FMO DATABASE

FMODB ID: 7GVLK

Calculation Name: 1S9H-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S9H

Chain ID: C

ChEMBL ID:

UniProt ID: P03132

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2299524.756879
FMO2-HF: Nuclear repulsion	2219180.3142
FMO2-HF: Total energy	-80344.442679
FMO2-MP2: Total energy	-80580.679105

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(C:223:ALA)

Summations of interaction energy for fragment #1(C:223:ALA)

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.
-0.179	3.241	0.017	-1.788	-1.65	0.002

Interaction energy analysis for fragmet #1(C:223:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.023

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	C	225	MET	0	-0.085	-0.033	3.786	-0.851	1.917	-0.028	-1.555	-1.186	0.004
4	C	226	GLU	-1	-0.896	-0.936	3.762	0.637	0.856	0.003	-0.040	-0.181	0.000
5	C	227	LEU	0	0.011	0.009	5.546	0.180	0.180	0.000	0.000	0.000	0.000
6	C	228	VAL	0	-0.005	-0.007	7.015	0.072	0.072	0.000	0.000	0.000	0.000
7	C	229	GLY	0	0.035	0.012	9.548	0.043	0.043	0.000	0.000	0.000	0.000
8	C	230	TRP	0	0.086	0.039	9.894	0.012	0.012	0.000	0.000	0.000	0.000
9	C	231	LEU	0	-0.034	-0.029	10.534	-0.009	-0.009	0.000	0.000	0.000	0.000
10	C	232	VAL	0	0.002	0.002	12.999	0.001	0.001	0.000	0.000	0.000	0.000
11	C	233	ASP	-1	-0.898	-0.941	15.063	0.112	0.112	0.000	0.000	0.000	0.000
12	C	234	LYS	1	0.755	0.871	14.424	-0.149	-0.149	0.000	0.000	0.000	0.000
13	C	235	GLY	0	0.033	0.008	16.911	-0.006	-0.006	0.000	0.000	0.000	0.000
14	C	236	ILE	0	-0.080	-0.028	14.234	-0.008	-0.008	0.000	0.000	0.000	0.000
15	C	237	THR	0	0.029	0.009	16.215	-0.033	-0.033	0.000	0.000	0.000	0.000
16	C	238	SER	0	-0.016	-0.017	17.183	-0.018	-0.018	0.000	0.000	0.000	0.000
17	C	239	GLU	-1	-0.737	-0.849	13.550	-0.171	-0.171	0.000	0.000	0.000	0.000
18	C	240	LYS	1	0.918	0.972	15.658	0.058	0.058	0.000	0.000	0.000	0.000
19	C	241	GLN	0	0.009	-0.008	18.014	0.027	0.027	0.000	0.000	0.000	0.000
20	C	242	TRP	0	-0.015	-0.015	7.760	-0.036	-0.036	0.000	0.000	0.000	0.000
21	C	243	ILE	0	-0.019	-0.002	15.319	0.034	0.034	0.000	0.000	0.000	0.000
22	C	244	GLN	0	-0.063	-0.048	16.516	0.011	0.011	0.000	0.000	0.000	0.000
23	C	245	GLU	-1	-0.875	-0.887	16.999	0.107	0.107	0.000	0.000	0.000	0.000
24	C	246	ASP	-1	-0.829	-0.913	13.896	0.286	0.286	0.000	0.000	0.000	0.000
25	C	247	GLN	0	0.054	0.021	13.939	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	248	ALA	0	0.005	0.008	14.029	-0.004	-0.004	0.000	0.000	0.000	0.000
27	C	249	SER	0	-0.003	-0.014	10.047	0.027	0.027	0.000	0.000	0.000	0.000
28	C	250	TYR	0	-0.065	-0.056	9.159	0.034	0.034	0.000	0.000	0.000	0.000
29	C	251	ILE	0	0.004	-0.018	10.150	-0.036	-0.036	0.000	0.000	0.000	0.000
30	C	252	SER	0	-0.051	-0.022	8.873	0.030	0.030	0.000	0.000	0.000	0.000
31	C	253	PHE	0	-0.016	-0.012	3.205	-0.446	0.045	0.043	-0.182	-0.353	-0.002
32	C	254	ASN	0	-0.043	-0.029	5.836	-0.230	-0.230	0.000	0.000	0.000	0.000
33	C	255	ALA	0	0.042	0.046	8.530	-0.084	-0.084	0.000	0.000	0.000	0.000
34	C	256	ALA	0	-0.060	-0.026	7.520	-0.034	-0.034	0.000	0.000	0.000	0.000
35	C	257	SER	0	-0.081	-0.062	7.708	-0.074	-0.074	0.000	0.000	0.000	0.000
