FMO DATABASE

FMODB ID: 8N5MY

Calculation Name: 5L0W-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L0W

Chain ID: B

ChEMBL ID:

UniProt ID: G0SH41

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2087354.909393
FMO2-HF: Nuclear repulsion	2005705.936799
FMO2-HF: Total energy	-81648.972595
FMO2-MP2: Total energy	-81888.120337

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(B:5:ASP)

Summations of interaction energy for fragment #1(B:5: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.
-40.703	-36.027	1.535	-2.535	-3.674	-0.002

Interaction energy analysis for fragmet #1(B:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.920 / q_NPA : -0.970

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	B	7	PHE	0	-0.045	-0.003	2.442	-14.649	-10.733	1.503	-2.113	-3.304	0.001
4	B	8	THR	0	0.019	0.008	3.256	0.848	1.537	0.033	-0.420	-0.301	-0.003
5	B	9	PHE	0	0.002	0.003	4.673	-1.836	-1.765	-0.001	-0.002	-0.069	0.000
6	B	10	ILE	0	0.025	0.006	6.101	-2.264	-2.264	0.000	0.000	0.000	0.000
7	B	11	PRO	0	-0.017	0.003	9.865	0.194	0.194	0.000	0.000	0.000	0.000
8	B	12	LEU	0	0.012	0.002	12.099	-1.152	-1.152	0.000	0.000	0.000	0.000
9	B	13	HIS	0	-0.045	-0.025	14.740	-0.405	-0.405	0.000	0.000	0.000	0.000
10	B	14	ILE	0	0.012	0.008	18.090	-0.018	-0.018	0.000	0.000	0.000	0.000
11	B	15	ASP	-1	-0.854	-0.930	20.177	10.950	10.950	0.000	0.000	0.000	0.000
12	B	16	PRO	0	0.024	0.005	23.972	-0.038	-0.038	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.935	0.972	25.403	-11.014	-11.014	0.000	0.000	0.000	0.000
14	B	18	SER	0	-0.023	-0.020	26.749	-0.065	-0.065	0.000	0.000	0.000	0.000
15	B	19	LYS	1	0.852	0.933	23.698	-11.125	-11.125	0.000	0.000	0.000	0.000
16	B	20	ALA	0	0.002	0.019	22.569	0.454	0.454	0.000	0.000	0.000	0.000
17	B	21	ILE	0	0.034	0.003	16.742	0.197	0.197	0.000	0.000	0.000	0.000
18	B	22	SER	0	-0.023	-0.016	19.383	-0.626	-0.626	0.000	0.000	0.000	0.000
19	B	23	ALA	0	0.039	0.019	17.106	0.905	0.905	0.000	0.000	0.000	0.000
20	B	24	ALA	0	0.001	0.012	15.513	-0.606	-0.606	0.000	0.000	0.000	0.000
21	B	25	PRO	0	0.006	-0.010	17.436	-0.221	-0.221	0.000	0.000	0.000	0.000
22	B	26	ASN	0	-0.035	-0.016	18.451	0.642	0.642	0.000	0.000	0.000	0.000
23	B	27	ALA	0	0.036	0.023	13.678	0.343	0.343	0.000	0.000	0.000	0.000
24	B	28	LEU	0	0.026	-0.002	12.457	0.940	0.940	0.000	0.000	0.000	0.000
25	B	29	GLY	0	0.019	0.026	14.412	0.173	0.173	0.000	0.000	0.000	0.000
26	B	30	THR	0	-0.044	-0.018	17.308	-0.772	-0.772	0.000	0.000	0.000	0.000
27	B	31	PRO	0	0.033	0.019	19.424	0.245	0.245	0.000	0.000	0.000	0.000
28	B	32	SER	0	-0.004	-0.007	21.317	0.039	0.039	0.000	0.000	0.000	0.000
