FMO DATABASE

FMODB ID: J2LG9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2094476.674311
FMO2-HF: Nuclear repulsion	2012825.932986
FMO2-HF: Total energy	-81650.741325
FMO2-MP2: Total energy	-81889.795023

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.
-52.959	-45.18	2.203	-4.588	-5.394	0.022

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 : -0.843 / q_NPA : -0.912

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	-0.054	-0.023	2.624	-22.971	-15.741	2.190	-4.317	-5.103	0.024
4	B	8	THR	0	0.004	-0.001	3.425	-0.373	0.067	0.014	-0.266	-0.188	-0.002
5	B	9	PHE	0	0.022	0.012	4.483	-1.022	-0.913	-0.001	-0.005	-0.103	0.000
6	B	10	ILE	0	0.010	0.002	5.980	-2.848	-2.848	0.000	0.000	0.000	0.000
7	B	11	PRO	0	-0.021	0.006	9.798	0.378	0.378	0.000	0.000	0.000	0.000
8	B	12	LEU	0	0.014	0.001	12.019	-1.331	-1.331	0.000	0.000	0.000	0.000
9	B	13	HIS	0	-0.034	-0.026	14.733	-0.419	-0.419	0.000	0.000	0.000	0.000
10	B	14	ILE	0	0.010	0.006	17.879	0.066	0.066	0.000	0.000	0.000	0.000
11	B	15	ASP	-1	-0.805	-0.872	19.877	11.353	11.353	0.000	0.000	0.000	0.000
12	B	16	PRO	0	0.009	-0.008	23.716	-0.112	-0.112	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.918	0.966	25.363	-11.128	-11.128	0.000	0.000	0.000	0.000
14	B	18	SER	0	-0.055	-0.056	26.666	-0.061	-0.061	0.000	0.000	0.000	0.000
15	B	19	LYS	1	0.818	0.909	23.299	-11.558	-11.558	0.000	0.000	0.000	0.000
16	B	20	ALA	0	0.017	0.029	22.163	0.521	0.521	0.000	0.000	0.000	0.000
17	B	21	ILE	0	0.039	0.008	16.366	0.173	0.173	0.000	0.000	0.000	0.000
18	B	22	SER	0	-0.006	-0.003	18.948	-0.883	-0.883	0.000	0.000	0.000	0.000
19	B	23	ALA	0	0.047	0.019	16.939	0.972	0.972	0.000	0.000	0.000	0.000
20	B	24	ALA	0	0.010	0.024	15.444	-0.637	-0.637	0.000	0.000	0.000	0.000
21	B	25	PRO	0	-0.002	-0.017	17.403	-0.181	-0.181	0.000	0.000	0.000	0.000
22	B	26	ASN	0	-0.020	-0.011	18.270	0.360	0.360	0.000	0.000	0.000	0.000
23	B	27	ALA	0	0.020	0.025	13.949	0.357	0.357	0.000	0.000	0.000	0.000
24	B	28	LEU	0	0.039	0.013	12.559	1.106	1.106	0.000	0.000	0.000	0.000
25	B	29	GLY	0	-0.026	-0.008	14.409	-0.146	-0.146	0.000	0.000	0.000	0.000
26	B	30	THR	0	0.002	0.011	16.992	-0.915	-0.915	0.000	0.000	0.000	0.000
27	B	31	PRO	0	0.009	0.002	19.217	0.275	0.275	0.000	0.000	0.000	0.000
28	B	32	SER	0	0.003	-0.002	21.556	0.059	0.059	0.000	0.000	0.000	0.000
29	B	33	ALA	0	0.068	0.027	16.309	0.029	0.029	0.000	0.000	0.000	0.000
30	B	34	ASN	0	0.014	-0.004	17.638	1.029	1.029	0.000	0.000	0.000	0.000
31	B	35	LYS	1	0.949	0.983	19.051	-11.882	-11.882	0.000	0.000	0.000	0.000
32	B	36	ALA	0	-0.025	-0.009	19.044	-0.327	-0.327	0.000	0.000	0.000	0.000