36	C	258	ASN	0	0.078	0.047	8.468	0.005	0.005	0.000	0.000	0.000	0.000
37	C	259	SER	0	-0.026	-0.014	7.516	0.073	0.073	0.000	0.000	0.000	0.000
38	C	260	ARG	1	0.922	0.961	10.215	0.278	0.278	0.000	0.000	0.000	0.000
39	C	261	SER	0	-0.008	-0.008	12.134	0.010	0.010	0.000	0.000	0.000	0.000
40	C	262	GLN	0	0.051	0.011	4.387	-0.641	-0.699	-0.001	-0.011	0.070	0.000
41	C	263	ILE	0	0.041	0.031	9.061	-0.030	-0.030	0.000	0.000	0.000	0.000
42	C	264	LYS	1	0.906	0.959	10.097	0.377	0.377	0.000	0.000	0.000	0.000
43	C	265	ALA	0	0.062	0.028	10.939	0.035	0.035	0.000	0.000	0.000	0.000
44	C	266	ALA	0	0.009	0.011	8.469	0.025	0.025	0.000	0.000	0.000	0.000
45	C	267	LEU	0	0.014	-0.002	10.549	0.091	0.091	0.000	0.000	0.000	0.000
46	C	268	ASP	-1	-0.891	-0.938	13.580	-0.308	-0.308	0.000	0.000	0.000	0.000
47	C	269	ASN	0	-0.013	-0.024	11.638	0.102	0.102	0.000	0.000	0.000	0.000
48	C	270	ALA	0	0.017	0.009	12.834	0.046	0.046	0.000	0.000	0.000	0.000
49	C	271	GLY	0	0.027	-0.001	14.678	0.040	0.040	0.000	0.000	0.000	0.000
50	C	272	LYS	1	0.914	0.941	17.671	0.218	0.218	0.000	0.000	0.000	0.000
51	C	273	ILE	0	0.014	0.011	15.371	0.018	0.018	0.000	0.000	0.000	0.000
52	C	274	MET	0	-0.066	-0.011	17.214	0.035	0.035	0.000	0.000	0.000	0.000
53	C	275	SER	0	-0.036	-0.014	20.485	0.013	0.013	0.000	0.000	0.000	0.000
54	C	276	LEU	0	0.026	0.017	22.307	0.002	0.002	0.000	0.000	0.000	0.000
55	C	277	THR	0	-0.084	-0.031	21.063	0.006	0.006	0.000	0.000	0.000	0.000
56	C	278	LYS	1	0.877	0.953	19.323	0.045	0.045	0.000	0.000	0.000	0.000
57	C	279	THR	0	-0.007	-0.022	23.979	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	280	ALA	0	0.040	0.013	26.609	0.006	0.006	0.000	0.000	0.000	0.000
59	C	281	PRO	0	-0.013	-0.030	27.932	0.007	0.007	0.000	0.000	0.000	0.000
60	C	282	ASP	-1	-0.832	-0.896	23.599	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	283	TYR	0	-0.010	-0.007	19.287	0.001	0.001	0.000	0.000	0.000	0.000
62	C	284	LEU	0	-0.033	-0.024	24.892	0.007	0.007	0.000	0.000	0.000	0.000
63	C	285	VAL	0	-0.031	-0.003	28.048	0.003	0.003	0.000	0.000	0.000	0.000
64	C	286	GLY	0	-0.006	0.004	27.109	0.005	0.005	0.000	0.000	0.000	0.000
65	C	287	GLN	0	0.053	0.030	23.335	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	295	SER	0	0.051	0.016	38.321	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	296	ASN	0	-0.077	-0.056	38.071	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	297	ARG	1	0.924	0.993	36.617	-0.035	-0.035	0.000	0.000	0.000	0.000
69	C	298	ILE	0	0.031	0.022	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	299	TYR	0	0.052	0.038	39.181	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	300	LYS	1	0.969	0.977	41.158	-0.028	-0.028	0.000	0.000	0.000	0.000
72	C	301	ILE	0	-0.060	-0.020	40.649	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	302	LEU	0	-0.034	-0.030	41.622	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	303	GLU	-1	-0.858	-0.930	44.996	0.022	0.022	0.000	0.000	0.000	0.000
75	C	304	LEU	0	-0.162	-0.059	46.590	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	305	ASN	0	-0.043	-0.059	49.469	0.001	0.001	0.000	0.000	0.000	0.000