29	B	33	ALA	0	0.070	0.024	16.182	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	34	ASN	0	0.029	0.006	17.583	0.893	0.893	0.000	0.000	0.000	0.000
31	B	35	LYS	1	0.990	1.002	18.978	-10.997	-10.997	0.000	0.000	0.000	0.000
32	B	36	ALA	0	0.003	0.002	18.854	-0.182	-0.182	0.000	0.000	0.000	0.000
33	B	37	LEU	0	0.040	0.020	14.494	0.111	0.111	0.000	0.000	0.000	0.000
34	B	38	GLU	-1	-0.925	-0.967	17.835	12.657	12.657	0.000	0.000	0.000	0.000
35	B	39	THR	0	-0.081	-0.051	20.954	-0.364	-0.364	0.000	0.000	0.000	0.000
36	B	40	GLU	-1	-0.933	-0.959	17.241	14.847	14.847	0.000	0.000	0.000	0.000
37	B	41	LEU	0	0.028	0.014	16.222	0.033	0.033	0.000	0.000	0.000	0.000
38	B	42	ALA	0	-0.046	-0.017	19.913	-0.312	-0.312	0.000	0.000	0.000	0.000
39	B	43	ALA	0	0.006	-0.003	22.313	-0.399	-0.399	0.000	0.000	0.000	0.000
40	B	44	LEU	0	0.039	0.032	17.205	-0.262	-0.262	0.000	0.000	0.000	0.000
41	B	45	ASN	0	0.025	0.004	21.182	-0.020	-0.020	0.000	0.000	0.000	0.000
42	B	46	ALA	0	-0.070	-0.040	23.492	-0.424	-0.424	0.000	0.000	0.000	0.000
43	B	47	LEU	0	0.037	0.026	21.548	-0.461	-0.461	0.000	0.000	0.000	0.000
44	B	48	HIS	0	0.028	0.017	22.511	0.079	0.079	0.000	0.000	0.000	0.000
45	B	49	ARG	1	0.939	0.955	24.454	-11.213	-11.213	0.000	0.000	0.000	0.000
46	B	50	ALA	0	-0.009	0.003	27.744	-0.358	-0.358	0.000	0.000	0.000	0.000
47	B	51	LEU	0	0.008	-0.006	23.486	-0.299	-0.299	0.000	0.000	0.000	0.000
48	B	52	HIS	0	-0.069	-0.029	27.683	-0.254	-0.254	0.000	0.000	0.000	0.000
49	B	53	THR	0	-0.064	-0.034	29.130	-0.365	-0.365	0.000	0.000	0.000	0.000
50	B	54	GLN	0	-0.020	-0.017	31.523	-0.395	-0.395	0.000	0.000	0.000	0.000
51	B	55	ILE	0	-0.038	0.004	28.823	-0.101	-0.101	0.000	0.000	0.000	0.000
52	B	56	GLU	-1	-0.937	-0.964	32.238	8.229	8.229	0.000	0.000	0.000	0.000
53	B	57	GLY	0	-0.031	-0.010	34.166	-0.149	-0.149	0.000	0.000	0.000	0.000
54	B	58	PRO	0	0.014	0.002	33.114	0.136	0.136	0.000	0.000	0.000	0.000
55	B	59	ILE	0	0.004	-0.006	27.501	0.278	0.278	0.000	0.000	0.000	0.000
56	B	60	PRO	0	0.007	0.015	25.352	-0.136	-0.136	0.000	0.000	0.000	0.000
57	B	61	VAL	0	-0.021	-0.022	23.554	0.513	0.513	0.000	0.000	0.000	0.000
58	B	62	PRO	0	0.009	-0.005	25.493	-0.391	-0.391	0.000	0.000	0.000	0.000
59	B	63	PRO	0	0.000	0.019	28.306	0.214	0.214	0.000	0.000	0.000	0.000
60	B	64	PRO	0	0.005	-0.002	30.350	0.073	0.073	0.000	0.000	0.000	0.000
61	B	65	PRO	0	0.049	0.012	30.261	-0.304	-0.304	0.000	0.000	0.000	0.000
62	B	66	VAL	0	-0.010	-0.004	33.301	-0.252	-0.252	0.000	0.000	0.000	0.000
63	B	67	PRO	0	-0.049	-0.012	34.883	-0.292	-0.292	0.000	0.000	0.000	0.000
64	B	68	VAL	0	0.047	0.024	37.236	0.122	0.122	0.000	0.000	0.000	0.000
65	B	69	ASN	0	0.041	0.008	38.692	-0.429	-0.429	0.000	0.000	0.000	0.000
