FMO DATABASE

FMODB ID: 2236R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2298403.455199
FMO2-HF: Nuclear repulsion	2218057.32825
FMO2-HF: Total energy	-80346.126949
FMO2-MP2: Total energy	-80582.173453

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.
-0.692	3.042	0.064	-1.936	-1.861	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 : 0.046 / q_NPA : 0.022

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	-0.078	-0.042	3.786	-1.017	1.853	-0.029	-1.602	-1.239	0.005
4	C	226	GLU	-1	-0.881	-0.927	3.803	0.525	0.754	0.003	-0.041	-0.190	0.000
5	C	227	LEU	0	-0.015	-0.005	5.549	0.194	0.194	0.000	0.000	0.000	0.000
6	C	228	VAL	0	0.009	0.004	7.065	0.056	0.056	0.000	0.000	0.000	0.000
7	C	229	GLY	0	0.037	0.016	9.574	0.044	0.044	0.000	0.000	0.000	0.000
8	C	230	TRP	0	0.055	0.021	9.799	0.014	0.014	0.000	0.000	0.000	0.000
9	C	231	LEU	0	-0.038	-0.029	10.607	-0.005	-0.005	0.000	0.000	0.000	0.000
10	C	232	VAL	0	0.019	0.010	13.047	0.002	0.002	0.000	0.000	0.000	0.000
11	C	233	ASP	-1	-0.876	-0.913	15.106	0.093	0.093	0.000	0.000	0.000	0.000
12	C	234	LYS	1	0.758	0.867	14.339	-0.156	-0.156	0.000	0.000	0.000	0.000
13	C	235	GLY	0	0.031	0.009	16.956	-0.005	-0.005	0.000	0.000	0.000	0.000
14	C	236	ILE	0	-0.107	-0.040	14.334	-0.006	-0.006	0.000	0.000	0.000	0.000
15	C	237	THR	0	0.042	0.008	16.272	-0.031	-0.031	0.000	0.000	0.000	0.000
16	C	238	SER	0	-0.011	-0.013	17.173	-0.018	-0.018	0.000	0.000	0.000	0.000
17	C	239	GLU	-1	-0.726	-0.833	13.969	-0.139	-0.139	0.000	0.000	0.000	0.000
18	C	240	LYS	1	0.899	0.949	15.708	0.044	0.044	0.000	0.000	0.000	0.000
19	C	241	GLN	0	-0.009	-0.017	18.181	0.018	0.018	0.000	0.000	0.000	0.000
20	C	242	TRP	0	0.001	-0.008	7.850	-0.035	-0.035	0.000	0.000	0.000	0.000
21	C	243	ILE	0	-0.010	-0.001	15.260	0.032	0.032	0.000	0.000	0.000	0.000
22	C	244	GLN	0	-0.020	-0.014	16.536	0.005	0.005	0.000	0.000	0.000	0.000
23	C	245	GLU	-1	-0.886	-0.897	17.124	0.111	0.111	0.000	0.000	0.000	0.000
24	C	246	ASP	-1	-0.864	-0.939	14.167	0.297	0.297	0.000	0.000	0.000	0.000
25	C	247	GLN	0	0.052	0.027	13.940	0.008	0.008	0.000	0.000	0.000	0.000
26	C	248	ALA	0	0.007	0.012	14.021	0.002	0.002	0.000	0.000	0.000	0.000
27	C	249	SER	0	0.020	0.003	10.079	0.033	0.033	0.000	0.000	0.000	0.000
28	C	250	TYR	0	-0.041	-0.042	9.152	0.057	0.057	0.000	0.000	0.000	0.000
29	C	251	ILE	0	0.008	-0.014	10.150	-0.025	-0.025	0.000	0.000	0.000	0.000
30	C	252	SER	0	-0.045	-0.020	9.153	0.039	0.039	0.000	0.000	0.000	0.000
31	C	253	PHE	0	-0.026	-0.016	3.091	-0.601	0.071	0.091	-0.284	-0.479	-0.003
32	C	254	ASN	0	-0.054	-0.031	5.829	-0.193	-0.193	0.000	0.000	0.000	0.000
33	C	255	ALA	0	0.054	0.051	8.529	-0.095	-0.095	0.000	0.000	0.000	0.000
34	C	256	ALA	0	-0.065	-0.031	7.589	-0.019	-0.019	0.000	0.000	0.000	0.000
35	C	257	SER	0	-0.060	-0.046	7.654	-0.098	-0.098	0.000	0.000	0.000	0.000
36	C	258	ASN	0	0.056	0.037	8.497	0.036	0.036	0.000	0.000	0.000	0.000
37	C	259	SER	0	-0.022	-0.004	8.369	-0.056	-0.056	0.000	0.000	0.000	0.000
38	C	260	ARG	1	0.901	0.929	10.309	0.246	0.246	0.000	0.000	0.000	0.000
39	C	261	SER	0	0.002	-0.002	12.230	0.013	0.013	0.000	0.000	0.000	0.000
