FMO DATABASE

FMODB ID: 66V9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2297763.50311
FMO2-HF: Nuclear repulsion	2217415.793683
FMO2-HF: Total energy	-80347.709427
FMO2-MP2: Total energy	-80583.511273

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.
0.444	3.417	0.041	-1.386	-1.628	0.003

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 : 0.081 / q_NPA : 0.035

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	-0.045	-0.048	3.898	-0.121	1.946	-0.009	-1.120	-0.938	0.004
4	C	226	GLU	-1	-0.885	-0.930	3.749	0.115	0.463	0.007	-0.075	-0.280	0.000
5	C	227	LEU	0	-0.037	-0.014	5.279	0.318	0.388	-0.001	-0.002	-0.067	0.000
6	C	228	VAL	0	0.015	0.008	7.150	0.169	0.169	0.000	0.000	0.000	0.000
7	C	229	GLY	0	0.035	0.016	9.552	0.103	0.103	0.000	0.000	0.000	0.000
8	C	230	TRP	0	0.039	0.015	9.640	0.057	0.057	0.000	0.000	0.000	0.000
9	C	231	LEU	0	-0.029	-0.022	10.609	0.043	0.043	0.000	0.000	0.000	0.000
10	C	232	VAL	0	0.003	0.005	12.966	0.033	0.033	0.000	0.000	0.000	0.000
11	C	233	ASP	-1	-0.874	-0.923	14.913	-0.057	-0.057	0.000	0.000	0.000	0.000
12	C	234	LYS	1	0.732	0.855	14.149	-0.030	-0.030	0.000	0.000	0.000	0.000
13	C	235	GLY	0	0.019	0.010	16.926	0.010	0.010	0.000	0.000	0.000	0.000
14	C	236	ILE	0	-0.099	-0.045	14.341	0.005	0.005	0.000	0.000	0.000	0.000
15	C	237	THR	0	0.027	0.014	16.149	-0.038	-0.038	0.000	0.000	0.000	0.000
16	C	238	SER	0	-0.023	-0.023	17.094	-0.012	-0.012	0.000	0.000	0.000	0.000
17	C	239	GLU	-1	-0.691	-0.805	14.230	-0.134	-0.134	0.000	0.000	0.000	0.000
18	C	240	LYS	1	0.906	0.955	15.888	0.068	0.068	0.000	0.000	0.000	0.000
19	C	241	GLN	0	0.002	-0.011	18.634	0.020	0.020	0.000	0.000	0.000	0.000
20	C	242	TRP	0	0.019	0.007	8.034	-0.027	-0.027	0.000	0.000	0.000	0.000
21	C	243	ILE	0	-0.010	-0.006	15.669	0.028	0.028	0.000	0.000	0.000	0.000
22	C	244	GLN	0	-0.014	-0.011	17.014	0.008	0.008	0.000	0.000	0.000	0.000
23	C	245	GLU	-1	-0.864	-0.901	17.550	0.033	0.033	0.000	0.000	0.000	0.000
24	C	246	ASP	-1	-0.786	-0.883	14.107	0.159	0.159	0.000	0.000	0.000	0.000
25	C	247	GLN	0	0.026	0.018	14.060	0.002	0.002	0.000	0.000	0.000	0.000
26	C	248	ALA	0	0.001	0.011	14.223	0.012	0.012	0.000	0.000	0.000	0.000
27	C	249	SER	0	0.027	-0.012	9.948	0.035	0.035	0.000	0.000	0.000	0.000
28	C	250	TYR	0	-0.065	-0.046	9.227	0.058	0.058	0.000	0.000	0.000	0.000
29	C	251	ILE	0	0.013	-0.008	10.228	0.001	0.001	0.000	0.000	0.000	0.000
30	C	252	SER	0	-0.035	-0.015	8.967	0.064	0.064	0.000	0.000	0.000	0.000
31	C	253	PHE	0	-0.023	-0.018	3.192	-0.330	0.177	0.045	-0.184	-0.368	-0.001
32	C	254	ASN	0	-0.032	-0.022	5.813	-0.064	-0.064	0.000	0.000	0.000	0.000
33	C	255	ALA	0	0.031	0.028	8.628	-0.071	-0.071	0.000	0.000	0.000	0.000
34	C	256	ALA	0	-0.029	-0.016	8.002	0.048	0.048	0.000	0.000	0.000	0.000
35	C	257	SER	0	-0.022	-0.014	7.625	-0.098	-0.098	0.000	0.000	0.000	0.000
36	C	258	ASN	0	0.044	0.037	8.322	0.001	0.001	0.000	0.000	0.000	0.000
37	C	259	SER	0	-0.031	-0.027	8.126	-0.070	-0.070	0.000	0.000	0.000	0.000
38	C	260	ARG	1	0.832	0.879	10.182	0.137	0.137	0.000	0.000	0.000	0.000
39	C	261	SER	0	0.007	0.011	12.334	0.005	0.005	0.000	0.000	0.000	0.000