66	B	70	PRO	0	0.023	0.016	40.675	0.006	0.006	0.000	0.000	0.000	0.000
67	B	71	LYS	1	0.989	0.995	43.222	-7.305	-7.305	0.000	0.000	0.000	0.000
68	B	72	ARG	1	0.907	0.945	38.456	-8.173	-8.173	0.000	0.000	0.000	0.000
69	B	73	SER	0	0.093	0.038	43.205	-0.060	-0.060	0.000	0.000	0.000	0.000
70	B	74	ALA	0	-0.002	0.020	44.996	-0.160	-0.160	0.000	0.000	0.000	0.000
71	B	75	ASN	0	-0.048	-0.033	46.369	-0.191	-0.191	0.000	0.000	0.000	0.000
72	B	76	ILE	0	0.030	0.023	43.024	-0.156	-0.156	0.000	0.000	0.000	0.000
73	B	77	ASN	0	0.014	-0.001	47.637	-0.182	-0.182	0.000	0.000	0.000	0.000
74	B	78	LYS	1	0.948	0.974	50.545	-6.203	-6.203	0.000	0.000	0.000	0.000
75	B	79	LEU	0	-0.008	-0.011	49.059	-0.130	-0.130	0.000	0.000	0.000	0.000
76	B	80	ARG	1	0.935	0.985	50.699	-6.108	-6.108	0.000	0.000	0.000	0.000
77	B	81	GLU	-1	-0.859	-0.948	52.544	5.393	5.393	0.000	0.000	0.000	0.000
78	B	82	SER	0	-0.014	0.013	55.001	-0.149	-0.149	0.000	0.000	0.000	0.000
79	B	83	GLY	0	0.041	0.010	55.147	-0.098	-0.098	0.000	0.000	0.000	0.000
80	B	84	ASN	0	0.021	0.019	55.994	-0.022	-0.022	0.000	0.000	0.000	0.000
81	B	85	ALA	0	-0.032	-0.007	58.352	-0.111	-0.111	0.000	0.000	0.000	0.000
82	B	86	GLU	-1	-0.889	-0.963	59.085	5.068	5.068	0.000	0.000	0.000	0.000
83	B	87	TYR	0	-0.027	-0.002	59.298	-0.040	-0.040	0.000	0.000	0.000	0.000
84	B	88	ARG	1	0.858	0.925	60.126	-5.308	-5.308	0.000	0.000	0.000	0.000
85	B	89	LYS	1	0.873	0.948	64.219	-5.021	-5.021	0.000	0.000	0.000	0.000
86	B	90	GLN	0	-0.021	-0.006	64.871	-0.054	-0.054	0.000	0.000	0.000	0.000
87	B	91	ARG	1	0.958	1.021	60.748	-5.169	-5.169	0.000	0.000	0.000	0.000
88	B	92	TYR	0	0.088	0.019	60.070	0.106	0.106	0.000	0.000	0.000	0.000
89	B	93	GLY	0	0.026	-0.010	58.146	0.096	0.096	0.000	0.000	0.000	0.000
90	B	94	ASP	-1	-0.870	-0.950	56.912	5.398	5.398	0.000	0.000	0.000	0.000
91	B	95	ALA	0	0.045	0.027	56.378	0.108	0.108	0.000	0.000	0.000	0.000
92	B	96	ILE	0	0.009	0.020	53.225	0.132	0.132	0.000	0.000	0.000	0.000
93	B	97	LYS	1	0.895	0.959	52.517	-5.383	-5.383	0.000	0.000	0.000	0.000
94	B	98	LEU	0	-0.003	0.007	51.507	0.158	0.158	0.000	0.000	0.000	0.000
95	B	99	TYR	0	0.001	-0.029	50.877	0.116	0.116	0.000	0.000	0.000	0.000
96	B	100	THR	0	-0.019	-0.011	47.512	0.175	0.175	0.000	0.000	0.000	0.000
97	B	101	LEU	0	-0.022	0.001	46.863	0.168	0.168	0.000	0.000	0.000	0.000
98	B	102	GLY	0	0.000	0.002	46.219	0.155	0.155	0.000	0.000	0.000	0.000
99	B	103	LEU	0	0.007	-0.005	44.575	0.157	0.157	0.000	0.000	0.000	0.000
100	B	104	GLN	0	0.006	0.006	42.452	0.185	0.185	0.000	0.000	0.000	0.000
101	B	105	MET	0	-0.043	-0.006	41.309	0.192	0.192	0.000	0.000	0.000	0.000
102	B	106	ALA	0	0.020	0.010	41.769	0.103	0.103	0.000	0.000	0.000	0.000