40	C	262	GLN	0	0.050	0.015	4.476	-0.569	-0.606	-0.001	-0.009	0.047	0.000
41	C	263	ILE	0	0.029	0.021	9.076	-0.027	-0.027	0.000	0.000	0.000	0.000
42	C	264	LYS	1	0.834	0.897	10.166	0.353	0.353	0.000	0.000	0.000	0.000
43	C	265	ALA	0	0.051	0.018	11.071	0.035	0.035	0.000	0.000	0.000	0.000
44	C	266	ALA	0	0.023	0.016	8.533	0.023	0.023	0.000	0.000	0.000	0.000
45	C	267	LEU	0	0.019	0.003	10.630	0.081	0.081	0.000	0.000	0.000	0.000
46	C	268	ASP	-1	-0.846	-0.886	13.655	-0.282	-0.282	0.000	0.000	0.000	0.000
47	C	269	ASN	0	-0.007	-0.008	11.794	0.093	0.093	0.000	0.000	0.000	0.000
48	C	270	ALA	0	0.010	0.003	12.867	0.041	0.041	0.000	0.000	0.000	0.000
49	C	271	GLY	0	0.014	-0.006	14.749	0.037	0.037	0.000	0.000	0.000	0.000
50	C	272	LYS	1	0.835	0.914	17.747	0.180	0.180	0.000	0.000	0.000	0.000
51	C	273	ILE	0	0.034	0.009	15.310	0.016	0.016	0.000	0.000	0.000	0.000
52	C	274	MET	0	-0.055	0.003	17.126	0.034	0.034	0.000	0.000	0.000	0.000
53	C	275	SER	0	-0.045	-0.028	20.550	0.006	0.006	0.000	0.000	0.000	0.000
54	C	276	LEU	0	-0.005	0.010	22.348	0.004	0.004	0.000	0.000	0.000	0.000
55	C	277	THR	0	-0.065	-0.025	21.267	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	278	LYS	1	0.815	0.914	20.003	0.028	0.028	0.000	0.000	0.000	0.000
57	C	279	THR	0	-0.005	-0.015	23.995	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	280	ALA	0	0.041	0.017	26.661	0.006	0.006	0.000	0.000	0.000	0.000
59	C	281	PRO	0	0.010	-0.020	27.978	0.007	0.007	0.000	0.000	0.000	0.000
60	C	282	ASP	-1	-0.821	-0.884	23.544	-0.007	-0.007	0.000	0.000	0.000	0.000
61	C	283	TYR	0	-0.016	-0.031	19.115	0.000	0.000	0.000	0.000	0.000	0.000
62	C	284	LEU	0	-0.036	-0.022	24.931	0.008	0.008	0.000	0.000	0.000	0.000
63	C	285	VAL	0	-0.037	-0.010	28.082	0.003	0.003	0.000	0.000	0.000	0.000
64	C	286	GLY	0	-0.003	0.009	27.134	0.005	0.005	0.000	0.000	0.000	0.000
65	C	287	GLN	0	0.060	0.034	23.368	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	295	SER	0	0.053	0.012	38.370	0.001	0.001	0.000	0.000	0.000	0.000
67	C	296	ASN	0	-0.083	-0.058	37.959	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	297	ARG	1	0.906	0.963	35.932	-0.038	-0.038	0.000	0.000	0.000	0.000
69	C	298	ILE	0	0.038	0.026	34.906	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	299	TYR	0	0.013	0.009	39.206	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	300	LYS	1	0.939	0.969	41.179	-0.027	-0.027	0.000	0.000	0.000	0.000
72	C	301	ILE	0	-0.073	-0.022	40.949	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	302	LEU	0	-0.017	-0.021	41.520	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	303	GLU	-1	-0.829	-0.918	45.023	0.023	0.023	0.000	0.000	0.000	0.000
75	C	304	LEU	0	-0.123	-0.044	46.551	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	305	ASN	0	-0.051	-0.070	49.498	0.001	0.001	0.000	0.000	0.000	0.000
77	C	306	GLY	0	0.015	0.005	51.317	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	307	TYR	0	0.010	0.068	47.378	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	308	ASP	-1	-0.820	-0.917	47.779	0.018	0.018	0.000	0.000	0.000	0.000