40	C	262	GLN	0	0.046	0.018	4.765	-0.512	-0.531	-0.001	-0.005	0.025	0.000
41	C	263	ILE	0	0.025	0.018	9.545	-0.073	-0.073	0.000	0.000	0.000	0.000
42	C	264	LYS	1	0.833	0.896	10.517	0.317	0.317	0.000	0.000	0.000	0.000
43	C	265	ALA	0	0.044	0.019	11.091	0.017	0.017	0.000	0.000	0.000	0.000
44	C	266	ALA	0	0.026	0.019	8.507	-0.014	-0.014	0.000	0.000	0.000	0.000
45	C	267	LEU	0	0.016	0.005	10.605	0.071	0.071	0.000	0.000	0.000	0.000
46	C	268	ASP	-1	-0.845	-0.892	13.760	-0.303	-0.303	0.000	0.000	0.000	0.000
47	C	269	ASN	0	-0.042	-0.029	12.617	0.083	0.083	0.000	0.000	0.000	0.000
48	C	270	ALA	0	0.024	0.017	13.199	0.041	0.041	0.000	0.000	0.000	0.000
49	C	271	GLY	0	0.031	-0.002	15.105	0.043	0.043	0.000	0.000	0.000	0.000
50	C	272	LYS	1	0.816	0.910	18.265	0.232	0.232	0.000	0.000	0.000	0.000
51	C	273	ILE	0	0.039	0.016	15.194	0.022	0.022	0.000	0.000	0.000	0.000
52	C	274	MET	0	-0.035	0.007	17.056	0.040	0.040	0.000	0.000	0.000	0.000
53	C	275	SER	0	-0.088	-0.078	20.352	0.011	0.011	0.000	0.000	0.000	0.000
54	C	276	LEU	0	-0.032	-0.010	22.534	0.010	0.010	0.000	0.000	0.000	0.000
55	C	277	THR	0	-0.045	-0.026	21.038	0.001	0.001	0.000	0.000	0.000	0.000
56	C	278	LYS	1	0.837	0.932	19.750	0.115	0.115	0.000	0.000	0.000	0.000
57	C	279	THR	0	-0.020	-0.027	23.803	0.004	0.004	0.000	0.000	0.000	0.000
58	C	280	ALA	0	0.058	0.012	26.306	0.002	0.002	0.000	0.000	0.000	0.000
59	C	281	PRO	0	0.006	-0.014	28.068	0.005	0.005	0.000	0.000	0.000	0.000
60	C	282	ASP	-1	-0.821	-0.870	23.236	-0.079	-0.079	0.000	0.000	0.000	0.000
61	C	283	TYR	0	-0.017	-0.027	19.008	0.001	0.001	0.000	0.000	0.000	0.000
62	C	284	LEU	0	-0.012	-0.008	25.001	0.010	0.010	0.000	0.000	0.000	0.000
63	C	285	VAL	0	-0.015	-0.005	28.141	0.007	0.007	0.000	0.000	0.000	0.000
64	C	286	GLY	0	-0.011	-0.002	26.883	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	287	GLN	0	0.049	0.030	23.412	0.003	0.003	0.000	0.000	0.000	0.000
66	C	295	SER	0	0.047	0.011	38.589	0.000	0.000	0.000	0.000	0.000	0.000
67	C	296	ASN	0	-0.015	-0.013	38.201	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	297	ARG	1	0.885	0.932	35.976	-0.013	-0.013	0.000	0.000	0.000	0.000
69	C	298	ILE	0	0.013	0.014	34.995	0.000	0.000	0.000	0.000	0.000	0.000
70	C	299	TYR	0	-0.003	-0.006	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	300	LYS	1	0.810	0.902	41.152	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	301	ILE	0	-0.030	-0.014	41.044	0.000	0.000	0.000	0.000	0.000	0.000
73	C	302	LEU	0	0.007	-0.004	41.326	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	303	GLU	-1	-0.748	-0.845	44.999	0.004	0.004	0.000	0.000	0.000	0.000
75	C	304	LEU	0	-0.074	-0.021	46.517	0.000	0.000	0.000	0.000	0.000	0.000
76	C	305	ASN	0	-0.086	-0.085	49.472	0.000	0.000	0.000	0.000	0.000	0.000
77	C	306	GLY	0	0.020	0.024	51.161	0.000	0.000	0.000	0.000	0.000	0.000
78	C	307	TYR	0	0.009	0.025	47.706	0.000	0.000	0.000	0.000	0.000	0.000
79	C	308	ASP	-1	-0.813	-0.914	47.532	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	309	PRO	0	0.027	0.010	43.772	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	310	GLN	0	0.045	0.029	42.802	0.000	0.000	0.000	0.000	0.000	0.000
