FMO DATABASE

FMODB ID: 4NM5N

Calculation Name: 1S9H-C-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2332845.034598
FMO2-HF: Nuclear repulsion	2251816.960104
FMO2-HF: Total energy	-81028.074494
FMO2-MP2: Total energy	-81266.45766

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.
-20.276	-17.298	0.019	-1.491	-1.505	-0.008

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 : 1 / q_Mulliken : 0.871 / q_NPA : 0.922

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	-0.035	-0.001	3.786	7.290	9.528	-0.019	-1.156	-1.063	-0.005
4	C	226	GLU	-1	-0.906	-0.940	3.777	-33.420	-33.205	0.003	-0.052	-0.165	0.000
5	C	227	LEU	0	0.013	0.010	5.543	4.001	4.001	0.000	0.000	0.000	0.000
6	C	228	VAL	0	0.000	-0.002	7.011	3.442	3.442	0.000	0.000	0.000	0.000
7	C	229	GLY	0	0.037	0.014	9.566	2.337	2.337	0.000	0.000	0.000	0.000
8	C	230	TRP	0	0.074	0.036	9.896	1.596	1.596	0.000	0.000	0.000	0.000
9	C	231	LEU	0	-0.032	-0.027	10.525	1.875	1.875	0.000	0.000	0.000	0.000
10	C	232	VAL	0	0.001	0.002	12.997	1.706	1.706	0.000	0.000	0.000	0.000
11	C	233	ASP	-1	-0.890	-0.937	15.062	-16.869	-16.869	0.000	0.000	0.000	0.000
12	C	234	LYS	1	0.724	0.866	15.153	16.371	16.371	0.000	0.000	0.000	0.000
13	C	235	GLY	0	0.042	0.007	16.907	0.989	0.989	0.000	0.000	0.000	0.000
14	C	236	ILE	0	-0.074	-0.024	14.085	0.696	0.696	0.000	0.000	0.000	0.000
15	C	237	THR	0	0.030	0.010	16.209	-0.808	-0.808	0.000	0.000	0.000	0.000
16	C	238	SER	0	-0.016	-0.018	17.176	-0.086	-0.086	0.000	0.000	0.000	0.000
17	C	239	GLU	-1	-0.736	-0.850	13.544	-18.950	-18.950	0.000	0.000	0.000	0.000
18	C	240	LYS	1	0.918	0.973	15.653	12.267	12.267	0.000	0.000	0.000	0.000
19	C	241	GLN	0	0.013	-0.005	18.017	0.195	0.195	0.000	0.000	0.000	0.000
20	C	242	TRP	0	-0.018	-0.018	7.759	0.161	0.161	0.000	0.000	0.000	0.000
21	C	243	ILE	0	-0.016	-0.002	15.321	0.038	0.038	0.000	0.000	0.000	0.000
22	C	244	GLN	0	-0.060	-0.045	16.519	0.356	0.356	0.000	0.000	0.000	0.000
23	C	245	GLU	-1	-0.860	-0.891	17.067	-14.247	-14.247	0.000	0.000	0.000	0.000
24	C	246	ASP	-1	-0.800	-0.895	13.909	-19.115	-19.115	0.000	0.000	0.000	0.000
25	C	247	GLN	0	0.050	0.019	13.948	-0.827	-0.827	0.000	0.000	0.000	0.000
26	C	248	ALA	0	0.009	0.010	14.040	-0.827	-0.827	0.000	0.000	0.000	0.000
27	C	249	SER	0	-0.006	-0.016	10.058	-1.815	-1.815	0.000	0.000	0.000	0.000
28	C	250	TYR	0	-0.064	-0.055	9.170	-2.764	-2.764	0.000	0.000	0.000	0.000
29	C	251	ILE	0	0.005	-0.016	10.157	-1.358	-1.358	0.000	0.000	0.000	0.000
30	C	252	SER	0	-0.049	-0.020	8.849	-1.663	-1.663	0.000	0.000	0.000	0.000
31	C	253	PHE	0	-0.037	-0.021	3.212	-4.711	-4.121	0.035	-0.270	-0.355	-0.003