80	C	309	PRO	0	0.018	0.008	43.279	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	310	GLN	0	0.054	0.039	43.005	0.002	0.002	0.000	0.000	0.000	0.000
82	C	311	TYR	0	-0.033	-0.050	43.514	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	312	ALA	0	-0.006	-0.018	43.927	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	313	ALA	0	-0.006	-0.015	39.319	-0.002	-0.002	0.000	0.000	0.000	0.000
85	C	314	SER	0	-0.002	-0.006	39.389	0.000	0.000	0.000	0.000	0.000	0.000
86	C	315	VAL	0	-0.025	-0.005	40.893	-0.002	-0.002	0.000	0.000	0.000	0.000
87	C	316	PHE	0	-0.010	-0.007	37.140	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	317	LEU	0	0.022	0.027	34.989	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	318	GLY	0	0.013	-0.011	36.137	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	319	TRP	0	-0.076	-0.043	34.494	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	320	ALA	0	-0.036	-0.016	32.700	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	321	THR	0	-0.088	-0.044	33.169	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	322	LYN	0	0.011	-0.011	33.896	0.000	0.000	0.000	0.000	0.000	0.000
94	C	323	LYS	1	0.813	0.895	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	324	PHE	0	0.048	0.044	39.715	0.000	0.000	0.000	0.000	0.000	0.000
96	C	325	GLY	0	0.079	0.037	42.412	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	326	LYS	1	0.772	0.883	42.261	0.012	0.012	0.000	0.000	0.000	0.000
98	C	327	ARG	1	0.721	0.867	43.494	0.009	0.009	0.000	0.000	0.000	0.000
99	C	328	ASN	0	0.006	0.008	37.653	0.002	0.002	0.000	0.000	0.000	0.000
100	C	329	THR	0	0.112	0.018	40.681	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	330	ILE	0	-0.090	-0.017	38.025	0.001	0.001	0.000	0.000	0.000	0.000
102	C	331	TRP	0	-0.053	-0.031	42.164	0.001	0.001	0.000	0.000	0.000	0.000
103	C	332	LEU	0	-0.022	-0.001	40.767	0.002	0.002	0.000	0.000	0.000	0.000
104	C	333	PHE	0	0.009	-0.001	45.039	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	334	GLY	0	0.025	0.019	48.194	0.000	0.000	0.000	0.000	0.000	0.000
106	C	335	PRO	0	-0.010	-0.004	47.004	0.000	0.000	0.000	0.000	0.000	0.000
107	C	336	ALA	0	-0.059	-0.037	46.908	0.000	0.000	0.000	0.000	0.000	0.000
108	C	337	THR	0	0.051	0.004	43.196	0.002	0.002	0.000	0.000	0.000	0.000
109	C	338	THR	0	0.006	0.030	41.802	0.000	0.000	0.000	0.000	0.000	0.000
110	C	339	GLY	0	0.048	-0.033	39.539	0.001	0.001	0.000	0.000	0.000	0.000
111	C	340	LYS	1	0.786	0.867	40.461	0.007	0.007	0.000	0.000	0.000	0.000
112	C	341	THR	0	0.120	0.064	37.427	0.000	0.000	0.000	0.000	0.000	0.000
113	C	342	ASN	0	-0.062	0.036	37.570	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	343	ILE	0	0.100	0.019	36.425	0.003	0.003	0.000	0.000	0.000	0.000
115	C	344	ALA	0	0.035	0.027	35.301	0.001	0.001	0.000	0.000	0.000	0.000
116	C	345	GLU	-1	-0.829	-0.909	32.741	0.007	0.007	0.000	0.000	0.000	0.000
117	C	346	ALA	0	-0.046	-0.027	31.575	0.000	0.000	0.000	0.000	0.000	0.000
118	C	347	ILE	0	0.028	0.024	30.804	0.004	0.004	0.000	0.000	0.000	0.000
119	C	348	ALA	0	-0.012	-0.010	30.297	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	349	HIS	0	-0.014	-0.011	27.477	-0.006	-0.006	0.000	0.000	0.000	0.000