82	C	311	TYR	0	-0.021	-0.031	42.933	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	312	ALA	0	0.004	-0.002	43.830	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	313	ALA	0	0.016	0.000	39.093	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	314	SER	0	0.000	-0.002	39.057	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	315	VAL	0	-0.032	-0.011	40.464	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	316	PHE	0	-0.015	-0.015	37.197	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	317	LEU	0	0.008	0.010	35.007	-0.004	-0.004	0.000	0.000	0.000	0.000
89	C	318	GLY	0	-0.023	-0.023	35.981	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	319	TRP	0	-0.059	-0.027	34.803	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	320	ALA	0	-0.002	-0.003	32.694	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	321	THR	0	-0.059	-0.038	33.234	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	322	LYN	0	0.004	-0.013	33.888	0.002	0.002	0.000	0.000	0.000	0.000
94	C	323	LYS	1	0.822	0.909	37.040	0.025	0.025	0.000	0.000	0.000	0.000
95	C	324	PHE	0	0.041	0.025	39.616	0.002	0.002	0.000	0.000	0.000	0.000
96	C	325	GLY	0	0.021	0.014	41.298	0.001	0.001	0.000	0.000	0.000	0.000
97	C	326	LYS	1	0.791	0.885	41.925	0.028	0.028	0.000	0.000	0.000	0.000
98	C	327	ARG	1	0.734	0.855	43.863	0.026	0.026	0.000	0.000	0.000	0.000
99	C	328	ASN	0	-0.019	-0.002	37.443	0.004	0.004	0.000	0.000	0.000	0.000
100	C	329	THR	0	0.023	-0.010	40.998	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	330	ILE	0	-0.038	0.012	38.150	0.002	0.002	0.000	0.000	0.000	0.000
102	C	331	TRP	0	-0.063	-0.031	42.184	0.000	0.000	0.000	0.000	0.000	0.000
103	C	332	LEU	0	0.021	0.015	40.607	0.002	0.002	0.000	0.000	0.000	0.000
104	C	333	PHE	0	0.008	0.038	44.848	0.000	0.000	0.000	0.000	0.000	0.000
105	C	334	GLY	0	0.023	0.009	48.231	0.000	0.000	0.000	0.000	0.000	0.000
106	C	335	PRO	0	-0.010	-0.010	47.228	0.000	0.000	0.000	0.000	0.000	0.000
107	C	336	ALA	0	-0.052	-0.019	47.180	0.000	0.000	0.000	0.000	0.000	0.000
108	C	337	THR	0	0.012	-0.025	42.941	0.001	0.001	0.000	0.000	0.000	0.000
109	C	338	THR	0	-0.063	-0.024	41.755	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	339	GLY	0	0.069	0.016	39.691	0.000	0.000	0.000	0.000	0.000	0.000
111	C	340	LYS	1	0.763	0.868	40.637	0.023	0.023	0.000	0.000	0.000	0.000
112	C	341	THR	0	0.090	0.039	37.373	0.000	0.000	0.000	0.000	0.000	0.000
113	C	342	ASN	0	-0.022	0.004	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	343	ILE	0	0.099	0.037	36.242	0.000	0.000	0.000	0.000	0.000	0.000
115	C	344	ALA	0	0.030	0.022	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	345	GLU	-1	-0.820	-0.894	33.023	-0.020	-0.020	0.000	0.000	0.000	0.000
117	C	346	ALA	0	-0.022	-0.010	31.577	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	347	ILE	0	0.010	0.011	30.564	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	348	ALA	0	0.008	0.002	30.206	-0.004	-0.004	0.000	0.000	0.000	0.000
120	C	349	HIS	0	-0.015	-0.011	27.578	-0.010	-0.010	0.000	0.000	0.000	0.000
121	C	350	THR	0	-0.047	-0.026	26.121	0.004	0.004	0.000	0.000	0.000	0.000