32	C	254	ASN	0	-0.047	-0.032	5.842	-4.666	-4.666	0.000	0.000	0.000	0.000
33	C	255	ALA	0	0.051	0.052	8.535	2.147	2.147	0.000	0.000	0.000	0.000
34	C	256	ALA	0	-0.067	-0.029	7.514	-2.586	-2.586	0.000	0.000	0.000	0.000
35	C	257	SER	0	-0.084	-0.063	7.704	1.699	1.699	0.000	0.000	0.000	0.000
36	C	258	ASN	0	0.083	0.049	8.464	-2.226	-2.226	0.000	0.000	0.000	0.000
37	C	259	SER	0	-0.032	-0.018	7.530	2.262	2.262	0.000	0.000	0.000	0.000
38	C	260	ARG	1	0.930	0.965	10.214	18.929	18.929	0.000	0.000	0.000	0.000
39	C	261	SER	0	-0.004	-0.006	12.136	0.320	0.320	0.000	0.000	0.000	0.000
40	C	262	GLN	0	0.039	0.004	4.407	-4.256	-4.321	0.000	-0.013	0.078	0.000
41	C	263	ILE	0	0.040	0.030	9.044	-0.863	-0.863	0.000	0.000	0.000	0.000
42	C	264	LYS	1	0.914	0.964	10.083	17.525	17.525	0.000	0.000	0.000	0.000
43	C	265	ALA	0	0.061	0.028	10.919	0.493	0.493	0.000	0.000	0.000	0.000
44	C	266	ALA	0	0.005	0.006	8.454	0.349	0.349	0.000	0.000	0.000	0.000
45	C	267	LEU	0	0.013	0.000	10.533	1.191	1.191	0.000	0.000	0.000	0.000
46	C	268	ASP	-1	-0.884	-0.935	13.567	-16.769	-16.769	0.000	0.000	0.000	0.000
47	C	269	ASN	0	-0.018	-0.027	11.620	2.326	2.326	0.000	0.000	0.000	0.000
48	C	270	ALA	0	0.022	0.008	12.824	0.791	0.791	0.000	0.000	0.000	0.000
49	C	271	GLY	0	0.029	0.002	14.666	1.041	1.041	0.000	0.000	0.000	0.000
50	C	272	LYS	1	0.914	0.941	17.656	14.817	14.817	0.000	0.000	0.000	0.000
51	C	273	ILE	0	0.014	0.011	15.389	0.676	0.676	0.000	0.000	0.000	0.000
52	C	274	MET	0	-0.065	-0.011	17.205	0.768	0.768	0.000	0.000	0.000	0.000
53	C	275	SER	0	-0.038	-0.013	20.475	0.747	0.747	0.000	0.000	0.000	0.000
54	C	276	LEU	0	0.022	0.016	22.325	0.437	0.437	0.000	0.000	0.000	0.000
55	C	277	THR	0	-0.082	-0.031	21.080	0.160	0.160	0.000	0.000	0.000	0.000
56	C	278	LYS	1	0.876	0.951	19.339	15.107	15.107	0.000	0.000	0.000	0.000
57	C	279	THR	0	-0.003	-0.021	23.997	0.571	0.571	0.000	0.000	0.000	0.000
58	C	280	ALA	0	0.046	0.015	26.605	-0.234	-0.234	0.000	0.000	0.000	0.000
59	C	281	PRO	0	-0.014	-0.027	27.929	-0.190	-0.190	0.000	0.000	0.000	0.000
60	C	282	ASP	-1	-0.832	-0.896	23.617	-12.235	-12.235	0.000	0.000	0.000	0.000
61	C	283	TYR	0	-0.014	-0.010	19.283	-0.192	-0.192	0.000	0.000	0.000	0.000
62	C	284	LEU	0	-0.029	-0.021	24.891	0.049	0.049	0.000	0.000	0.000	0.000
63	C	285	VAL	0	-0.029	-0.001	28.053	0.363	0.363	0.000	0.000	0.000	0.000
64	C	286	GLY	0	-0.012	0.000	27.112	-0.454	-0.454	0.000	0.000	0.000	0.000
65	C	287	GLN	0	0.040	0.014	23.357	0.110	0.110	0.000	0.000	0.000	0.000
66	C	288	NME	0	0.012	0.015	26.128	0.166	0.166	0.000	0.000	0.000	0.000
67	C	294	ACE	0	0.078	0.040	37.729	-0.024	-0.024	0.000	0.000	0.000	0.000
68	C	295	SER	0	-0.051	-0.042	38.328	0.081	0.081	0.000	0.000	0.000	0.000