33	B	37	LEU	0	0.059	0.038	14.907	-0.043	-0.043	0.000	0.000	0.000	0.000
34	B	38	GLU	-1	-0.904	-0.955	18.243	13.256	13.256	0.000	0.000	0.000	0.000
35	B	39	THR	0	-0.084	-0.066	21.434	-0.524	-0.524	0.000	0.000	0.000	0.000
36	B	40	GLU	-1	-0.909	-0.943	17.015	15.559	15.559	0.000	0.000	0.000	0.000
37	B	41	LEU	0	0.015	0.002	16.315	0.077	0.077	0.000	0.000	0.000	0.000
38	B	42	ALA	0	-0.029	-0.010	20.032	-0.350	-0.350	0.000	0.000	0.000	0.000
39	B	43	ALA	0	0.007	0.003	22.205	-0.421	-0.421	0.000	0.000	0.000	0.000
40	B	44	LEU	0	0.037	0.022	16.921	-0.337	-0.337	0.000	0.000	0.000	0.000
41	B	45	ASN	0	0.036	0.008	21.076	0.032	0.032	0.000	0.000	0.000	0.000
42	B	46	ALA	0	-0.077	-0.023	23.344	-0.532	-0.532	0.000	0.000	0.000	0.000
43	B	47	LEU	0	0.049	0.028	21.513	-0.434	-0.434	0.000	0.000	0.000	0.000
44	B	48	HIS	0	0.025	0.012	21.483	-0.023	-0.023	0.000	0.000	0.000	0.000
45	B	49	ARG	1	0.889	0.920	24.301	-11.647	-11.647	0.000	0.000	0.000	0.000
46	B	50	ALA	0	0.017	0.028	27.727	-0.400	-0.400	0.000	0.000	0.000	0.000
47	B	51	LEU	0	0.012	-0.005	23.700	-0.332	-0.332	0.000	0.000	0.000	0.000
48	B	52	HIS	0	-0.035	-0.014	27.691	-0.069	-0.069	0.000	0.000	0.000	0.000
49	B	53	THR	0	-0.043	-0.044	29.292	-0.385	-0.385	0.000	0.000	0.000	0.000
50	B	54	GLN	0	-0.049	-0.029	31.717	-0.377	-0.377	0.000	0.000	0.000	0.000
51	B	55	ILE	0	-0.025	0.011	28.599	-0.098	-0.098	0.000	0.000	0.000	0.000
52	B	56	GLU	-1	-0.900	-0.935	32.086	8.348	8.348	0.000	0.000	0.000	0.000
53	B	57	GLY	0	-0.006	0.007	33.555	-0.222	-0.222	0.000	0.000	0.000	0.000
54	B	58	PRO	0	0.002	-0.014	32.390	0.196	0.196	0.000	0.000	0.000	0.000
55	B	59	ILE	0	0.004	0.004	26.901	0.256	0.256	0.000	0.000	0.000	0.000
56	B	60	PRO	0	-0.001	0.013	24.929	-0.136	-0.136	0.000	0.000	0.000	0.000
57	B	61	VAL	0	-0.013	-0.021	23.251	0.563	0.563	0.000	0.000	0.000	0.000
58	B	62	PRO	0	0.017	0.002	25.119	-0.421	-0.421	0.000	0.000	0.000	0.000
59	B	63	PRO	0	0.004	0.021	27.915	0.189	0.189	0.000	0.000	0.000	0.000
60	B	64	PRO	0	0.012	0.000	30.118	0.128	0.128	0.000	0.000	0.000	0.000
61	B	65	PRO	0	0.024	-0.003	29.878	-0.330	-0.330	0.000	0.000	0.000	0.000
62	B	66	VAL	0	0.008	0.003	32.921	-0.262	-0.262	0.000	0.000	0.000	0.000
63	B	67	PRO	0	-0.038	-0.004	34.813	-0.283	-0.283	0.000	0.000	0.000	0.000
64	B	68	VAL	0	0.013	0.009	37.177	0.071	0.071	0.000	0.000	0.000	0.000
65	B	69	ASN	0	0.007	-0.012	38.115	-0.466	-0.466	0.000	0.000	0.000	0.000
66	B	70	PRO	0	0.033	0.013	40.121	-0.028	-0.028	0.000	0.000	0.000	0.000
67	B	71	LYS	1	0.970	0.983	42.821	-7.565	-7.565	0.000	0.000	0.000	0.000
68	B	72	ARG	1	0.877	0.934	37.966	-8.396	-8.396	0.000	0.000	0.000	0.000