122	C	351	VAL	0	-0.034	-0.013	25.226	-0.002	-0.002	0.000	0.000	0.000	0.000
123	C	352	PRO	0	0.011	0.013	20.915	0.001	0.001	0.000	0.000	0.000	0.000
124	C	353	PHE	0	-0.020	0.000	20.644	-0.006	-0.006	0.000	0.000	0.000	0.000
125	C	354	TYR	0	-0.005	-0.011	25.582	0.003	0.003	0.000	0.000	0.000	0.000
126	C	355	GLY	0	0.002	-0.006	29.290	-0.005	-0.005	0.000	0.000	0.000	0.000
127	C	356	CYS	0	-0.093	-0.014	32.280	0.005	0.005	0.000	0.000	0.000	0.000
128	C	369	CYS	0	-0.012	-0.022	33.204	0.000	0.000	0.000	0.000	0.000	0.000
129	C	370	VAL	0	0.048	0.032	29.965	0.002	0.002	0.000	0.000	0.000	0.000
130	C	371	ASP	-1	-0.773	-0.863	25.826	-0.155	-0.155	0.000	0.000	0.000	0.000
131	C	372	LYS	1	0.804	0.921	27.007	0.105	0.105	0.000	0.000	0.000	0.000
132	C	373	MET	0	0.023	0.019	23.050	0.007	0.007	0.000	0.000	0.000	0.000
133	C	374	VAL	0	0.026	0.008	29.113	0.007	0.007	0.000	0.000	0.000	0.000
134	C	375	ILE	0	0.014	0.004	31.807	-0.005	-0.005	0.000	0.000	0.000	0.000
135	C	376	TRP	0	0.030	-0.001	34.366	0.003	0.003	0.000	0.000	0.000	0.000
136	C	377	TRP	0	0.005	0.005	36.835	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	378	GLU	-1	-0.795	-0.888	38.653	-0.026	-0.026	0.000	0.000	0.000	0.000
138	C	409	ALA	0	-0.027	-0.031	33.831	0.002	0.002	0.000	0.000	0.000	0.000
139	C	410	GLN	0	-0.036	-0.020	33.684	-0.003	-0.003	0.000	0.000	0.000	0.000
140	C	411	ILE	0	-0.031	-0.026	34.014	-0.004	-0.004	0.000	0.000	0.000	0.000
141	C	412	ASP	-1	-0.815	-0.891	32.311	-0.088	-0.088	0.000	0.000	0.000	0.000
142	C	413	PRO	0	-0.013	-0.025	34.453	0.003	0.003	0.000	0.000	0.000	0.000
143	C	414	THR	0	0.033	0.044	32.746	0.000	0.000	0.000	0.000	0.000	0.000
144	C	415	PRO	0	0.000	-0.004	33.305	0.003	0.003	0.000	0.000	0.000	0.000
145	C	416	VAL	0	-0.019	0.008	35.903	0.003	0.003	0.000	0.000	0.000	0.000
146	C	417	ILE	0	0.012	0.017	36.266	0.003	0.003	0.000	0.000	0.000	0.000
147	C	418	VAL	0	0.019	0.001	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	419	THR	0	-0.016	0.002	41.832	0.002	0.002	0.000	0.000	0.000	0.000
149	C	420	SER	0	0.028	0.003	43.495	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	421	ASN	0	0.018	-0.008	46.869	0.001	0.001	0.000	0.000	0.000	0.000
151	C	422	THR	0	-0.015	0.004	49.419	0.001	0.001	0.000	0.000	0.000	0.000
152	C	423	ASN	0	0.013	0.009	51.155	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	441	LEU	0	0.027	-0.011	48.457	0.000	0.000	0.000	0.000	0.000	0.000
154	C	442	GLN	0	0.090	0.044	49.590	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	443	ASP	-1	-0.814	-0.888	50.889	-0.026	-0.026	0.000	0.000	0.000	0.000
156	C	444	ARG	1	0.883	0.917	46.233	0.037	0.037	0.000	0.000	0.000	0.000
157	C	445	MET	0	0.011	0.050	45.442	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	446	PHE	0	0.030	0.008	42.979	0.002	0.002	0.000	0.000	0.000	0.000
159	C	447	LYS	1	0.814	0.907	46.159	0.016	0.016	0.000	0.000	0.000	0.000
160	C	448	PHE	0	0.023	0.014	43.818	0.001	0.001	0.000	0.000	0.000	0.000
161	C	449	GLU	-1	-0.784	-0.905	47.697	-0.016	-0.016	0.000	0.000	0.000	0.000
162	C	450	LEU	0	0.008	0.009	43.353	0.001	0.001	0.000	0.000	0.000	0.000