69	C	296	ASN	0	-0.058	-0.044	38.080	0.179	0.179	0.000	0.000	0.000	0.000
70	C	297	ARG	1	0.930	0.998	36.623	8.192	8.192	0.000	0.000	0.000	0.000
71	C	298	ILE	0	0.031	0.023	34.852	0.171	0.171	0.000	0.000	0.000	0.000
72	C	299	TYR	0	0.044	0.035	39.185	0.140	0.140	0.000	0.000	0.000	0.000
73	C	300	LYS	1	0.979	0.981	41.163	7.046	7.046	0.000	0.000	0.000	0.000
74	C	301	ILE	0	-0.066	-0.023	40.652	0.163	0.163	0.000	0.000	0.000	0.000
75	C	302	LEU	0	-0.034	-0.031	41.623	0.135	0.135	0.000	0.000	0.000	0.000
76	C	303	GLU	-1	-0.853	-0.927	44.999	-6.508	-6.508	0.000	0.000	0.000	0.000
77	C	304	LEU	0	-0.166	-0.062	46.591	0.198	0.198	0.000	0.000	0.000	0.000
78	C	305	ASN	0	-0.050	-0.064	49.472	0.025	0.025	0.000	0.000	0.000	0.000
79	C	306	GLY	0	0.006	-0.002	51.292	-0.010	-0.010	0.000	0.000	0.000	0.000
80	C	307	TYR	0	0.024	0.077	47.354	0.031	0.031	0.000	0.000	0.000	0.000
81	C	308	ASP	-1	-0.768	-0.889	48.086	-6.662	-6.662	0.000	0.000	0.000	0.000
82	C	309	PRO	0	-0.012	-0.007	43.245	-0.159	-0.159	0.000	0.000	0.000	0.000
83	C	310	GLN	0	0.047	0.029	42.981	-0.282	-0.282	0.000	0.000	0.000	0.000
84	C	311	TYR	0	0.031	0.029	43.489	-0.149	-0.149	0.000	0.000	0.000	0.000
85	C	312	ALA	0	-0.020	-0.025	43.763	-0.123	-0.123	0.000	0.000	0.000	0.000
86	C	313	ALA	0	-0.005	-0.021	39.384	-0.165	-0.165	0.000	0.000	0.000	0.000
87	C	314	SER	0	0.011	0.007	39.357	-0.277	-0.277	0.000	0.000	0.000	0.000
88	C	315	VAL	0	-0.030	0.006	40.854	-0.088	-0.088	0.000	0.000	0.000	0.000
89	C	316	PHE	0	-0.003	-0.012	37.160	-0.168	-0.168	0.000	0.000	0.000	0.000
90	C	317	LEU	0	0.006	0.023	34.984	-0.248	-0.248	0.000	0.000	0.000	0.000
91	C	318	GLY	0	0.004	-0.030	36.099	-0.182	-0.182	0.000	0.000	0.000	0.000
92	C	319	TRP	0	-0.056	-0.029	34.561	-0.138	-0.138	0.000	0.000	0.000	0.000
93	C	320	ALA	0	-0.038	-0.018	32.699	-0.133	-0.133	0.000	0.000	0.000	0.000
94	C	321	THR	0	-0.102	-0.048	33.115	-0.402	-0.402	0.000	0.000	0.000	0.000
95	C	322	LYN	0	0.093	0.042	34.418	0.201	0.201	0.000	0.000	0.000	0.000
96	C	323	LYS	1	0.853	0.942	37.179	8.060	8.060	0.000	0.000	0.000	0.000
97	C	324	PHE	0	0.056	0.046	39.716	0.171	0.171	0.000	0.000	0.000	0.000
98	C	325	GLY	0	0.088	0.036	42.408	0.123	0.123	0.000	0.000	0.000	0.000
99	C	326	LYS	1	0.795	0.890	42.262	6.215	6.215	0.000	0.000	0.000	0.000
100	C	327	ARG	1	0.788	0.913	43.000	6.653	6.653	0.000	0.000	0.000	0.000
101	C	328	ASN	0	0.022	0.014	37.569	0.095	0.095	0.000	0.000	0.000	0.000
102	C	329	THR	0	0.083	0.001	40.619	0.133	0.133	0.000	0.000	0.000	0.000
103	C	330	ILE	0	-0.078	-0.012	37.860	0.208	0.208	0.000	0.000	0.000	0.000
104	C	331	TRP	0	-0.050	-0.039	42.111	-0.031	-0.031	0.000	0.000	0.000	0.000