121	C	350	THR	0	-0.061	-0.034	26.038	0.006	0.006	0.000	0.000	0.000	0.000
122	C	351	VAL	0	-0.034	-0.005	25.098	0.003	0.003	0.000	0.000	0.000	0.000
123	C	352	PRO	0	0.022	0.016	21.216	-0.004	-0.004	0.000	0.000	0.000	0.000
124	C	353	PHE	0	-0.032	-0.013	20.471	-0.006	-0.006	0.000	0.000	0.000	0.000
125	C	354	TYR	0	0.008	-0.021	25.669	0.002	0.002	0.000	0.000	0.000	0.000
126	C	355	GLY	0	-0.015	-0.019	29.384	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	356	CYS	0	-0.048	0.021	31.570	0.002	0.002	0.000	0.000	0.000	0.000
128	C	369	CYS	0	-0.014	-0.018	33.010	0.000	0.000	0.000	0.000	0.000	0.000
129	C	370	VAL	0	0.039	0.017	29.790	0.002	0.002	0.000	0.000	0.000	0.000
130	C	371	ASP	-1	-0.796	-0.894	26.262	-0.112	-0.112	0.000	0.000	0.000	0.000
131	C	372	LYS	1	0.792	0.911	27.173	0.081	0.081	0.000	0.000	0.000	0.000
132	C	373	MET	0	0.030	0.026	23.409	0.005	0.005	0.000	0.000	0.000	0.000
133	C	374	VAL	0	0.027	0.005	29.323	0.005	0.005	0.000	0.000	0.000	0.000
134	C	375	ILE	0	0.000	0.005	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	376	TRP	0	0.047	0.010	33.821	0.004	0.004	0.000	0.000	0.000	0.000
136	C	377	TRP	0	0.015	0.003	36.458	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	378	GLU	-1	-0.825	-0.897	38.147	-0.010	-0.010	0.000	0.000	0.000	0.000
138	C	409	ALA	0	-0.040	-0.034	33.964	0.002	0.002	0.000	0.000	0.000	0.000
139	C	410	GLN	0	-0.018	-0.011	33.776	-0.003	-0.003	0.000	0.000	0.000	0.000
140	C	411	ILE	0	-0.046	-0.022	33.561	-0.004	-0.004	0.000	0.000	0.000	0.000
141	C	412	ASP	-1	-0.823	-0.906	32.056	-0.058	-0.058	0.000	0.000	0.000	0.000
142	C	413	PRO	0	-0.023	-0.029	34.161	0.003	0.003	0.000	0.000	0.000	0.000
143	C	414	THR	0	0.024	0.030	32.242	0.000	0.000	0.000	0.000	0.000	0.000
144	C	415	PRO	0	-0.034	-0.019	33.264	0.001	0.001	0.000	0.000	0.000	0.000
145	C	416	VAL	0	0.013	0.008	35.581	0.001	0.001	0.000	0.000	0.000	0.000
146	C	417	ILE	0	0.008	0.022	36.232	0.003	0.003	0.000	0.000	0.000	0.000
147	C	418	VAL	0	0.015	0.001	39.049	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	419	THR	0	0.025	0.048	41.196	0.003	0.003	0.000	0.000	0.000	0.000
149	C	420	SER	0	-0.040	-0.019	43.037	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	421	ASN	0	0.002	-0.010	46.309	0.001	0.001	0.000	0.000	0.000	0.000
151	C	422	THR	0	-0.002	-0.014	48.938	0.001	0.001	0.000	0.000	0.000	0.000
152	C	423	ASN	0	0.033	0.038	50.467	0.000	0.000	0.000	0.000	0.000	0.000
153	C	441	LEU	0	0.029	-0.010	48.074	0.000	0.000	0.000	0.000	0.000	0.000
154	C	442	GLN	0	0.091	0.045	49.501	0.000	0.000	0.000	0.000	0.000	0.000
155	C	443	ASP	-1	-0.821	-0.892	51.331	-0.010	-0.010	0.000	0.000	0.000	0.000
156	C	444	ARG	1	0.862	0.901	46.026	0.021	0.021	0.000	0.000	0.000	0.000
157	C	445	MET	0	0.075	0.074	45.185	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	446	PHE	0	-0.001	0.004	43.246	0.001	0.001	0.000	0.000	0.000	0.000
159	C	447	LYS	1	0.846	0.932	45.765	0.003	0.003	0.000	0.000	0.000	0.000
160	C	448	PHE	0	0.035	0.021	43.583	0.001	0.001	0.000	0.000	0.000	0.000
161	C	449	GLU	-1	-0.853	-0.950	47.457	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	450	LEU	0	0.004	-0.006	43.447	0.001	0.001	0.000	0.000	0.000	0.000