163	C	451	THR	0	-0.049	-0.033	47.959	0.000	0.000	0.000	0.000	0.000	0.000
164	C	452	ARG	1	0.935	0.966	49.218	0.004	0.004	0.000	0.000	0.000	0.000
165	C	453	ARG	1	0.904	0.927	47.149	0.003	0.003	0.000	0.000	0.000	0.000
166	C	454	LEU	0	-0.007	0.018	43.239	0.001	0.001	0.000	0.000	0.000	0.000
167	C	455	ASP	-1	-0.849	-0.917	47.352	0.003	0.003	0.000	0.000	0.000	0.000
168	C	456	HIS	0	-0.036	-0.028	45.513	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	457	ASP	-1	-0.884	-0.929	43.847	0.011	0.011	0.000	0.000	0.000	0.000
170	C	458	PHE	0	-0.058	-0.022	41.591	0.001	0.001	0.000	0.000	0.000	0.000
171	C	459	GLY	0	0.052	0.011	39.412	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	460	LYS	1	0.683	0.849	33.039	0.011	0.011	0.000	0.000	0.000	0.000
173	C	461	VAL	0	0.041	0.000	34.218	0.003	0.003	0.000	0.000	0.000	0.000
174	C	462	THR	0	-0.031	-0.028	30.070	0.001	0.001	0.000	0.000	0.000	0.000
175	C	463	LYS	1	0.968	0.981	22.620	-0.015	-0.015	0.000	0.000	0.000	0.000
176	C	464	GLN	0	0.051	0.026	27.013	-0.005	-0.005	0.000	0.000	0.000	0.000
177	C	465	GLU	-1	-0.786	-0.877	28.994	0.012	0.012	0.000	0.000	0.000	0.000
178	C	466	VAL	0	-0.007	0.000	30.380	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	467	LYS	1	0.850	0.919	24.252	0.012	0.012	0.000	0.000	0.000	0.000
180	C	468	ASP	-1	-0.866	-0.905	29.733	0.016	0.016	0.000	0.000	0.000	0.000
181	C	469	PHE	0	0.013	0.011	32.145	0.000	0.000	0.000	0.000	0.000	0.000
182	C	470	PHE	0	0.025	-0.010	31.769	-0.002	-0.002	0.000	0.000	0.000	0.000
183	C	471	ARG	1	0.779	0.874	30.644	-0.016	-0.016	0.000	0.000	0.000	0.000
184	C	472	TRP	0	-0.049	-0.027	32.462	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	473	ALA	0	0.018	-0.002	35.856	0.000	0.000	0.000	0.000	0.000	0.000
186	C	474	LYS	1	0.898	0.938	31.700	0.023	0.023	0.000	0.000	0.000	0.000
187	C	475	ASP	-1	-0.856	-0.911	33.825	0.008	0.008	0.000	0.000	0.000	0.000
188	C	476	HIS	0	-0.096	-0.040	36.432	0.003	0.003	0.000	0.000	0.000	0.000
189	C	477	VAL	0	-0.010	0.002	38.412	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	478	VAL	0	-0.011	0.009	41.022	0.002	0.002	0.000	0.000	0.000	0.000
191	C	479	GLU	-1	-0.821	-0.892	43.930	-0.022	-0.022	0.000	0.000	0.000	0.000
192	C	480	VAL	0	-0.024	-0.021	44.112	0.001	0.001	0.000	0.000	0.000	0.000
193	C	481	GLU	-1	-0.768	-0.861	47.058	-0.014	-0.014	0.000	0.000	0.000	0.000
194	C	482	HIS	0	-0.058	-0.029	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	483	GLU	-1	-0.913	-0.951	49.115	-0.016	-0.016	0.000	0.000	0.000	0.000
196	C	484	PHE	0	-0.017	-0.014	49.543	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	485	TYR	0	0.011	-0.016	50.768	0.001	0.001	0.000	0.000	0.000	0.000
198	C	486	VAL	0	-0.019	0.003	47.123	0.001	0.001	0.000	0.000	0.000	0.000
199	C	487	LYS	1	0.976	1.005	49.960	0.009	0.009	0.000	0.000	0.000	0.000
200	C	488	LYN	0	-0.057	-0.014	51.650	0.001	0.001	0.000	0.000	0.000	0.000
201	C	489	GLY	0	0.032	0.024	52.483	0.001	0.001	0.000	0.000	0.000	0.000
202	C	490	GLY	0	-0.036	-0.032	51.839	0.000	0.000	0.000	0.000	0.000	0.000

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