103	B	107	LEU	0	-0.032	-0.017	38.606	0.194	0.194	0.000	0.000	0.000	0.000
104	B	108	THR	0	-0.041	-0.025	36.733	0.180	0.180	0.000	0.000	0.000	0.000
105	B	109	ARG	1	0.771	0.895	35.986	-8.012	-8.012	0.000	0.000	0.000	0.000
106	B	110	PRO	0	0.037	0.021	32.285	0.122	0.122	0.000	0.000	0.000	0.000
107	B	111	ALA	0	0.028	0.007	29.073	-0.065	-0.065	0.000	0.000	0.000	0.000
108	B	112	TRP	0	0.009	0.013	27.715	0.269	0.269	0.000	0.000	0.000	0.000
109	B	113	GLU	-1	-0.908	-0.959	29.873	8.727	8.727	0.000	0.000	0.000	0.000
110	B	114	PRO	0	-0.008	-0.005	33.518	0.060	0.060	0.000	0.000	0.000	0.000
111	B	115	ALA	0	0.081	0.030	33.376	-0.238	-0.238	0.000	0.000	0.000	0.000
112	B	116	GLY	0	-0.012	-0.010	35.361	-0.197	-0.197	0.000	0.000	0.000	0.000
113	B	117	LEU	0	0.050	0.037	38.392	-0.205	-0.205	0.000	0.000	0.000	0.000
114	B	118	VAL	0	0.021	0.010	36.606	-0.226	-0.226	0.000	0.000	0.000	0.000
115	B	119	ARG	1	0.885	0.947	35.951	-8.515	-8.515	0.000	0.000	0.000	0.000
116	B	120	ASP	-1	-0.859	-0.921	40.904	7.140	7.140	0.000	0.000	0.000	0.000
117	B	121	GLU	-1	-0.862	-0.939	42.721	7.155	7.155	0.000	0.000	0.000	0.000
118	B	122	ILE	0	-0.009	-0.016	40.306	-0.198	-0.198	0.000	0.000	0.000	0.000
119	B	123	HIS	0	-0.016	-0.014	44.318	-0.236	-0.236	0.000	0.000	0.000	0.000
120	B	124	GLN	0	-0.003	0.012	46.120	-0.310	-0.310	0.000	0.000	0.000	0.000
121	B	125	LEU	0	0.006	0.006	46.239	-0.189	-0.189	0.000	0.000	0.000	0.000
122	B	126	TYR	0	0.033	0.019	42.496	-0.150	-0.150	0.000	0.000	0.000	0.000
123	B	127	SER	0	0.023	0.016	48.580	-0.171	-0.171	0.000	0.000	0.000	0.000
124	B	128	ASN	0	-0.121	-0.083	51.535	-0.226	-0.226	0.000	0.000	0.000	0.000
125	B	129	ARG	1	0.831	0.872	47.175	-6.613	-6.613	0.000	0.000	0.000	0.000
126	B	130	ALA	0	0.052	0.034	51.864	-0.093	-0.093	0.000	0.000	0.000	0.000
127	B	131	GLN	0	-0.018	-0.025	53.587	-0.170	-0.170	0.000	0.000	0.000	0.000
128	B	132	ALA	0	-0.009	-0.020	56.093	-0.109	-0.109	0.000	0.000	0.000	0.000
129	B	133	TYR	0	0.010	0.001	52.185	-0.065	-0.065	0.000	0.000	0.000	0.000
130	B	134	MET	0	-0.030	-0.007	56.337	-0.091	-0.091	0.000	0.000	0.000	0.000
131	B	135	GLN	0	-0.066	-0.017	59.170	-0.145	-0.145	0.000	0.000	0.000	0.000
132	B	136	LEU	0	-0.065	-0.031	59.077	-0.097	-0.097	0.000	0.000	0.000	0.000
133	B	137	GLY	0	0.013	0.018	61.583	-0.029	-0.029	0.000	0.000	0.000	0.000
134	B	138	GLN	0	-0.043	-0.011	56.761	0.030	0.030	0.000	0.000	0.000	0.000
135	B	139	TRP	0	0.071	0.011	56.613	0.143	0.143	0.000	0.000	0.000	0.000
136	B	140	PRO	0	0.012	-0.001	53.222	0.084	0.084	0.000	0.000	0.000	0.000
137	B	141	GLU	-1	-0.834	-0.928	51.226	5.917	5.917	0.000	0.000	0.000	0.000
138	B	142	ALA	0	-0.001	0.012	51.302	0.112	0.112	0.000	0.000	0.000	0.000
