FMO DATABASE

FMODB ID: Q196Y

Calculation Name: 2J92-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J92

Chain ID: B

ChEMBL ID:

UniProt ID: P03306

Base Structure: X-ray

Registration Date: 2023-06-21

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1942462.650437
FMO2-HF: Nuclear repulsion	1870357.130897
FMO2-HF: Total energy	-72105.51954
FMO2-MP2: Total energy	-72308.807083

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:7:ASP)

Summations of interaction energy for fragment #1(B:7: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.
-255.418	-245.665	3.854	-6.351	-7.255	0.069

Interaction energy analysis for fragmet #1(B:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.884 / q_NPA : -0.960

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	9	GLN	0	0.073	0.021	3.323	-10.058	-7.182	0.069	-1.359	-1.586	0.007
4	B	10	LYS	1	0.987	1.015	2.373	-90.180	-83.874	3.777	-4.727	-5.356	0.061
5	B	11	MET	0	-0.081	-0.036	4.119	-14.263	-13.692	0.008	-0.265	-0.313	0.001
6	B	12	VAL	0	0.042	0.015	6.384	-5.532	-5.532	0.000	0.000	0.000	0.000
7	B	13	MET	0	0.057	0.069	7.215	-5.084	-5.084	0.000	0.000	0.000	0.000
8	B	14	GLY	0	-0.029	-0.003	8.320	-3.233	-3.233	0.000	0.000	0.000	0.000
9	B	15	ASN	0	-0.073	-0.074	10.201	-2.546	-2.546	0.000	0.000	0.000	0.000
10	B	16	THR	0	-0.063	-0.026	11.501	-2.142	-2.142	0.000	0.000	0.000	0.000
11	B	17	LYS	1	0.848	0.941	13.728	-20.760	-20.760	0.000	0.000	0.000	0.000
12	B	18	PRO	0	0.005	0.029	17.073	-0.131	-0.131	0.000	0.000	0.000	0.000
13	B	19	VAL	0	0.028	-0.007	19.832	-0.341	-0.341	0.000	0.000	0.000	0.000
14	B	20	GLU	-1	-0.891	-0.961	23.112	13.538	13.538	0.000	0.000	0.000	0.000
15	B	21	LEU	0	0.013	0.014	26.549	-0.109	-0.109	0.000	0.000	0.000	0.000
16	B	22	ILE	0	-0.048	-0.034	29.702	-0.118	-0.118	0.000	0.000	0.000	0.000
17	B	23	LEU	0	0.022	0.012	32.763	-0.070	-0.070	0.000	0.000	0.000	0.000
18	B	24	ASP	-1	-0.910	-0.949	36.418	7.792	7.792	0.000	0.000	0.000	0.000
19	B	25	GLY	0	-0.056	-0.019	35.900	-0.022	-0.022	0.000	0.000	0.000	0.000
20	B	26	LYS	1	0.929	0.969	33.745	-9.345	-9.345	0.000	0.000	0.000	0.000
21	B	27	THR	0	0.000	-0.010	28.603	-0.058	-0.058	0.000	0.000	0.000	0.000
22	B	28	VAL	0	-0.015	-0.005	31.903	-0.097	-0.097	0.000	0.000	0.000	0.000
23	B	29	ALA	0	0.015	0.014	28.722	-0.016	-0.016	0.000	0.000	0.000	0.000
24	B	30	ILE	0	-0.017	-0.004	23.782	0.152	0.152	0.000	0.000	0.000	0.000
25	B	31	CYS	0	-0.037	-0.017	22.221	-0.267	-0.267	0.000	0.000	0.000	0.000
26	B	32	CYS	0	-0.044	0.017	17.049	0.656	0.656	0.000	0.000	0.000	0.000
27	B	33	ALA	0	0.062	0.037	18.127	-0.676	-0.676	0.000	0.000	0.000	0.000
28	B	34	THR	0	-0.028	-0.012	13.305	1.781	1.781	0.000	0.000	0.000	0.000
29	B	35	GLY	0	0.007	0.010	15.330	-0.969	-0.969	0.000	0.000	0.000	0.000
30	B	36	VAL	0	0.002	-0.015	14.293	1.941	1.941	0.000	0.000	0.000	0.000
31	B	37	PHE	0	0.057	0.006	14.556	0.727	0.727	0.000	0.000	0.000	0.000
32	B	38	GLY	0	-0.003	0.019	16.721	-0.719	-0.719	0.000	0.000	0.000	0.000
33	B	39	THR	0	0.010	-0.011	19.070	0.857	0.857	0.000	0.000	0.000	0.000
34	B	40	ALA	0	0.030	0.021	20.003	-0.587	-0.587	0.000	0.000	0.000	0.000
35	B	41	TYR	0	0.003	-0.014	17.668	1.525	1.525	0.000	0.000	0.000	0.000
36	B	42	LEU	0	-0.023	0.002	16.949	-0.770	-0.770	0.000	0.000	0.000	0.000
37	B	43	VAL	0	0.011	-0.002	19.600	0.750	0.750	0.000	0.000	0.000	0.000