69	B	73	SER	0	0.061	0.006	43.264	-0.063	-0.063	0.000	0.000	0.000	0.000
70	B	74	ALA	0	-0.013	0.011	45.073	-0.176	-0.176	0.000	0.000	0.000	0.000
71	B	75	ASN	0	-0.005	-0.002	46.365	-0.291	-0.291	0.000	0.000	0.000	0.000
72	B	76	ILE	0	0.051	0.038	42.927	-0.150	-0.150	0.000	0.000	0.000	0.000
73	B	77	ASN	0	-0.004	-0.010	47.531	-0.241	-0.241	0.000	0.000	0.000	0.000
74	B	78	LYS	1	0.904	0.954	50.528	-6.443	-6.443	0.000	0.000	0.000	0.000
75	B	79	LEU	0	0.019	0.005	48.967	-0.134	-0.134	0.000	0.000	0.000	0.000
76	B	80	ARG	1	0.867	0.933	50.130	-6.264	-6.264	0.000	0.000	0.000	0.000
77	B	81	GLU	-1	-0.787	-0.869	52.597	5.463	5.463	0.000	0.000	0.000	0.000
78	B	82	SER	0	0.021	0.015	55.345	-0.130	-0.130	0.000	0.000	0.000	0.000
79	B	83	GLY	0	-0.005	-0.008	55.244	-0.094	-0.094	0.000	0.000	0.000	0.000
80	B	84	ASN	0	0.010	-0.001	55.741	-0.053	-0.053	0.000	0.000	0.000	0.000
81	B	85	ALA	0	-0.085	-0.014	58.390	-0.114	-0.114	0.000	0.000	0.000	0.000
82	B	86	GLU	-1	-0.760	-0.880	59.215	5.101	5.101	0.000	0.000	0.000	0.000
83	B	87	TYR	0	-0.011	-0.002	59.003	-0.043	-0.043	0.000	0.000	0.000	0.000
84	B	88	ARG	1	0.822	0.874	59.891	-5.408	-5.408	0.000	0.000	0.000	0.000
85	B	89	LYS	1	0.789	0.880	63.602	-5.156	-5.156	0.000	0.000	0.000	0.000
86	B	90	GLN	0	-0.009	0.005	64.640	-0.075	-0.075	0.000	0.000	0.000	0.000
87	B	91	ARG	1	0.891	0.937	60.875	-5.203	-5.203	0.000	0.000	0.000	0.000
88	B	92	TYR	0	0.049	-0.007	59.938	0.121	0.121	0.000	0.000	0.000	0.000
89	B	93	GLY	0	0.029	0.019	58.312	0.105	0.105	0.000	0.000	0.000	0.000
90	B	94	ASP	-1	-0.808	-0.878	57.164	5.467	5.467	0.000	0.000	0.000	0.000
91	B	95	ALA	0	0.015	0.015	56.321	0.102	0.102	0.000	0.000	0.000	0.000
92	B	96	ILE	0	0.030	0.023	53.018	0.139	0.139	0.000	0.000	0.000	0.000
93	B	97	LYS	1	0.871	0.947	52.307	-5.454	-5.454	0.000	0.000	0.000	0.000
94	B	98	LEU	0	-0.005	0.007	51.349	0.153	0.153	0.000	0.000	0.000	0.000
95	B	99	TYR	0	0.014	-0.028	50.943	0.112	0.112	0.000	0.000	0.000	0.000
96	B	100	THR	0	-0.016	-0.012	47.381	0.170	0.170	0.000	0.000	0.000	0.000
97	B	101	LEU	0	0.007	0.010	46.704	0.168	0.168	0.000	0.000	0.000	0.000
98	B	102	GLY	0	0.012	0.005	46.254	0.150	0.150	0.000	0.000	0.000	0.000
99	B	103	LEU	0	0.001	-0.004	44.485	0.169	0.169	0.000	0.000	0.000	0.000
100	B	104	GLN	0	0.005	0.007	42.325	0.108	0.108	0.000	0.000	0.000	0.000
101	B	105	MET	0	-0.035	0.004	41.324	0.189	0.189	0.000	0.000	0.000	0.000
102	B	106	ALA	0	0.020	0.017	41.651	0.126	0.126	0.000	0.000	0.000	0.000
103	B	107	LEU	0	0.003	-0.011	38.641	0.212	0.212	0.000	0.000	0.000	0.000
104	B	108	THR	0	-0.057	-0.030	36.724	0.217	0.217	0.000	0.000	0.000	0.000
105	B	109	ARG	1	0.736	0.828	36.102	-8.068	-8.068	0.000	0.000	0.000	0.000