139	B	143	ALA	0	-0.001	-0.015	52.384	0.072	0.072	0.000	0.000	0.000	0.000
140	B	144	ALA	0	0.030	0.022	47.692	0.114	0.114	0.000	0.000	0.000	0.000
141	B	145	ASP	-1	-0.783	-0.861	47.633	6.570	6.570	0.000	0.000	0.000	0.000
142	B	146	ALA	0	-0.025	-0.024	48.270	0.099	0.099	0.000	0.000	0.000	0.000
143	B	147	GLU	-1	-0.890	-0.949	45.592	6.831	6.831	0.000	0.000	0.000	0.000
144	B	148	CYS	0	-0.034	-0.008	44.104	0.194	0.194	0.000	0.000	0.000	0.000
145	B	149	SER	0	-0.064	-0.036	44.243	0.110	0.110	0.000	0.000	0.000	0.000
146	B	150	VAL	0	-0.005	-0.003	45.905	0.094	0.094	0.000	0.000	0.000	0.000
147	B	151	GLU	-1	-0.918	-0.951	39.639	7.947	7.947	0.000	0.000	0.000	0.000
148	B	152	ALA	0	-0.065	-0.021	41.219	0.206	0.206	0.000	0.000	0.000	0.000
149	B	153	LYS	1	0.911	0.952	42.004	-6.706	-6.706	0.000	0.000	0.000	0.000
150	B	154	ARG	1	0.947	0.977	41.061	-7.613	-7.613	0.000	0.000	0.000	0.000
151	B	155	GLN	0	0.054	0.030	45.652	-0.180	-0.180	0.000	0.000	0.000	0.000
152	B	156	GLY	0	0.031	0.010	47.927	0.065	0.065	0.000	0.000	0.000	0.000
153	B	157	ASN	0	-0.055	-0.045	47.945	-0.164	-0.164	0.000	0.000	0.000	0.000
154	B	158	ALA	0	0.108	0.059	51.038	0.026	0.026	0.000	0.000	0.000	0.000
155	B	159	LYS	1	0.871	0.934	54.053	-5.426	-5.426	0.000	0.000	0.000	0.000
156	B	160	ALA	0	-0.012	0.004	50.417	-0.070	-0.070	0.000	0.000	0.000	0.000
157	B	161	TRP	0	0.049	0.026	47.833	-0.026	-0.026	0.000	0.000	0.000	0.000
158	B	162	TYR	0	0.070	0.035	52.941	-0.033	-0.033	0.000	0.000	0.000	0.000
159	B	163	ARG	1	0.883	0.950	54.636	-5.769	-5.769	0.000	0.000	0.000	0.000
160	B	164	ARG	1	0.910	0.958	49.151	-6.452	-6.452	0.000	0.000	0.000	0.000
161	B	165	GLY	0	0.044	0.028	54.006	-0.024	-0.024	0.000	0.000	0.000	0.000
162	B	166	LYS	1	0.970	0.980	56.432	-5.087	-5.087	0.000	0.000	0.000	0.000
163	B	167	CYS	0	-0.035	-0.007	55.524	-0.061	-0.061	0.000	0.000	0.000	0.000
164	B	168	LEU	0	-0.017	-0.003	52.773	-0.037	-0.037	0.000	0.000	0.000	0.000
165	B	169	MET	0	-0.010	-0.004	56.829	-0.074	-0.074	0.000	0.000	0.000	0.000
166	B	170	GLU	-1	-0.946	-0.967	60.369	4.898	4.898	0.000	0.000	0.000	0.000
167	B	171	MET	0	-0.103	-0.029	54.619	-0.022	-0.022	0.000	0.000	0.000	0.000
168	B	172	ARG	1	0.899	0.944	59.156	-4.883	-4.883	0.000	0.000	0.000	0.000
169	B	173	ARG	1	0.849	0.911	50.758	-5.974	-5.974	0.000	0.000	0.000	0.000
170	B	174	LEU	0	0.062	0.015	57.473	0.075	0.075	0.000	0.000	0.000	0.000
171	B	175	GLN	0	0.018	0.011	56.574	-0.075	-0.075	0.000	0.000	0.000	0.000
172	B	176	GLU	-1	-0.795	-0.878	51.724	6.116	6.116	0.000	0.000	0.000	0.000
173	B	177	ALA	0	-0.008	-0.007	54.198	0.085	0.085	0.000	0.000	0.000	0.000
174	B	178	ARG	1	0.938	0.983	56.564	-5.332	-5.332	0.000	0.000	0.000	0.000
