FMO DATABASE

FMODB ID: 4J6JN

Calculation Name: 4OPA-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OPA

Chain ID: B

ChEMBL ID:

UniProt ID: Q20NS3

Base Structure: X-ray

Registration Date: 2023-09-22

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1981914.695233
FMO2-HF: Nuclear repulsion	1903062.22958
FMO2-HF: Total energy	-78852.465654
FMO2-MP2: Total energy	-79079.936153

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:2:ASP)

Summations of interaction energy for fragment #1(B:2: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.
14.937	18.988	3.737	-3.608	-4.179	0.018

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.837 / q_NPA : -0.933

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	4	ASN	0	0.047	0.023	3.676	-15.813	-11.772	0.055	-2.205	-1.891	0.017
4	B	5	THR	0	-0.062	-0.021	1.860	-9.743	-10.066	3.683	-1.348	-2.011	0.001
5	B	6	VAL	0	0.054	0.018	4.628	-6.237	-5.904	-0.001	-0.055	-0.277	0.000
6	B	7	SER	0	-0.056	-0.030	6.663	-4.936	-4.936	0.000	0.000	0.000	0.000
7	B	8	SER	0	-0.025	-0.042	7.393	-4.178	-4.178	0.000	0.000	0.000	0.000
8	B	9	PHE	0	-0.024	-0.012	8.638	-2.447	-2.447	0.000	0.000	0.000	0.000
9	B	10	GLN	0	0.050	0.030	10.013	-3.379	-3.379	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.055	0.028	12.271	-1.803	-1.803	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.799	-0.859	12.970	18.669	18.669	0.000	0.000	0.000	0.000
12	B	13	CYS	0	-0.074	-0.029	14.167	-1.424	-1.424	0.000	0.000	0.000	0.000
13	B	14	PHE	0	0.029	0.010	16.756	-1.373	-1.373	0.000	0.000	0.000	0.000
14	B	15	LEU	0	0.014	-0.008	16.972	-1.118	-1.118	0.000	0.000	0.000	0.000
15	B	16	TRP	0	-0.068	-0.044	19.071	-1.010	-1.010	0.000	0.000	0.000	0.000
16	B	17	HIS	0	0.038	0.013	20.915	-0.872	-0.872	0.000	0.000	0.000	0.000
17	B	18	VAL	0	-0.050	-0.014	22.752	-0.732	-0.732	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.831	0.897	20.303	-13.921	-13.921	0.000	0.000	0.000	0.000
19	B	20	LYS	1	0.773	0.871	25.041	-11.118	-11.118	0.000	0.000	0.000	0.000
20	B	21	ARG	1	0.984	0.990	25.859	-11.972	-11.972	0.000	0.000	0.000	0.000
21	B	22	PHE	0	-0.002	-0.002	28.482	-0.367	-0.367	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.017	-0.029	29.375	-0.341	-0.341	0.000	0.000	0.000	0.000
23	B	24	ASP	-1	-0.807	-0.877	30.687	9.921	9.921	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.096	-0.035	32.963	-0.203	-0.203	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.968	-0.978	34.712	7.774	7.774	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.030	-0.012	33.542	-0.184	-0.184	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.056	-0.014	31.757	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	29	ASP	-1	-0.832	-0.924	31.987	9.052	9.052	0.000	0.000	0.000	0.000
29	B	30	ALA	0	0.034	-0.001	32.258	0.247	0.247	0.000	0.000	0.000	0.000
30	B	31	PRO	0	0.053	0.029	30.035	0.288	0.288	0.000	0.000	0.000	0.000
31	B	32	PHE	0	-0.006	0.003	26.962	0.503	0.503	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.045	0.025	27.323	0.486	0.486	0.000	0.000	0.000	0.000
33	B	34	ASP	-1	-0.943	-0.964	27.952	9.921	9.921	0.000	0.000	0.000	0.000