106	B	110	PRO	0	0.022	0.015	32.121	0.143	0.143	0.000	0.000	0.000	0.000
107	B	111	ALA	0	0.012	0.004	29.034	-0.060	-0.060	0.000	0.000	0.000	0.000
108	B	112	TRP	0	0.019	0.014	27.688	0.369	0.369	0.000	0.000	0.000	0.000
109	B	113	GLU	-1	-0.860	-0.924	29.864	8.671	8.671	0.000	0.000	0.000	0.000
110	B	114	PRO	0	-0.001	-0.014	33.276	0.105	0.105	0.000	0.000	0.000	0.000
111	B	115	ALA	0	0.071	0.035	33.120	-0.276	-0.276	0.000	0.000	0.000	0.000
112	B	116	GLY	0	-0.007	-0.004	35.141	-0.189	-0.189	0.000	0.000	0.000	0.000
113	B	117	LEU	0	0.010	0.014	38.055	-0.226	-0.226	0.000	0.000	0.000	0.000
114	B	118	VAL	0	0.017	0.015	36.477	-0.217	-0.217	0.000	0.000	0.000	0.000
115	B	119	ARG	1	0.813	0.886	36.721	-8.451	-8.451	0.000	0.000	0.000	0.000
116	B	120	ASP	-1	-0.795	-0.891	40.760	6.923	6.923	0.000	0.000	0.000	0.000
117	B	121	GLU	-1	-0.785	-0.861	42.113	7.340	7.340	0.000	0.000	0.000	0.000
118	B	122	ILE	0	-0.012	-0.016	40.513	-0.195	-0.195	0.000	0.000	0.000	0.000
119	B	123	HIS	0	-0.020	-0.006	44.490	-0.261	-0.261	0.000	0.000	0.000	0.000
120	B	124	GLN	0	0.053	0.047	46.331	-0.264	-0.264	0.000	0.000	0.000	0.000
121	B	125	LEU	0	-0.011	-0.005	46.325	-0.170	-0.170	0.000	0.000	0.000	0.000
122	B	126	TYR	0	0.029	0.012	43.161	-0.072	-0.072	0.000	0.000	0.000	0.000
123	B	127	SER	0	0.006	0.013	48.882	-0.186	-0.186	0.000	0.000	0.000	0.000
124	B	128	ASN	0	-0.042	-0.023	51.726	-0.173	-0.173	0.000	0.000	0.000	0.000
125	B	129	ARG	1	0.773	0.844	47.940	-6.639	-6.639	0.000	0.000	0.000	0.000
126	B	130	ALA	0	0.038	0.019	52.093	-0.095	-0.095	0.000	0.000	0.000	0.000
127	B	131	GLN	0	0.022	0.016	53.793	-0.077	-0.077	0.000	0.000	0.000	0.000
128	B	132	ALA	0	0.000	-0.012	56.176	-0.117	-0.117	0.000	0.000	0.000	0.000
129	B	133	TYR	0	-0.001	-0.006	51.759	-0.051	-0.051	0.000	0.000	0.000	0.000
130	B	134	MET	0	-0.017	0.000	56.643	-0.101	-0.101	0.000	0.000	0.000	0.000
131	B	135	GLN	0	-0.044	-0.004	59.359	-0.158	-0.158	0.000	0.000	0.000	0.000
132	B	136	LEU	0	-0.044	-0.013	58.754	-0.097	-0.097	0.000	0.000	0.000	0.000
133	B	137	GLY	0	0.019	0.020	61.845	-0.026	-0.026	0.000	0.000	0.000	0.000
134	B	138	GLN	0	-0.075	-0.043	56.215	-0.039	-0.039	0.000	0.000	0.000	0.000
135	B	139	TRP	0	0.073	-0.001	56.341	0.140	0.140	0.000	0.000	0.000	0.000
136	B	140	PRO	0	0.015	0.002	53.669	0.080	0.080	0.000	0.000	0.000	0.000
137	B	141	GLU	-1	-0.808	-0.899	51.481	5.938	5.938	0.000	0.000	0.000	0.000
138	B	142	ALA	0	-0.013	-0.003	51.501	0.117	0.117	0.000	0.000	0.000	0.000
139	B	143	ALA	0	0.016	0.004	52.554	0.068	0.068	0.000	0.000	0.000	0.000
140	B	144	ALA	0	0.040	0.034	47.699	0.115	0.115	0.000	0.000	0.000	0.000