163	C	451	THR	0	-0.029	-0.009	48.127	0.000	0.000	0.000	0.000	0.000	0.000
164	C	452	ARG	1	0.981	0.984	49.030	-0.011	-0.011	0.000	0.000	0.000	0.000
165	C	453	ARG	1	0.901	0.926	47.078	-0.011	-0.011	0.000	0.000	0.000	0.000
166	C	454	LEU	0	-0.003	0.021	43.157	0.001	0.001	0.000	0.000	0.000	0.000
167	C	455	ASP	-1	-0.877	-0.933	47.231	0.016	0.016	0.000	0.000	0.000	0.000
168	C	456	HIS	0	-0.053	-0.032	45.445	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	457	ASP	-1	-0.898	-0.934	43.763	0.026	0.026	0.000	0.000	0.000	0.000
170	C	458	PHE	0	-0.029	-0.014	41.334	0.002	0.002	0.000	0.000	0.000	0.000
171	C	459	GLY	0	0.056	0.013	39.053	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	460	LYS	1	0.683	0.846	32.969	-0.014	-0.014	0.000	0.000	0.000	0.000
173	C	461	VAL	0	0.033	-0.010	34.079	0.003	0.003	0.000	0.000	0.000	0.000
174	C	462	THR	0	-0.008	-0.005	29.911	0.003	0.003	0.000	0.000	0.000	0.000
175	C	463	LYS	1	1.049	1.016	24.852	-0.060	-0.060	0.000	0.000	0.000	0.000
176	C	464	GLN	0	0.025	0.008	26.649	-0.002	-0.002	0.000	0.000	0.000	0.000
177	C	465	GLU	-1	-0.738	-0.866	28.924	0.041	0.041	0.000	0.000	0.000	0.000
178	C	466	VAL	0	0.004	0.015	30.416	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	467	LYS	1	0.847	0.908	24.003	-0.054	-0.054	0.000	0.000	0.000	0.000
180	C	468	ASP	-1	-0.860	-0.905	29.439	0.057	0.057	0.000	0.000	0.000	0.000
181	C	469	PHE	0	-0.020	-0.008	31.821	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	470	PHE	0	0.008	-0.024	31.832	-0.002	-0.002	0.000	0.000	0.000	0.000
183	C	471	ARG	1	0.823	0.907	30.525	-0.056	-0.056	0.000	0.000	0.000	0.000
184	C	472	TRP	0	0.002	0.017	32.749	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	473	ALA	0	0.003	-0.011	36.318	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	474	LYS	1	0.897	0.940	31.810	-0.022	-0.022	0.000	0.000	0.000	0.000
187	C	475	ASP	-1	-0.919	-0.945	34.422	0.048	0.048	0.000	0.000	0.000	0.000
188	C	476	HIS	0	-0.054	-0.032	37.102	0.001	0.001	0.000	0.000	0.000	0.000
189	C	477	VAL	0	-0.037	-0.005	38.831	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	478	VAL	0	0.013	0.008	41.511	0.001	0.001	0.000	0.000	0.000	0.000
191	C	479	GLU	-1	-0.859	-0.903	44.693	0.003	0.003	0.000	0.000	0.000	0.000
192	C	480	VAL	0	-0.007	-0.015	43.935	0.001	0.001	0.000	0.000	0.000	0.000
193	C	481	GLU	-1	-0.796	-0.865	46.943	0.004	0.004	0.000	0.000	0.000	0.000
194	C	482	HIS	0	-0.088	-0.062	46.286	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	483	GLU	-1	-0.951	-0.977	49.258	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	484	PHE	0	-0.044	-0.005	49.949	0.001	0.001	0.000	0.000	0.000	0.000
197	C	485	TYR	0	-0.001	-0.019	50.761	0.000	0.000	0.000	0.000	0.000	0.000
198	C	486	VAL	0	0.031	0.019	46.806	0.000	0.000	0.000	0.000	0.000	0.000
199	C	487	LYS	1	0.999	0.986	50.185	-0.009	-0.009	0.000	0.000	0.000	0.000
200	C	488	LYN	0	-0.010	0.032	50.800	0.000	0.000	0.000	0.000	0.000	0.000
201	C	489	GLY	0	0.026	0.016	52.094	0.001	0.001	0.000	0.000	0.000	0.000
202	C	490	GLY	0	-0.038	-0.029	51.836	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)