34	B	35	ARG	1	0.940	0.954	23.916	-10.318	-10.318	0.000	0.000	0.000	0.000
35	B	36	LEU	0	-0.025	-0.004	23.406	0.562	0.562	0.000	0.000	0.000	0.000
36	B	37	ARG	1	0.937	0.959	23.719	-9.558	-9.558	0.000	0.000	0.000	0.000
37	B	38	ALA	0	-0.005	0.001	22.952	0.324	0.324	0.000	0.000	0.000	0.000
38	B	39	ASP	-1	-0.748	-0.866	19.381	14.457	14.457	0.000	0.000	0.000	0.000
39	B	40	GLN	0	0.013	0.031	18.931	0.781	0.781	0.000	0.000	0.000	0.000
40	B	41	ALA	0	-0.031	-0.020	20.112	0.521	0.521	0.000	0.000	0.000	0.000
41	B	42	SER	0	0.001	0.000	16.572	0.762	0.762	0.000	0.000	0.000	0.000
42	B	43	LEU	0	-0.008	-0.005	14.471	1.070	1.070	0.000	0.000	0.000	0.000
43	B	44	ARG	1	0.897	0.935	15.752	-12.160	-12.160	0.000	0.000	0.000	0.000
44	B	45	GLY	0	0.013	0.025	16.349	0.315	0.315	0.000	0.000	0.000	0.000
45	B	46	ARG	1	0.830	0.887	9.948	-21.507	-21.507	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.036	0.022	11.304	2.007	2.007	0.000	0.000	0.000	0.000
47	B	48	SER	0	-0.032	-0.016	13.488	-0.124	-0.124	0.000	0.000	0.000	0.000
48	B	49	THR	0	-0.074	-0.042	10.428	-0.109	-0.109	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.045	-0.005	6.073	1.095	1.095	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.008	0.027	9.255	1.704	1.704	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.057	-0.047	8.761	1.060	1.060	0.000	0.000	0.000	0.000
52	B	53	ASP	-1	-0.881	-0.936	13.014	15.421	15.421	0.000	0.000	0.000	0.000
53	B	54	ILE	0	0.054	0.021	16.111	0.606	0.606	0.000	0.000	0.000	0.000
54	B	55	GLU	-1	-0.897	-0.930	17.623	14.490	14.490	0.000	0.000	0.000	0.000
55	B	56	THR	0	0.001	-0.006	16.219	0.357	0.357	0.000	0.000	0.000	0.000
56	B	57	ALA	0	0.028	0.012	13.867	0.476	0.476	0.000	0.000	0.000	0.000
57	B	58	THR	0	-0.034	-0.035	15.361	0.191	0.191	0.000	0.000	0.000	0.000
58	B	59	ARG	1	0.837	0.898	18.276	-14.651	-14.651	0.000	0.000	0.000	0.000
59	B	60	ALA	0	-0.028	-0.019	13.725	-0.322	-0.322	0.000	0.000	0.000	0.000
60	B	61	GLY	0	0.044	0.009	15.430	0.248	0.248	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.859	0.935	16.173	-14.146	-14.146	0.000	0.000	0.000	0.000
62	B	63	GLN	0	0.024	0.009	15.750	-1.275	-1.275	0.000	0.000	0.000	0.000
63	B	64	ILE	0	-0.037	-0.010	12.557	-0.117	-0.117	0.000	0.000	0.000	0.000
64	B	65	VAL	0	0.014	0.000	16.817	-0.248	-0.248	0.000	0.000	0.000	0.000
65	B	66	GLU	-1	-0.875	-0.931	19.548	13.134	13.134	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.938	0.965	16.869	-18.619	-18.619	0.000	0.000	0.000	0.000
67	B	68	ILE	0	0.007	0.009	17.224	-0.397	-0.397	0.000	0.000	0.000	0.000
68	B	69	LEU	0	-0.020	-0.016	20.916	-0.511	-0.511	0.000	0.000	0.000	0.000
69	B	70	GLU	-1	-0.800	-0.890	23.929	11.076	11.076	0.000	0.000	0.000	0.000
70	B	71	GLU	-1	-1.007	-1.019	20.246	15.782	15.782	0.000	0.000	0.000	0.000
71	B	72	GLU	-1	-0.928	-0.944	24.195	12.590	12.590	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.040	-0.016	25.887	-0.538	-0.538	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.911	-0.971	28.338	9.972	9.972	0.000	0.000	0.000	0.000
74	B	75	GLU	-1	-0.798	-0.904	30.728	9.982	9.982	0.000	0.000	0.000	0.000