77	C	306	GLY	0	0.011	0.000	51.289	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	307	TYR	0	0.011	0.069	47.352	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	308	ASP	-1	-0.832	-0.923	48.082	0.020	0.020	0.000	0.000	0.000	0.000
80	C	309	PRO	0	0.018	0.011	43.241	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	310	GLN	0	0.062	0.038	42.978	0.002	0.002	0.000	0.000	0.000	0.000
82	C	311	TYR	0	-0.040	-0.060	43.487	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	312	ALA	0	-0.010	-0.020	43.761	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	313	ALA	0	0.002	-0.016	39.382	-0.002	-0.002	0.000	0.000	0.000	0.000
85	C	314	SER	0	0.008	0.005	39.356	0.000	0.000	0.000	0.000	0.000	0.000
86	C	315	VAL	0	-0.027	0.007	40.855	-0.002	-0.002	0.000	0.000	0.000	0.000
87	C	316	PHE	0	-0.007	-0.012	37.161	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	317	LEU	0	0.010	0.025	34.966	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	318	GLY	0	0.003	-0.030	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	319	TRP	0	-0.060	-0.032	34.564	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	320	ALA	0	-0.036	-0.016	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	321	THR	0	-0.095	-0.044	33.119	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	322	LYN	0	0.096	0.044	34.399	0.000	0.000	0.000	0.000	0.000	0.000
94	C	323	LYS	1	0.854	0.942	37.161	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	324	PHE	0	0.054	0.045	39.699	0.000	0.000	0.000	0.000	0.000	0.000
96	C	325	GLY	0	0.086	0.035	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	326	LYS	1	0.804	0.911	42.243	0.012	0.012	0.000	0.000	0.000	0.000
98	C	327	ARG	1	0.788	0.911	43.007	0.008	0.008	0.000	0.000	0.000	0.000
99	C	328	ASN	0	0.023	0.014	37.576	0.003	0.003	0.000	0.000	0.000	0.000
100	C	329	THR	0	0.079	0.000	40.625	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	330	ILE	0	-0.076	-0.012	37.862	0.001	0.001	0.000	0.000	0.000	0.000
102	C	331	TRP	0	-0.048	-0.038	42.114	0.001	0.001	0.000	0.000	0.000	0.000
103	C	332	LEU	0	-0.027	0.005	41.046	0.002	0.002	0.000	0.000	0.000	0.000
104	C	333	PHE	0	0.007	-0.001	44.993	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	334	GLY	0	0.024	0.014	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	335	PRO	0	-0.013	-0.001	46.963	0.000	0.000	0.000	0.000	0.000	0.000
107	C	336	ALA	0	-0.057	-0.032	46.905	0.000	0.000	0.000	0.000	0.000	0.000
108	C	337	THR	0	0.028	-0.010	43.249	0.002	0.002	0.000	0.000	0.000	0.000
109	C	338	THR	0	0.009	0.025	41.766	0.000	0.000	0.000	0.000	0.000	0.000
110	C	339	GLY	0	0.035	-0.041	39.494	0.001	0.001	0.000	0.000	0.000	0.000
111	C	340	LYS	1	0.804	0.873	40.374	0.010	0.010	0.000	0.000	0.000	0.000
112	C	341	THR	0	0.140	0.057	37.512	0.001	0.001	0.000	0.000	0.000	0.000
113	C	342	ASN	0	-0.101	0.020	37.422	0.000	0.000	0.000	0.000	0.000	0.000
114	C	343	ILE	0	0.132	0.036	36.391	0.002	0.002	0.000	0.000	0.000	0.000
115	C	344	ALA	0	0.029	0.024	35.262	0.001	0.001	0.000	0.000	0.000	0.000
116	C	345	GLU	-1	-0.821	-0.907	32.589	0.003	0.003	0.000	0.000	0.000	0.000
117	C	346	ALA	0	-0.068	-0.037	31.545	0.000	0.000	0.000	0.000	0.000	0.000
118	C	347	ILE	0	0.039	0.043	30.768	0.004	0.004	0.000	0.000	0.000	0.000