175	B	179	GLU	-1	-0.929	-0.977	52.912	5.965	5.965	0.000	0.000	0.000	0.000
176	B	180	TRP	0	-0.070	-0.034	47.892	0.141	0.141	0.000	0.000	0.000	0.000
177	B	181	VAL	0	0.004	-0.015	52.869	0.074	0.074	0.000	0.000	0.000	0.000
178	B	182	ALA	0	-0.032	-0.005	55.209	0.001	0.001	0.000	0.000	0.000	0.000
179	B	183	ARG	1	1.001	0.995	46.460	-6.630	-6.630	0.000	0.000	0.000	0.000
180	B	184	GLY	0	-0.033	-0.037	51.221	0.102	0.102	0.000	0.000	0.000	0.000
181	B	185	LEU	0	-0.046	-0.027	52.405	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	186	GLU	-1	-0.976	-0.958	50.593	6.253	6.253	0.000	0.000	0.000	0.000
183	B	187	PHE	0	-0.083	-0.050	45.059	0.133	0.133	0.000	0.000	0.000	0.000
184	B	188	GLU	-1	-0.860	-0.918	50.279	5.752	5.752	0.000	0.000	0.000	0.000
185	B	189	GLY	0	-0.117	-0.073	52.320	0.103	0.103	0.000	0.000	0.000	0.000
186	B	190	GLU	-1	-0.922	-0.968	54.241	5.230	5.230	0.000	0.000	0.000	0.000
187	B	191	GLU	-1	-0.844	-0.910	57.593	5.515	5.515	0.000	0.000	0.000	0.000
188	B	192	LYS	1	0.977	0.967	59.384	-4.882	-4.882	0.000	0.000	0.000	0.000
189	B	193	GLU	-1	-0.856	-0.919	60.635	5.183	5.183	0.000	0.000	0.000	0.000
190	B	194	LEU	0	0.010	-0.006	54.936	-0.028	-0.028	0.000	0.000	0.000	0.000
191	B	195	ALA	0	0.011	0.017	59.673	-0.013	-0.013	0.000	0.000	0.000	0.000
192	B	196	GLU	-1	-1.001	-1.003	62.313	4.762	4.762	0.000	0.000	0.000	0.000
193	B	197	LEU	0	-0.018	-0.014	58.969	-0.039	-0.039	0.000	0.000	0.000	0.000
194	B	198	LEU	0	-0.011	-0.004	59.202	-0.011	-0.011	0.000	0.000	0.000	0.000
195	B	199	LYS	1	0.981	1.004	61.941	-4.730	-4.730	0.000	0.000	0.000	0.000
196	B	200	GLU	-1	-0.970	-0.980	65.132	4.788	4.788	0.000	0.000	0.000	0.000
197	B	201	ILE	0	-0.037	-0.023	59.529	-0.036	-0.036	0.000	0.000	0.000	0.000
198	B	202	ASP	-1	-0.812	-0.944	63.255	5.015	5.015	0.000	0.000	0.000	0.000
199	B	203	SER	0	-0.050	-0.009	64.696	-0.086	-0.086	0.000	0.000	0.000	0.000
200	B	204	LYS	1	0.929	0.959	65.746	-4.838	-4.838	0.000	0.000	0.000	0.000
201	B	205	LEU	0	-0.008	-0.004	61.120	-0.020	-0.020	0.000	0.000	0.000	0.000
202	B	206	ALA	0	-0.018	0.001	65.807	-0.024	-0.024	0.000	0.000	0.000	0.000
203	B	207	ALA	0	-0.003	-0.014	68.742	-0.052	-0.052	0.000	0.000	0.000	0.000
204	B	208	GLU	-1	-0.970	-0.982	64.998	4.873	4.873	0.000	0.000	0.000	0.000
205	B	209	LYS	1	0.852	0.906	65.990	-4.765	-4.765	0.000	0.000	0.000	0.000
206	B	210	ALA	0	0.064	0.050	69.247	-0.010	-0.010	0.000	0.000	0.000	0.000
207	B	211	SER	0	-0.026	-0.012	72.311	-0.083	-0.083	0.000	0.000	0.000	0.000
208	B	212	ARG	1	0.835	0.936	65.384	-4.748	-4.748	0.000	0.000	0.000	0.000
209	B	213	ASP	-1	-0.915	-0.945	70.995	4.483	4.483	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:5:ASP)