000	0.000	0.000	0.000
95	L	92	ASN	0	0.005	0.015	8.589	-2.931	-2.931	0.000	0.000	0.000	0.000
96	L	93	GLU	-1	-0.942	-0.966	5.196	31.959	31.959	0.000	0.000	0.000	0.000
97	L	94	ASP	-1	-0.947	-0.938	5.602	34.401	34.401	0.000	0.000	0.000	0.000
98	L	95	PRO	0	-0.002	-0.021	2.707	-8.119	-5.093	3.350	-2.505	-3.871	0.030
99	L	96	LEU	0	-0.006	0.008	4.913	-0.715	-0.669	-0.001	-0.003	-0.042	0.000
100	L	97	THR	0	-0.023	-0.014	2.859	-2.445	-1.761	0.107	-0.185	-0.606	0.001
101	L	98	PHE	0	0.012	-0.014	6.191	-5.746	-5.746	0.000	0.000	0.000	0.000
102	L	99	GLY	0	0.029	0.017	8.295	2.237	2.237	0.000	0.000	0.000	0.000
103	L	100	ALA	0	-0.057	-0.048	10.409	-0.865	-0.865	0.000	0.000	0.000	0.000
104	L	101	GLY	0	0.029	0.025	12.809	-0.919	-0.919	0.000	0.000	0.000	0.000
105	L	102	THR	0	-0.062	-0.039	15.818	-0.148	-0.148	0.000	0.000	0.000	0.000
106	L	103	LYS	1	0.794	0.890	18.952	-12.218	-12.218	0.000	0.000	0.000	0.000
107	L	104	LEU	0	-0.037	-0.010	22.177	-0.282	-0.282	0.000	0.000	0.000	0.000
108	L	105	GLU	-1	-0.819	-0.891	25.358	11.332	11.332	0.000	0.000	0.000	0.000
109	L	106	ILE	0	0.063	0.031	28.411	-0.081	-0.081	0.000	0.000	0.000	0.000
110	L	107	LYS	1	0.893	0.947	31.970	-8.716	-8.716	0.000	0.000	0.000	0.000
111	L	108	ARG	1	0.779	0.889	34.020	-8.142	-8.142	0.000	0.000	0.000	0.000
112	L	109	ALA	0	-0.016	-0.005	37.669	0.057	0.057	0.000	0.000	0.000	0.000
113	L	110	ASP	-1	-0.833	-0.935	38.961	8.149	8.149	0.000	0.000	0.000	0.000
114	L	111	ALA	0	-0.022	-0.003	40.372	-0.211	-0.211	0.000	0.000	0.000	0.000
115	L	112	ALA	0	0.053	0.022	40.748	0.195	0.195	0.000	0.000	0.000	0.000
116	L	113	PRO	0	-0.029	0.009	40.417	-0.057	-0.057	0.000	0.000	0.000	0.000
117	L	114	THR	0	-0.024	-0.023	42.383	-0.220	-0.220	0.000	0.000	0.000	0.000
118	L	115	VAL	0	0.044	0.004	43.182	0.070	0.070	0.000	0.000	0.000	0.000
119	L	116	SER	0	-0.040	-0.017	44.881	-0.296	-0.296	0.000	0.000	0.000	0.000
120	L	117	ILE	0	-0.025	-0.002	45.455	0.164	0.164	0.000	0.000	0.000	0.000
121	L	118	PHE	0	0.001	0.013	45.666	-0.149	-0.149	0.000	0.000	0.000	0.000
122	L	119	PRO	0	0.017	0.006	47.019	0.119	0.119	0.000	0.000	0.000	0.000
123	L	120	PRO	0	0.019	0.015	47.672	0.055	0.055	0.000	0.000	0.000	0.000
124	L	121	SER	0	0.016	0.025	48.680	-0.147	-0.147	0.000	0.000	0.000	0.000
125	L	122	SER	0	0.025	-0.020	50.368	0.096	0.096	0.000	0.000	0.000	0.000
126	L	123	GLU	-1	-0.898	-0.930	49.714	6.442	6.442	0.000	0.000	0.000	0.000
127	L	124	GLN	0	0.060	0.022	43.535	-0.052	-0.052	0.000	0.000	0.000	0.000
128	L	125	LEU	0	-0.011	0.003	48.532	-0.002	-0.002	0.000	0.000	0.000	0.000
129	L	126	THR	0	-0.100	-0.067	51.034	-0.040	-0.040	0.000	0.000	0.000	0.000
130	L	127	SER	0	-0.030	-0.011	48.282	0.003	0.003	0.000	0.000	0.000	0.000
131	L	128	GLY	0	0.026	0.011	47.978	0.130	0.130	0.000	0.000	0.000	0.000
132	L	129	GLY	0	-0.004	0.004	45.398	0.065	0.065	0.000	0.000	0.000	0.000
133	L	130	ALA	0	-0.038	-0.019	45.754	-0.108	-0.108	0.000	0.000	0.000	0.000
134	L	131	SER	0	0.003	0.000	41.676	0.126	0.126	0.000	0.000	0.000	0.000