119	C	348	ALA	0	-0.008	-0.009	30.252	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	349	HIS	0	-0.032	-0.025	27.412	-0.006	-0.006	0.000	0.000	0.000	0.000
121	C	350	THR	0	-0.075	-0.048	25.996	0.005	0.005	0.000	0.000	0.000	0.000
122	C	351	VAL	0	-0.045	-0.010	25.057	0.004	0.004	0.000	0.000	0.000	0.000
123	C	352	PRO	0	0.017	0.011	21.280	-0.004	-0.004	0.000	0.000	0.000	0.000
124	C	353	PHE	0	-0.014	-0.011	20.360	-0.008	-0.008	0.000	0.000	0.000	0.000
125	C	354	TYR	0	0.019	-0.015	25.607	0.004	0.004	0.000	0.000	0.000	0.000
126	C	355	GLY	0	-0.008	-0.016	29.322	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	356	CYS	0	-0.057	0.018	31.603	0.002	0.002	0.000	0.000	0.000	0.000
128	C	369	CYS	0	-0.021	-0.023	32.943	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	370	VAL	0	0.030	0.013	29.654	0.003	0.003	0.000	0.000	0.000	0.000
130	C	371	ASP	-1	-0.847	-0.921	26.536	-0.106	-0.106	0.000	0.000	0.000	0.000
131	C	372	LYS	1	0.771	0.912	27.023	0.087	0.087	0.000	0.000	0.000	0.000
132	C	373	MET	0	0.027	0.027	23.690	0.004	0.004	0.000	0.000	0.000	0.000
133	C	374	VAL	0	0.026	0.005	29.262	0.006	0.006	0.000	0.000	0.000	0.000
134	C	375	ILE	0	-0.004	0.002	31.836	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	376	TRP	0	0.030	0.006	33.982	0.004	0.004	0.000	0.000	0.000	0.000
136	C	377	TRP	0	0.011	0.004	36.400	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	378	GLU	-1	-0.844	-0.915	38.077	-0.014	-0.014	0.000	0.000	0.000	0.000
138	C	409	ALA	0	-0.049	-0.031	33.860	0.000	0.000	0.000	0.000	0.000	0.000
139	C	410	GLN	0	-0.010	-0.011	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
140	C	411	ILE	0	-0.034	-0.012	33.484	-0.004	-0.004	0.000	0.000	0.000	0.000
141	C	412	ASP	-1	-0.817	-0.905	31.902	-0.058	-0.058	0.000	0.000	0.000	0.000
142	C	413	PRO	0	-0.063	-0.055	34.090	0.003	0.003	0.000	0.000	0.000	0.000
143	C	414	THR	0	0.037	0.025	32.416	0.002	0.002	0.000	0.000	0.000	0.000
144	C	415	PRO	0	-0.020	-0.010	33.249	0.001	0.001	0.000	0.000	0.000	0.000
145	C	416	VAL	0	0.014	0.005	35.522	0.001	0.001	0.000	0.000	0.000	0.000
146	C	417	ILE	0	0.000	0.014	36.178	0.003	0.003	0.000	0.000	0.000	0.000
147	C	418	VAL	0	0.050	0.018	38.996	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	419	THR	0	-0.022	0.034	41.147	0.003	0.003	0.000	0.000	0.000	0.000
149	C	420	SER	0	-0.003	0.001	42.986	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	421	ASN	0	0.018	0.005	46.258	0.001	0.001	0.000	0.000	0.000	0.000
151	C	422	THR	0	-0.003	-0.013	48.832	0.001	0.001	0.000	0.000	0.000	0.000
152	C	423	ASN	0	0.022	0.031	50.410	0.000	0.000	0.000	0.000	0.000	0.000
153	C	441	LEU	0	0.021	-0.012	47.935	0.000	0.000	0.000	0.000	0.000	0.000
154	C	442	GLN	0	0.107	0.046	49.441	0.000	0.000	0.000	0.000	0.000	0.000
155	C	443	ASP	-1	-0.900	-0.942	51.273	-0.009	-0.009	0.000	0.000	0.000	0.000
156	C	444	ARG	1	0.839	0.887	45.973	0.021	0.021	0.000	0.000	0.000	0.000
157	C	445	MET	0	0.068	0.063	45.154	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	446	PHE	0	0.022	0.023	43.688	0.001	0.001	0.000	0.000	0.000	0.000
159	C	447	LYS	1	0.851	0.932	45.716	0.002	0.002	0.000	0.000	0.000	0.000
160	C	448	PHE	0	0.035	0.016	43.725	0.002	0.002	0.000	0.000	0.000	0.000