75	B	76	ALA	0	-0.072	-0.025	32.586	0.012	0.012	0.000	0.000	0.000	0.000
76	B	77	LEU	0	-0.054	-0.029	27.404	-0.038	-0.038	0.000	0.000	0.000	0.000
77	B	78	LYS	1	0.789	0.913	28.039	-10.379	-10.379	0.000	0.000	0.000	0.000
78	B	79	MET	0	-0.098	-0.059	27.544	-0.350	-0.350	0.000	0.000	0.000	0.000
79	B	80	PRO	0	0.036	0.028	27.621	0.372	0.372	0.000	0.000	0.000	0.000
80	B	81	ALA	0	-0.018	-0.010	25.194	-0.146	-0.146	0.000	0.000	0.000	0.000
81	B	82	SER	0	-0.069	-0.031	27.183	0.019	0.019	0.000	0.000	0.000	0.000
82	B	83	ARG	1	0.772	0.860	29.314	-11.035	-11.035	0.000	0.000	0.000	0.000
83	B	84	TYR	0	0.033	0.004	31.726	0.053	0.053	0.000	0.000	0.000	0.000
84	B	85	LEU	0	-0.023	0.002	31.516	-0.117	-0.117	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.023	-0.026	35.700	-0.076	-0.076	0.000	0.000	0.000	0.000
86	B	87	ASP	-1	-0.701	-0.786	37.844	8.645	8.645	0.000	0.000	0.000	0.000
87	B	88	MET	0	-0.103	-0.036	40.411	-0.282	-0.282	0.000	0.000	0.000	0.000
88	B	89	THR	0	-0.006	-0.030	43.609	0.001	0.001	0.000	0.000	0.000	0.000
89	B	90	LEU	0	0.036	0.001	46.166	0.063	0.063	0.000	0.000	0.000	0.000
90	B	91	GLU	-1	-0.787	-0.847	47.786	6.259	6.259	0.000	0.000	0.000	0.000
91	B	92	GLU	-1	-0.726	-0.820	46.719	7.038	7.038	0.000	0.000	0.000	0.000
92	B	93	MET	0	-0.039	-0.021	42.008	0.067	0.067	0.000	0.000	0.000	0.000
93	B	94	SER	0	-0.083	-0.054	46.132	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	95	ARG	1	0.770	0.867	49.327	-6.418	-6.418	0.000	0.000	0.000	0.000
95	B	96	ASP	-1	-0.896	-0.930	50.496	6.209	6.209	0.000	0.000	0.000	0.000
96	B	97	TRP	0	-0.067	-0.057	46.938	-0.065	-0.065	0.000	0.000	0.000	0.000
97	B	98	PHE	0	-0.016	-0.021	52.513	0.008	0.008	0.000	0.000	0.000	0.000
98	B	99	MET	0	-0.052	0.004	49.546	0.077	0.077	0.000	0.000	0.000	0.000
99	B	100	LEU	0	0.001	-0.006	53.176	-0.097	-0.097	0.000	0.000	0.000	0.000
100	B	101	MET	0	-0.070	-0.040	54.000	-0.097	-0.097	0.000	0.000	0.000	0.000
101	B	102	PRO	0	0.000	-0.009	51.251	0.146	0.146	0.000	0.000	0.000	0.000
102	B	103	LYS	1	0.884	0.942	45.449	-7.121	-7.121	0.000	0.000	0.000	0.000
103	B	104	GLN	0	0.007	-0.009	45.264	0.148	0.148	0.000	0.000	0.000	0.000
104	B	105	LYS	1	0.944	0.977	37.788	-8.502	-8.502	0.000	0.000	0.000	0.000
105	B	106	VAL	0	-0.003	0.012	39.577	0.079	0.079	0.000	0.000	0.000	0.000
106	B	107	ALA	0	-0.057	-0.038	35.758	0.010	0.010	0.000	0.000	0.000	0.000
107	B	108	GLY	0	0.033	0.020	34.673	0.176	0.176	0.000	0.000	0.000	0.000
108	B	109	SER	0	0.014	-0.010	34.620	0.098	0.098	0.000	0.000	0.000	0.000
109	B	110	LEU	0	0.044	0.028	33.329	-0.020	-0.020	0.000	0.000	0.000	0.000
110	B	111	CYS	0	-0.050	-0.022	37.705	-0.158	-0.158	0.000	0.000	0.000	0.000
111	B	112	ILE	0	0.003	0.003	37.195	0.057	0.057	0.000	0.000	0.000	0.000
112	B	113	ARG	1	0.860	0.898	41.373	-7.274	-7.274	0.000	0.000	0.000	0.000
113	B	114	MET	0	0.030	0.038	42.724	0.112	0.112	0.000	0.000	0.000	0.000
114	B	115	ASP	-1	-0.741	-0.866	46.663	6.059	6.059	0.000	0.000	0.000	0.000
115	B	116	GLN	0	-0.018	-0.019	48.701	0.194	0.194	0.000	0.000	0.000	0.000
116	B	117	ALA	0	-0.019	-0.007	51.258	-0.035	-0.035	0.000	0.000	0.000	0.000