105	C	332	LEU	0	-0.035	0.001	41.052	0.103	0.103	0.000	0.000	0.000	0.000
106	C	333	PHE	0	0.031	0.004	44.991	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	334	GLY	0	0.048	0.027	48.147	0.003	0.003	0.000	0.000	0.000	0.000
108	C	335	PRO	0	-0.006	0.042	46.963	-0.180	-0.180	0.000	0.000	0.000	0.000
109	C	336	ALA	0	-0.074	-0.045	46.905	0.004	0.004	0.000	0.000	0.000	0.000
110	C	337	THR	0	0.023	-0.013	43.250	-0.013	-0.013	0.000	0.000	0.000	0.000
111	C	338	THR	0	-0.026	0.012	41.766	-0.223	-0.223	0.000	0.000	0.000	0.000
112	C	339	GLY	0	0.097	0.002	40.506	-0.189	-0.189	0.000	0.000	0.000	0.000
113	C	340	LYS	1	0.980	1.001	41.306	6.659	6.659	0.000	0.000	0.000	0.000
114	C	341	THR	0	-0.031	-0.009	36.223	-0.133	-0.133	0.000	0.000	0.000	0.000
115	C	342	ASN	0	-0.113	-0.054	37.721	-0.073	-0.073	0.000	0.000	0.000	0.000
116	C	343	ILE	0	0.101	0.024	36.392	-0.245	-0.245	0.000	0.000	0.000	0.000
117	C	344	ALA	0	0.031	0.028	35.263	-0.257	-0.257	0.000	0.000	0.000	0.000
118	C	345	GLU	-1	-0.807	-0.891	32.769	-9.424	-9.424	0.000	0.000	0.000	0.000
119	C	346	ALA	0	-0.018	-0.005	31.550	-0.335	-0.335	0.000	0.000	0.000	0.000
120	C	347	ILE	0	0.030	0.035	30.769	-0.319	-0.319	0.000	0.000	0.000	0.000
121	C	348	ALA	0	-0.005	-0.010	30.250	-0.274	-0.274	0.000	0.000	0.000	0.000
122	C	349	HIS	0	-0.036	-0.021	27.412	-0.549	-0.549	0.000	0.000	0.000	0.000
123	C	350	THR	0	-0.083	-0.054	25.995	-0.422	-0.422	0.000	0.000	0.000	0.000
124	C	351	VAL	0	-0.047	-0.012	25.056	-0.428	-0.428	0.000	0.000	0.000	0.000
125	C	352	PRO	0	0.008	0.006	21.274	0.101	0.101	0.000	0.000	0.000	0.000
126	C	353	PHE	0	-0.022	-0.016	20.349	0.058	0.058	0.000	0.000	0.000	0.000
127	C	354	TYR	0	0.022	-0.015	25.599	0.409	0.409	0.000	0.000	0.000	0.000
128	C	355	GLY	0	0.020	-0.012	29.315	-0.119	-0.119	0.000	0.000	0.000	0.000
129	C	356	CYS	0	-0.108	-0.030	32.130	0.210	0.210	0.000	0.000	0.000	0.000
130	C	357	NME	0	0.005	0.032	33.366	0.140	0.140	0.000	0.000	0.000	0.000
131	C	368	ACE	0	0.021	0.005	32.693	-0.005	-0.005	0.000	0.000	0.000	0.000
132	C	369	CYS	0	-0.027	-0.026	32.927	0.125	0.125	0.000	0.000	0.000	0.000
133	C	370	VAL	0	0.029	0.019	29.644	0.120	0.120	0.000	0.000	0.000	0.000
134	C	371	ASP	-1	-0.853	-0.925	26.524	-11.543	-11.543	0.000	0.000	0.000	0.000
135	C	372	LYS	1	0.772	0.916	26.780	10.715	10.715	0.000	0.000	0.000	0.000
136	C	373	MET	0	0.031	0.028	23.683	0.094	0.094	0.000	0.000	0.000	0.000
137	C	374	VAL	0	0.028	0.007	29.254	0.315	0.315	0.000	0.000	0.000	0.000
138	C	375	ILE	0	-0.008	0.000	31.830	-0.185	-0.185	0.000	0.000	0.000	0.000
139	C	376	TRP	0	0.052	0.019	33.982	0.026	0.026	0.000	0.000	0.000	0.000
140	C	377	TRP	0	-0.006	-0.007	36.394	0.087	0.087	0.000	0.000	0.000	0.000