161	C	449	GLU	-1	-0.851	-0.957	47.415	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	450	LEU	0	0.011	0.006	43.469	0.001	0.001	0.000	0.000	0.000	0.000
163	C	451	THR	0	-0.014	-0.001	48.090	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	452	ARG	1	0.979	0.987	48.890	-0.011	-0.011	0.000	0.000	0.000	0.000
165	C	453	ARG	1	0.897	0.920	46.985	-0.009	-0.009	0.000	0.000	0.000	0.000
166	C	454	LEU	0	-0.011	0.016	43.275	0.001	0.001	0.000	0.000	0.000	0.000
167	C	455	ASP	-1	-0.866	-0.920	47.209	0.015	0.015	0.000	0.000	0.000	0.000
168	C	456	HIS	0	-0.058	-0.043	45.414	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	457	ASP	-1	-0.891	-0.927	43.749	0.024	0.024	0.000	0.000	0.000	0.000
170	C	458	PHE	0	-0.028	-0.015	41.272	0.002	0.002	0.000	0.000	0.000	0.000
171	C	459	GLY	0	0.063	0.015	39.037	-0.002	-0.002	0.000	0.000	0.000	0.000
172	C	460	LYS	1	0.716	0.877	32.747	-0.011	-0.011	0.000	0.000	0.000	0.000
173	C	461	VAL	0	0.020	-0.015	33.963	0.003	0.003	0.000	0.000	0.000	0.000
174	C	462	THR	0	0.000	0.006	30.209	0.004	0.004	0.000	0.000	0.000	0.000
175	C	463	LYS	1	1.045	1.014	25.717	-0.051	-0.051	0.000	0.000	0.000	0.000
176	C	464	GLN	0	0.005	-0.009	26.344	-0.002	-0.002	0.000	0.000	0.000	0.000
177	C	465	GLU	-1	-0.747	-0.895	28.909	0.041	0.041	0.000	0.000	0.000	0.000
178	C	466	VAL	0	0.012	0.016	30.352	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	467	LYS	1	0.847	0.910	23.965	-0.055	-0.055	0.000	0.000	0.000	0.000
180	C	468	ASP	-1	-0.854	-0.907	29.414	0.059	0.059	0.000	0.000	0.000	0.000
181	C	469	PHE	0	-0.020	-0.005	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	470	PHE	0	0.005	-0.023	31.812	-0.002	-0.002	0.000	0.000	0.000	0.000
183	C	471	ARG	1	0.839	0.925	30.470	-0.059	-0.059	0.000	0.000	0.000	0.000
184	C	472	TRP	0	-0.018	0.007	32.728	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	473	ALA	0	0.010	-0.010	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	474	LYS	1	0.887	0.935	31.864	-0.026	-0.026	0.000	0.000	0.000	0.000
187	C	475	ASP	-1	-0.917	-0.947	34.590	0.052	0.052	0.000	0.000	0.000	0.000
188	C	476	HIS	0	-0.073	-0.035	37.086	0.001	0.001	0.000	0.000	0.000	0.000
189	C	477	VAL	0	-0.039	-0.013	38.736	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	478	VAL	0	-0.006	-0.001	41.493	0.001	0.001	0.000	0.000	0.000	0.000
191	C	479	GLU	-1	-0.924	-0.949	44.675	0.005	0.005	0.000	0.000	0.000	0.000
192	C	480	VAL	0	-0.014	-0.017	43.752	0.000	0.000	0.000	0.000	0.000	0.000
193	C	481	GLU	-1	-0.814	-0.868	46.924	0.006	0.006	0.000	0.000	0.000	0.000
194	C	482	HIS	0	-0.089	-0.057	46.367	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	483	GLU	-1	-0.980	-0.993	49.237	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	484	PHE	0	-0.021	0.006	49.577	0.000	0.000	0.000	0.000	0.000	0.000
197	C	485	TYR	0	-0.021	-0.025	50.716	0.000	0.000	0.000	0.000	0.000	0.000
198	C	486	VAL	0	0.037	0.034	46.722	0.001	0.001	0.000	0.000	0.000	0.000
199	C	487	LYS	1	1.014	0.986	50.143	-0.010	-0.010	0.000	0.000	0.000	0.000
200	C	488	LYN	0	-0.026	0.012	50.783	0.000	0.000	0.000	0.000	0.000	0.000
201	C	489	GLY	0	0.015	0.010	52.059	0.001	0.001	0.000	0.000	0.000	0.000
202	C	490	GLY	0	-0.043	-0.033	51.864	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:223:ALA)