117	B	118	ILE	0	-0.051	-0.008	50.176	-0.095	-0.095	0.000	0.000	0.000	0.000
118	B	119	MET	0	0.063	0.035	50.813	0.066	0.066	0.000	0.000	0.000	0.000
119	B	120	ASP	-1	-0.910	-0.926	51.115	6.032	6.032	0.000	0.000	0.000	0.000
120	B	121	LYS	1	0.850	0.911	50.217	-6.185	-6.185	0.000	0.000	0.000	0.000
121	B	122	ASN	0	-0.031	-0.020	47.319	0.284	0.284	0.000	0.000	0.000	0.000
122	B	123	ILE	0	-0.011	-0.019	43.946	-0.065	-0.065	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.088	-0.022	40.533	0.178	0.178	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.002	0.007	37.985	-0.124	-0.124	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.820	0.894	39.240	-7.139	-7.139	0.000	0.000	0.000	0.000
126	B	127	ALA	0	0.003	-0.029	36.441	-0.066	-0.066	0.000	0.000	0.000	0.000
127	B	128	ASN	0	0.001	0.019	37.788	0.088	0.088	0.000	0.000	0.000	0.000
128	B	129	PHE	0	0.004	-0.014	30.867	0.023	0.023	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.030	-0.011	31.346	-0.162	-0.162	0.000	0.000	0.000	0.000
130	B	131	VAL	0	-0.032	-0.017	27.125	0.187	0.187	0.000	0.000	0.000	0.000
131	B	132	ILE	0	0.032	0.003	24.382	-0.201	-0.201	0.000	0.000	0.000	0.000
132	B	133	PHE	0	0.053	0.027	20.469	0.619	0.619	0.000	0.000	0.000	0.000
133	B	134	ASP	-1	-0.827	-0.897	21.348	13.949	13.949	0.000	0.000	0.000	0.000
134	B	135	ARG	1	0.904	0.963	18.665	-15.758	-15.758	0.000	0.000	0.000	0.000
135	B	136	LEU	0	-0.003	0.012	24.162	-0.277	-0.277	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.824	-0.869	26.539	11.411	11.411	0.000	0.000	0.000	0.000
137	B	138	THR	0	-0.022	-0.007	28.218	-0.111	-0.111	0.000	0.000	0.000	0.000
138	B	139	LEU	0	-0.002	0.011	31.775	-0.172	-0.172	0.000	0.000	0.000	0.000
139	B	140	ILE	0	-0.067	-0.034	34.428	-0.107	-0.107	0.000	0.000	0.000	0.000
140	B	141	LEU	0	-0.030	-0.028	38.014	-0.179	-0.179	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.028	0.029	36.437	0.106	0.106	0.000	0.000	0.000	0.000
142	B	143	ARG	1	0.793	0.871	39.772	-7.093	-7.093	0.000	0.000	0.000	0.000
143	B	144	ALA	0	-0.003	0.006	42.461	0.134	0.134	0.000	0.000	0.000	0.000
144	B	145	PHE	0	-0.019	-0.027	44.081	-0.182	-0.182	0.000	0.000	0.000	0.000
145	B	146	THR	0	0.004	-0.028	46.779	0.118	0.118	0.000	0.000	0.000	0.000
146	B	147	GLU	-1	-0.883	-0.932	49.456	6.499	6.499	0.000	0.000	0.000	0.000
147	B	148	GLU	-1	-0.895	-0.919	50.674	6.090	6.090	0.000	0.000	0.000	0.000
148	B	149	GLY	0	-0.004	0.002	50.183	-0.079	-0.079	0.000	0.000	0.000	0.000
149	B	150	ALA	0	0.001	0.005	51.028	0.021	0.021	0.000	0.000	0.000	0.000
150	B	151	ILE	0	-0.022	-0.005	47.015	0.110	0.110	0.000	0.000	0.000	0.000
151	B	152	VAL	0	0.021	0.007	47.148	-0.121	-0.121	0.000	0.000	0.000	0.000
152	B	153	GLY	0	0.013	-0.007	44.890	0.022	0.022	0.000	0.000	0.000	0.000
153	B	154	GLU	-1	-0.805	-0.881	42.972	7.112	7.112	0.000	0.000	0.000	0.000
154	B	155	ILE	0	0.020	0.024	36.663	0.035	0.035	0.000	0.000	0.000	0.000
155	B	156	SER	0	0.008	-0.001	39.850	-0.034	-0.034	0.000	0.000	0.000	0.000
156	B	157	PRO	0	0.031	0.020	36.764	-0.024	-0.024	0.000	0.000	0.000	0.000
157	B	158	LEU	0	-0.074	-0.026	38.330	-0.267	-0.267	0.000	0.000	0.000	0.000