141	B	145	ASP	-1	-0.752	-0.843	47.599	6.656	6.656	0.000	0.000	0.000	0.000
142	B	146	ALA	0	-0.020	-0.020	48.523	0.096	0.096	0.000	0.000	0.000	0.000
143	B	147	GLU	-1	-0.827	-0.894	45.470	6.849	6.849	0.000	0.000	0.000	0.000
144	B	148	CYS	0	-0.049	-0.022	44.241	0.188	0.188	0.000	0.000	0.000	0.000
145	B	149	SER	0	-0.067	-0.056	44.487	0.113	0.113	0.000	0.000	0.000	0.000
146	B	150	VAL	0	0.013	0.008	46.231	0.083	0.083	0.000	0.000	0.000	0.000
147	B	151	GLU	-1	-0.806	-0.870	39.540	8.080	8.080	0.000	0.000	0.000	0.000
148	B	152	ALA	0	-0.058	-0.011	41.353	0.169	0.169	0.000	0.000	0.000	0.000
149	B	153	LYS	1	0.833	0.901	41.961	-6.804	-6.804	0.000	0.000	0.000	0.000
150	B	154	ARG	1	0.925	0.946	39.913	-7.848	-7.848	0.000	0.000	0.000	0.000
151	B	155	GLN	0	0.036	0.026	45.105	-0.191	-0.191	0.000	0.000	0.000	0.000
152	B	156	GLY	0	0.014	0.007	47.906	0.065	0.065	0.000	0.000	0.000	0.000
153	B	157	ASN	0	-0.054	-0.040	47.910	-0.191	-0.191	0.000	0.000	0.000	0.000
154	B	158	ALA	0	0.074	0.040	51.061	0.009	0.009	0.000	0.000	0.000	0.000
155	B	159	LYS	1	0.842	0.909	54.112	-5.443	-5.443	0.000	0.000	0.000	0.000
156	B	160	ALA	0	-0.018	-0.002	50.525	-0.063	-0.063	0.000	0.000	0.000	0.000
157	B	161	TRP	0	0.045	0.020	47.791	-0.017	-0.017	0.000	0.000	0.000	0.000
158	B	162	TYR	0	0.050	0.023	53.165	-0.044	-0.044	0.000	0.000	0.000	0.000
159	B	163	ARG	1	0.837	0.902	54.010	-5.878	-5.878	0.000	0.000	0.000	0.000
160	B	164	ARG	1	0.831	0.899	48.257	-6.569	-6.569	0.000	0.000	0.000	0.000
161	B	165	GLY	0	0.048	0.023	54.341	-0.035	-0.035	0.000	0.000	0.000	0.000
162	B	166	LYS	1	0.887	0.929	56.716	-5.107	-5.107	0.000	0.000	0.000	0.000
163	B	167	CYS	0	-0.052	-0.025	55.758	-0.066	-0.066	0.000	0.000	0.000	0.000
164	B	168	LEU	0	-0.013	-0.005	52.971	-0.040	-0.040	0.000	0.000	0.000	0.000
165	B	169	MET	0	0.000	0.019	57.028	-0.073	-0.073	0.000	0.000	0.000	0.000
166	B	170	GLU	-1	-0.820	-0.880	60.526	4.864	4.864	0.000	0.000	0.000	0.000
167	B	171	MET	0	-0.115	-0.031	54.678	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	172	ARG	1	0.855	0.907	59.352	-4.933	-4.933	0.000	0.000	0.000	0.000
169	B	173	ARG	1	0.828	0.889	50.994	-6.061	-6.061	0.000	0.000	0.000	0.000
170	B	174	LEU	0	0.029	-0.001	57.633	0.078	0.078	0.000	0.000	0.000	0.000
171	B	175	GLN	0	-0.006	-0.014	56.984	-0.088	-0.088	0.000	0.000	0.000	0.000
172	B	176	GLU	-1	-0.749	-0.832	52.090	6.111	6.111	0.000	0.000	0.000	0.000
173	B	177	ALA	0	-0.009	-0.006	54.548	0.080	0.080	0.000	0.000	0.000	0.000
174	B	178	ARG	1	0.909	0.944	56.894	-5.341	-5.341	0.000	0.000	0.000	0.000
175	B	179	GLU	-1	-0.906	-0.953	53.144	5.958	5.958	0.000	0.000	0.000	0.000