141	C	378	GLU	-1	-0.892	-0.966	38.073	-7.922	-7.922	0.000	0.000	0.000	0.000
142	C	379	NME	0	-0.043	-0.003	41.715	0.174	0.174	0.000	0.000	0.000	0.000
143	C	408	ACE	0	0.004	-0.010	37.402	0.057	0.057	0.000	0.000	0.000	0.000
144	C	409	ALA	0	-0.036	-0.032	33.863	-0.135	-0.135	0.000	0.000	0.000	0.000
145	C	410	GLN	0	-0.030	-0.003	33.681	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	411	ILE	0	-0.028	-0.008	33.470	-0.269	-0.269	0.000	0.000	0.000	0.000
147	C	412	ASP	-1	-0.819	-0.907	31.891	-9.309	-9.309	0.000	0.000	0.000	0.000
148	C	413	PRO	0	-0.060	-0.053	34.079	0.088	0.088	0.000	0.000	0.000	0.000
149	C	414	THR	0	0.024	0.019	32.130	-0.141	-0.141	0.000	0.000	0.000	0.000
150	C	415	PRO	0	-0.015	-0.007	33.242	0.244	0.244	0.000	0.000	0.000	0.000
151	C	416	VAL	0	0.015	0.007	35.516	0.224	0.224	0.000	0.000	0.000	0.000
152	C	417	ILE	0	-0.001	0.014	36.174	0.133	0.133	0.000	0.000	0.000	0.000
153	C	418	VAL	0	0.041	0.015	38.991	-0.066	-0.066	0.000	0.000	0.000	0.000
154	C	419	THR	0	0.020	0.014	41.142	0.053	0.053	0.000	0.000	0.000	0.000
155	C	420	SER	0	0.002	0.007	42.983	0.040	0.040	0.000	0.000	0.000	0.000
156	C	421	ASN	0	0.013	-0.003	46.254	0.011	0.011	0.000	0.000	0.000	0.000
157	C	422	THR	0	0.014	-0.009	48.626	0.171	0.171	0.000	0.000	0.000	0.000
158	C	423	ASN	0	-0.007	0.014	50.405	-0.069	-0.069	0.000	0.000	0.000	0.000
159	C	424	NME	0	0.004	0.009	53.013	0.004	0.004	0.000	0.000	0.000	0.000
160	C	440	ACE	0	0.067	0.020	53.288	0.029	0.029	0.000	0.000	0.000	0.000
161	C	441	LEU	0	-0.007	-0.022	47.917	-0.115	-0.115	0.000	0.000	0.000	0.000
162	C	442	GLN	0	0.130	0.066	49.434	-0.176	-0.176	0.000	0.000	0.000	0.000
163	C	443	ASP	-1	-0.891	-0.915	51.267	-6.139	-6.139	0.000	0.000	0.000	0.000
164	C	444	ARG	1	0.779	0.857	46.250	6.507	6.507	0.000	0.000	0.000	0.000
165	C	445	MET	0	0.070	0.063	45.148	-0.106	-0.106	0.000	0.000	0.000	0.000
166	C	446	PHE	0	0.021	0.022	43.685	0.146	0.146	0.000	0.000	0.000	0.000
167	C	447	LYS	1	0.850	0.930	45.713	5.900	5.900	0.000	0.000	0.000	0.000
168	C	448	PHE	0	0.037	0.017	43.721	0.081	0.081	0.000	0.000	0.000	0.000
169	C	449	GLU	-1	-0.852	-0.958	47.414	-5.907	-5.907	0.000	0.000	0.000	0.000
170	C	450	LEU	0	0.023	0.011	43.469	0.054	0.054	0.000	0.000	0.000	0.000
171	C	451	THR	0	-0.023	-0.004	48.090	-0.012	-0.012	0.000	0.000	0.000	0.000
172	C	452	ARG	1	0.985	0.992	48.892	6.031	6.031	0.000	0.000	0.000	0.000
173	C	453	ARG	1	0.885	0.913	47.000	6.391	6.391	0.000	0.000	0.000	0.000
174	C	454	LEU	0	-0.005	0.019	43.279	0.035	0.035	0.000	0.000	0.000	0.000
175	C	455	ASP	-1	-0.868	-0.922	47.213	-6.262	-6.262	0.000	0.000	0.000	0.000