158	B	159	PRO	0	0.028	0.001	38.923	0.178	0.178	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.045	-0.012	40.333	0.109	0.109	0.000	0.000	0.000	0.000
160	B	161	LEU	0	-0.040	-0.015	37.324	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	162	PRO	0	0.026	0.011	32.781	0.052	0.052	0.000	0.000	0.000	0.000
162	B	163	GLY	0	0.037	0.035	31.528	-0.138	-0.138	0.000	0.000	0.000	0.000
163	B	164	HIS	0	0.013	0.016	31.013	0.170	0.170	0.000	0.000	0.000	0.000
164	B	165	THR	0	-0.008	-0.040	25.898	0.311	0.311	0.000	0.000	0.000	0.000
165	B	166	ASP	-1	-0.841	-0.952	24.241	12.933	12.933	0.000	0.000	0.000	0.000
166	B	167	GLU	-1	-0.848	-0.913	23.612	12.991	12.991	0.000	0.000	0.000	0.000
167	B	168	ASP	-1	-0.841	-0.885	26.835	10.632	10.632	0.000	0.000	0.000	0.000
168	B	169	VAL	0	-0.017	-0.010	29.855	-0.423	-0.423	0.000	0.000	0.000	0.000
169	B	170	LYS	1	0.865	0.942	24.802	-13.047	-13.047	0.000	0.000	0.000	0.000
170	B	171	ASN	0	-0.047	-0.036	27.874	-0.450	-0.450	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.023	-0.016	31.560	-0.331	-0.331	0.000	0.000	0.000	0.000
172	B	173	ILE	0	0.023	0.004	32.729	-0.367	-0.367	0.000	0.000	0.000	0.000
173	B	174	GLY	0	0.038	0.031	33.800	-0.256	-0.256	0.000	0.000	0.000	0.000
174	B	175	VAL	0	-0.080	-0.047	35.029	-0.286	-0.286	0.000	0.000	0.000	0.000
175	B	176	LEU	0	-0.022	-0.006	37.625	-0.289	-0.289	0.000	0.000	0.000	0.000
176	B	177	ILE	0	0.033	0.011	35.979	-0.225	-0.225	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.068	0.046	38.949	-0.161	-0.161	0.000	0.000	0.000	0.000
178	B	179	GLY	0	-0.079	-0.067	40.376	-0.224	-0.224	0.000	0.000	0.000	0.000
179	B	180	LEU	0	-0.003	-0.012	42.461	-0.204	-0.204	0.000	0.000	0.000	0.000
180	B	181	GLU	-1	-0.855	-0.931	40.468	7.928	7.928	0.000	0.000	0.000	0.000
181	B	182	TRP	0	-0.097	-0.041	42.075	-0.174	-0.174	0.000	0.000	0.000	0.000
182	B	183	ASN	0	-0.111	-0.038	46.124	-0.120	-0.120	0.000	0.000	0.000	0.000
183	B	184	ASP	-1	-0.882	-0.948	47.800	6.422	6.422	0.000	0.000	0.000	0.000
184	B	185	ASN	0	-0.103	-0.063	46.451	-0.198	-0.198	0.000	0.000	0.000	0.000
185	B	186	THR	0	0.031	0.017	44.165	0.178	0.178	0.000	0.000	0.000	0.000
186	B	187	VAL	0	-0.015	-0.012	40.337	-0.076	-0.076	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.909	0.961	39.881	-7.078	-7.078	0.000	0.000	0.000	0.000
188	B	189	VAL	0	0.063	0.021	34.523	-0.104	-0.104	0.000	0.000	0.000	0.000
189	B	190	SER	0	-0.008	-0.018	36.807	0.084	0.084	0.000	0.000	0.000	0.000
190	B	191	GLU	-1	-0.888	-0.963	33.611	10.051	10.051	0.000	0.000	0.000	0.000
191	B	192	THR	0	0.027	-0.008	32.927	0.398	0.398	0.000	0.000	0.000	0.000
192	B	193	LEU	0	-0.009	-0.009	31.701	0.438	0.438	0.000	0.000	0.000	0.000
193	B	194	GLN	0	-0.098	-0.049	31.318	0.467	0.467	0.000	0.000	0.000	0.000
194	B	195	ARG	1	0.865	0.942	26.409	-11.261	-11.261	0.000	0.000	0.000	0.000
195	B	196	PHE	0	-0.076	-0.047	26.214	0.475	0.475	0.000	0.000	0.000	0.000
196	B	197	ALA	0	0.039	0.017	27.291	0.345	0.345	0.000	0.000	0.000	0.000
197	B	198	TRP	0	-0.095	-0.038	25.493	-0.191	-0.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)