176	B	180	TRP	0	-0.059	-0.028	48.039	0.139	0.139	0.000	0.000	0.000	0.000
177	B	181	VAL	0	-0.006	-0.016	53.108	0.069	0.069	0.000	0.000	0.000	0.000
178	B	182	ALA	0	-0.023	0.001	55.422	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	183	ARG	1	0.832	0.888	47.483	-6.448	-6.448	0.000	0.000	0.000	0.000
180	B	184	GLY	0	-0.024	-0.039	51.201	0.094	0.094	0.000	0.000	0.000	0.000
181	B	185	LEU	0	-0.043	-0.021	52.726	-0.038	-0.038	0.000	0.000	0.000	0.000
182	B	186	GLU	-1	-0.832	-0.870	49.759	6.392	6.392	0.000	0.000	0.000	0.000
183	B	187	PHE	0	-0.081	-0.043	45.004	0.148	0.148	0.000	0.000	0.000	0.000
184	B	188	GLU	-1	-0.893	-0.931	50.032	5.891	5.891	0.000	0.000	0.000	0.000
185	B	189	GLY	0	-0.017	-0.038	51.521	0.142	0.142	0.000	0.000	0.000	0.000
186	B	190	GLU	-1	-0.866	-0.922	54.233	5.196	5.196	0.000	0.000	0.000	0.000
187	B	191	GLU	-1	-0.851	-0.917	57.829	5.442	5.442	0.000	0.000	0.000	0.000
188	B	192	LYS	1	0.879	0.921	59.172	-5.111	-5.111	0.000	0.000	0.000	0.000
189	B	193	GLU	-1	-0.802	-0.892	59.994	5.298	5.298	0.000	0.000	0.000	0.000
190	B	194	LEU	0	0.012	0.004	55.146	-0.029	-0.029	0.000	0.000	0.000	0.000
191	B	195	ALA	0	0.039	0.021	59.655	-0.016	-0.016	0.000	0.000	0.000	0.000
192	B	196	GLU	-1	-0.938	-0.963	62.305	4.679	4.679	0.000	0.000	0.000	0.000
193	B	197	LEU	0	-0.036	-0.017	58.799	-0.042	-0.042	0.000	0.000	0.000	0.000
194	B	198	LEU	0	-0.015	-0.005	59.218	-0.012	-0.012	0.000	0.000	0.000	0.000
195	B	199	LYS	1	0.925	0.969	61.982	-4.749	-4.749	0.000	0.000	0.000	0.000
196	B	200	GLU	-1	-0.877	-0.901	65.107	4.827	4.827	0.000	0.000	0.000	0.000
197	B	201	ILE	0	-0.038	-0.025	59.663	-0.021	-0.021	0.000	0.000	0.000	0.000
198	B	202	ASP	-1	-0.802	-0.910	63.015	5.050	5.050	0.000	0.000	0.000	0.000
199	B	203	SER	0	-0.030	-0.030	64.719	-0.071	-0.071	0.000	0.000	0.000	0.000
200	B	204	LYS	1	0.832	0.904	65.591	-4.937	-4.937	0.000	0.000	0.000	0.000
201	B	205	LEU	0	-0.005	-0.011	61.433	-0.035	-0.035	0.000	0.000	0.000	0.000
202	B	206	ALA	0	-0.009	0.003	66.113	-0.034	-0.034	0.000	0.000	0.000	0.000
203	B	207	ALA	0	0.018	0.008	68.940	-0.055	-0.055	0.000	0.000	0.000	0.000
204	B	208	GLU	-1	-0.877	-0.914	66.091	4.824	4.824	0.000	0.000	0.000	0.000
205	B	209	LYS	1	0.811	0.875	65.029	-4.885	-4.885	0.000	0.000	0.000	0.000
206	B	210	ALA	0	0.028	0.017	69.364	-0.033	-0.033	0.000	0.000	0.000	0.000
207	B	211	SER	0	-0.064	-0.035	72.517	-0.086	-0.086	0.000	0.000	0.000	0.000
208	B	212	ARG	1	0.737	0.857	66.153	-4.711	-4.711	0.000	0.000	0.000	0.000
209	B	213	ASP	-1	-0.832	-0.881	70.968	4.505	4.505	0.000	0.000	0.000	0.000

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