135	L	132	VAL	0	-0.016	0.016	43.945	-0.164	-0.164	0.000	0.000	0.000	0.000
136	L	133	VAL	0	-0.024	-0.024	40.788	0.200	0.200	0.000	0.000	0.000	0.000
137	L	134	CYS	0	-0.038	-0.019	41.491	-0.016	-0.016	0.000	0.000	0.000	0.000
138	L	135	PHE	0	0.012	0.002	39.724	0.259	0.259	0.000	0.000	0.000	0.000
139	L	136	LEU	0	0.020	0.012	38.721	-0.224	-0.224	0.000	0.000	0.000	0.000
140	L	137	ASN	0	-0.003	-0.030	39.470	0.154	0.154	0.000	0.000	0.000	0.000
141	L	138	ASN	0	-0.015	-0.022	39.691	-0.031	-0.031	0.000	0.000	0.000	0.000
142	L	139	PHE	0	-0.058	0.002	35.229	-0.173	-0.173	0.000	0.000	0.000	0.000
143	L	140	TYR	0	0.077	0.041	32.433	0.272	0.272	0.000	0.000	0.000	0.000
144	L	141	PRO	0	-0.037	-0.028	33.214	-0.213	-0.213	0.000	0.000	0.000	0.000
145	L	142	LYS	1	0.932	0.944	26.271	-11.721	-11.721	0.000	0.000	0.000	0.000
146	L	143	ASP	-1	-0.923	-0.953	29.934	10.333	10.333	0.000	0.000	0.000	0.000
147	L	144	ILE	0	0.006	0.009	32.702	-0.360	-0.360	0.000	0.000	0.000	0.000
148	L	145	ASN	0	-0.013	-0.008	34.375	0.035	0.035	0.000	0.000	0.000	0.000
149	L	146	VAL	0	0.080	0.027	36.642	-0.250	-0.250	0.000	0.000	0.000	0.000
150	L	147	LYS	1	0.806	0.905	38.771	-7.925	-7.925	0.000	0.000	0.000	0.000
151	L	148	TRP	0	0.015	0.006	39.501	-0.323	-0.323	0.000	0.000	0.000	0.000
152	L	149	LYS	1	0.870	0.915	42.757	-6.953	-6.953	0.000	0.000	0.000	0.000
153	L	150	ILE	0	0.006	-0.009	45.205	-0.074	-0.074	0.000	0.000	0.000	0.000
154	L	151	ASP	-1	-0.963	-0.979	48.487	6.199	6.199	0.000	0.000	0.000	0.000
155	L	152	GLY	0	0.014	0.017	50.345	-0.119	-0.119	0.000	0.000	0.000	0.000
156	L	153	SER	0	-0.054	-0.035	47.890	0.096	0.096	0.000	0.000	0.000	0.000
157	L	154	GLU	-1	-0.937	-0.992	41.110	7.964	7.964	0.000	0.000	0.000	0.000
158	L	155	ARG	1	0.828	0.919	41.323	-7.599	-7.599	0.000	0.000	0.000	0.000
159	L	156	GLN	0	0.043	0.020	36.157	0.244	0.244	0.000	0.000	0.000	0.000
160	L	157	ASN	0	-0.043	-0.027	37.055	0.243	0.243	0.000	0.000	0.000	0.000
161	L	158	GLY	0	0.059	0.026	36.468	-0.236	-0.236	0.000	0.000	0.000	0.000
162	L	159	VAL	0	0.011	0.021	35.791	-0.187	-0.187	0.000	0.000	0.000	0.000
163	L	160	LEU	0	-0.032	-0.008	31.988	0.342	0.342	0.000	0.000	0.000	0.000
164	L	161	ASN	0	0.006	-0.006	32.286	-0.416	-0.416	0.000	0.000	0.000	0.000
165	L	162	SER	0	-0.010	0.003	31.319	0.434	0.434	0.000	0.000	0.000	0.000
166	L	163	TRP	0	0.031	0.006	29.955	-0.273	-0.273	0.000	0.000	0.000	0.000
167	L	164	THR	0	0.031	0.033	30.644	0.138	0.138	0.000	0.000	0.000	0.000
168	L	165	ASP	-1	-0.872	-0.950	28.148	11.200	11.200	0.000	0.000	0.000	0.000
169	L	166	GLN	0	0.015	0.002	29.976	-0.600	-0.600	0.000	0.000	0.000	0.000
170	L	167	ASP	-1	-0.792	-0.874	31.870	8.491	8.491	0.000	0.000	0.000	0.000
171	L	168	SER	0	-0.012	-0.020	33.863	-0.288	-0.288	0.000	0.000	0.000	0.000
172	L	169	LYS	1	0.753	0.873	35.238	-8.343	-8.343	0.000	0.000	0.000	0.000
173	L	170	ASP	-1	-0.799	-0.921	38.681	7.763	7.763	0.000	0.000	0.000	0.000
174	L	171	SER	0	-0.086	-0.028	35.182	-0.012	-0.012	0.000	0.000	0.000	0.000