176	C	456	HIS	0	-0.067	-0.048	45.420	-0.097	-0.097	0.000	0.000	0.000	0.000
177	C	457	ASP	-1	-0.892	-0.926	43.756	-6.773	-6.773	0.000	0.000	0.000	0.000
178	C	458	PHE	0	-0.029	-0.012	41.329	-0.226	-0.226	0.000	0.000	0.000	0.000
179	C	459	GLY	0	0.058	0.011	39.043	0.044	0.044	0.000	0.000	0.000	0.000
180	C	460	LYS	1	0.765	0.877	32.958	8.882	8.882	0.000	0.000	0.000	0.000
181	C	461	VAL	0	0.027	0.001	33.971	-0.020	-0.020	0.000	0.000	0.000	0.000
182	C	462	THR	0	-0.020	0.001	30.215	-0.237	-0.237	0.000	0.000	0.000	0.000
183	C	463	LYS	1	1.043	1.010	25.722	10.868	10.868	0.000	0.000	0.000	0.000
184	C	464	GLN	0	-0.004	-0.012	26.359	0.066	0.066	0.000	0.000	0.000	0.000
185	C	465	GLU	-1	-0.745	-0.894	28.915	-8.651	-8.651	0.000	0.000	0.000	0.000
186	C	466	VAL	0	0.011	0.018	30.354	0.199	0.199	0.000	0.000	0.000	0.000
187	C	467	LYS	1	0.843	0.907	23.988	12.076	12.076	0.000	0.000	0.000	0.000
188	C	468	ASP	-1	-0.859	-0.909	29.418	-9.316	-9.316	0.000	0.000	0.000	0.000
189	C	469	PHE	0	-0.018	-0.004	31.810	0.240	0.240	0.000	0.000	0.000	0.000
190	C	470	PHE	0	0.007	-0.022	31.814	0.196	0.196	0.000	0.000	0.000	0.000
191	C	471	ARG	1	0.836	0.922	30.544	9.357	9.357	0.000	0.000	0.000	0.000
192	C	472	TRP	0	-0.028	0.003	32.732	0.123	0.123	0.000	0.000	0.000	0.000
193	C	473	ALA	0	0.010	-0.008	36.298	0.134	0.134	0.000	0.000	0.000	0.000
194	C	474	LYS	1	0.892	0.937	31.917	9.580	9.580	0.000	0.000	0.000	0.000
195	C	475	ASP	-1	-0.919	-0.948	34.603	-9.071	-9.071	0.000	0.000	0.000	0.000
196	C	476	HIS	0	-0.074	-0.036	37.100	0.315	0.315	0.000	0.000	0.000	0.000
197	C	477	VAL	0	-0.043	-0.015	38.751	0.055	0.055	0.000	0.000	0.000	0.000
198	C	478	VAL	0	0.006	0.005	41.509	0.151	0.151	0.000	0.000	0.000	0.000
199	C	479	GLU	-1	-0.935	-0.955	44.692	-6.985	-6.985	0.000	0.000	0.000	0.000
200	C	480	VAL	0	-0.014	-0.016	43.759	0.036	0.036	0.000	0.000	0.000	0.000
201	C	481	GLU	-1	-0.846	-0.931	46.942	-6.191	-6.191	0.000	0.000	0.000	0.000
202	C	482	HIS	0	-0.114	-0.070	46.384	-0.130	-0.130	0.000	0.000	0.000	0.000
203	C	483	GLU	-1	-0.973	-0.991	49.233	-5.831	-5.831	0.000	0.000	0.000	0.000
204	C	484	PHE	0	-0.042	-0.004	49.573	-0.095	-0.095	0.000	0.000	0.000	0.000
205	C	485	TYR	0	-0.018	-0.026	50.718	0.103	0.103	0.000	0.000	0.000	0.000
206	C	486	VAL	0	0.025	0.027	46.720	0.022	0.022	0.000	0.000	0.000	0.000
207	C	487	LYS	1	0.991	0.972	50.142	6.193	6.193	0.000	0.000	0.000	0.000
208	C	488	LYN	0	-0.048	-0.006	50.770	0.125	0.125	0.000	0.000	0.000	0.000
209	C	489	GLY	0	-0.038	-0.023	52.060	0.014	0.014	0.000	0.000	0.000	0.000
210	C	490	GLY	-1	-0.896	-0.948	51.861	-6.126	-6.126	0.000	0.000	0.000	0.000

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