175	L	172	THR	0	0.029	0.028	35.624	0.149	0.149	0.000	0.000	0.000	0.000
176	L	173	TYR	0	-0.019	-0.015	29.465	0.218	0.218	0.000	0.000	0.000	0.000
177	L	174	SER	0	0.035	0.022	35.074	-0.439	-0.439	0.000	0.000	0.000	0.000
178	L	175	MET	0	-0.065	-0.016	33.934	0.316	0.316	0.000	0.000	0.000	0.000
179	L	176	SER	0	0.022	0.021	35.637	-0.344	-0.344	0.000	0.000	0.000	0.000
180	L	177	SER	0	-0.015	-0.019	36.112	0.182	0.182	0.000	0.000	0.000	0.000
181	L	178	THR	0	0.044	0.015	37.308	-0.334	-0.334	0.000	0.000	0.000	0.000
182	L	179	LEU	0	0.023	0.024	38.380	0.178	0.178	0.000	0.000	0.000	0.000
183	L	180	THR	0	0.002	-0.005	39.758	-0.218	-0.218	0.000	0.000	0.000	0.000
184	L	181	LEU	0	-0.038	0.003	41.430	0.086	0.086	0.000	0.000	0.000	0.000
185	L	182	THR	0	0.032	0.005	44.169	-0.019	-0.019	0.000	0.000	0.000	0.000
186	L	183	LYS	1	0.800	0.881	46.409	-6.088	-6.088	0.000	0.000	0.000	0.000
187	L	184	ASP	-1	-0.837	-0.911	49.773	6.082	6.082	0.000	0.000	0.000	0.000
188	L	185	GLU	-1	-0.821	-0.922	45.613	7.059	7.059	0.000	0.000	0.000	0.000
189	L	186	TYR	0	0.038	0.024	48.562	-0.078	-0.078	0.000	0.000	0.000	0.000
190	L	187	GLU	-1	-0.866	-0.941	50.184	5.848	5.848	0.000	0.000	0.000	0.000
191	L	188	ARG	1	0.862	0.938	50.277	-6.440	-6.440	0.000	0.000	0.000	0.000
192	L	189	HIS	0	0.011	0.021	49.848	-0.062	-0.062	0.000	0.000	0.000	0.000
193	L	190	ASN	0	-0.017	-0.024	53.702	0.006	0.006	0.000	0.000	0.000	0.000
194	L	191	SER	0	-0.016	0.003	52.880	0.012	0.012	0.000	0.000	0.000	0.000
195	L	192	TYR	0	0.073	0.052	47.275	0.138	0.138	0.000	0.000	0.000	0.000
196	L	193	THR	0	0.025	0.011	47.897	-0.064	-0.064	0.000	0.000	0.000	0.000
197	L	195	GLU	-1	-0.848	-0.911	43.569	6.972	6.972	0.000	0.000	0.000	0.000
198	L	196	ALA	0	0.040	0.038	40.937	0.244	0.244	0.000	0.000	0.000	0.000
199	L	197	THR	0	-0.005	0.003	39.110	-0.192	-0.192	0.000	0.000	0.000	0.000
200	L	198	HIS	0	0.007	0.008	36.753	0.019	0.019	0.000	0.000	0.000	0.000
201	L	199	LYS	1	0.957	0.973	36.931	-8.345	-8.345	0.000	0.000	0.000	0.000
202	L	200	THR	0	-0.034	-0.033	39.458	-0.200	-0.200	0.000	0.000	0.000	0.000
203	L	201	SER	0	-0.066	-0.036	42.630	-0.265	-0.265	0.000	0.000	0.000	0.000
204	L	202	THR	0	0.014	0.017	44.038	0.081	0.081	0.000	0.000	0.000	0.000
205	L	203	SER	0	-0.016	0.010	46.639	-0.096	-0.096	0.000	0.000	0.000	0.000
206	L	204	PRO	0	0.026	0.005	44.760	0.155	0.155	0.000	0.000	0.000	0.000
207	L	205	ILE	0	-0.017	-0.007	43.965	-0.195	-0.195	0.000	0.000	0.000	0.000
208	L	206	VAL	0	0.012	-0.004	45.413	0.152	0.152	0.000	0.000	0.000	0.000
209	L	207	LYS	1	0.830	0.900	46.931	-6.715	-6.715	0.000	0.000	0.000	0.000
210	L	208	SER	0	0.009	0.006	48.514	0.115	0.115	0.000	0.000	0.000	0.000
211	L	209	PHE	0	0.029	0.016	49.046	-0.069	-0.069	0.000	0.000	0.000	0.000
212	L	210	ASN	0	-0.019	-0.017	52.919	0.083	0.083	0.000	0.000	0.000	0.000
213	L	211	ARG	1	0.832	0.933	52.837	-5.973	-5.973	0.000	0.000	0.000	0.000

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