38	B	44	PRO	0	0.001	-0.008	22.097	-0.215	-0.215	0.000	0.000	0.000	0.000
39	B	45	ARG	1	0.901	0.944	24.503	-10.822	-10.822	0.000	0.000	0.000	0.000
40	B	46	HIS	0	-0.014	-0.024	27.673	-0.395	-0.395	0.000	0.000	0.000	0.000
41	B	47	LEU	0	0.057	0.030	25.388	-0.186	-0.186	0.000	0.000	0.000	0.000
42	B	48	PHE	0	-0.038	-0.022	25.239	-0.075	-0.075	0.000	0.000	0.000	0.000
43	B	49	ALA	0	-0.024	-0.009	30.195	-0.228	-0.228	0.000	0.000	0.000	0.000
44	B	50	GLU	-1	-0.974	-0.976	32.048	9.248	9.248	0.000	0.000	0.000	0.000
45	B	51	GLN	0	-0.007	0.001	34.285	-0.089	-0.089	0.000	0.000	0.000	0.000
46	B	52	TYR	0	-0.068	-0.055	32.283	0.200	0.200	0.000	0.000	0.000	0.000
47	B	53	ASP	-1	-0.820	-0.910	35.137	8.393	8.393	0.000	0.000	0.000	0.000
48	B	54	LYS	1	0.845	0.910	32.493	-9.106	-9.106	0.000	0.000	0.000	0.000
49	B	55	ILE	0	0.015	0.018	26.512	0.113	0.113	0.000	0.000	0.000	0.000
50	B	56	MET	0	-0.040	-0.001	26.415	-0.219	-0.219	0.000	0.000	0.000	0.000
51	B	57	LEU	0	0.025	0.001	20.443	0.436	0.436	0.000	0.000	0.000	0.000
52	B	58	ASP	-1	-0.895	-0.974	18.719	17.749	17.749	0.000	0.000	0.000	0.000
53	B	59	GLY	0	0.003	0.011	21.354	-0.082	-0.082	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.853	0.923	24.629	-12.792	-12.792	0.000	0.000	0.000	0.000
55	B	61	ALA	0	0.020	0.002	26.384	0.038	0.038	0.000	0.000	0.000	0.000
56	B	62	MET	0	-0.081	-0.032	25.261	0.080	0.080	0.000	0.000	0.000	0.000
57	B	63	THR	0	0.034	0.009	30.190	-0.214	-0.214	0.000	0.000	0.000	0.000
58	B	64	ASP	-1	-0.686	-0.840	31.976	10.173	10.173	0.000	0.000	0.000	0.000
59	B	65	SER	0	-0.065	-0.017	33.497	-0.015	-0.015	0.000	0.000	0.000	0.000
60	B	66	ASP	-1	-0.879	-0.936	30.076	10.141	10.141	0.000	0.000	0.000	0.000
61	B	67	TYR	0	-0.054	-0.050	27.868	0.634	0.634	0.000	0.000	0.000	0.000
62	B	68	ARG	1	0.837	0.917	28.854	-10.229	-10.229	0.000	0.000	0.000	0.000
63	B	69	VAL	0	0.024	0.009	27.537	0.526	0.526	0.000	0.000	0.000	0.000
64	B	70	PHE	0	-0.018	-0.010	26.680	-0.428	-0.428	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.840	-0.933	27.102	10.652	10.652	0.000	0.000	0.000	0.000
66	B	72	PHE	0	-0.091	-0.054	22.258	0.072	0.072	0.000	0.000	0.000	0.000
67	B	73	GLU	-1	-0.914	-0.953	27.683	9.461	9.461	0.000	0.000	0.000	0.000
68	B	82	LEU	0	-0.013	-0.008	30.870	0.059	0.059	0.000	0.000	0.000	0.000
69	B	83	SER	0	-0.012	-0.002	24.480	0.157	0.157	0.000	0.000	0.000	0.000
70	B	84	ASP	-1	-0.805	-0.893	25.959	11.104	11.104	0.000	0.000	0.000	0.000
71	B	85	ALA	0	-0.076	-0.025	21.968	0.252	0.252	0.000	0.000	0.000	0.000
72	B	86	ALA	0	0.031	0.011	23.962	-0.379	-0.379	0.000	0.000	0.000	0.000
73	B	87	LEU	0	-0.032	-0.031	20.485	0.826	0.826	0.000	0.000	0.000	0.000
74	B	88	MET	0	0.032	0.036	22.900	-0.689	-0.689	0.000	0.000	0.000	0.000
75	B	89	VAL	0	-0.027	-0.027	23.469	0.776	0.776	0.000	0.000	0.000	0.000
76	B	90	LEU	0	0.024	0.009	23.067	-0.534	-0.534	0.000	0.000	0.000	0.000
77	B	91	HIS	0	-0.021	0.015	26.271	0.371	0.371	0.000	0.000	0.000	0.000
78	B	92	ARG	1	0.966	0.977	26.820	-10.118	-10.118	0.000	0.000	0.000	0.000
79	B	93	GLY	0	0.041	0.015	23.835	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	94	ASN	0	-0.008	0.008	17.650	-0.322	-0.322	0.000	0.000	0.000	0.000
81	B	95	LYS	1	0.960	0.988	16.673	-16.598	-16.598	0.000	0.000	0.000	0.000
82	B	96	VAL	0	0.003	0.022	14.934	0.832	0.832	0.000	0.000	0.000	0.000
83	B	97	ARG	1	0.918	0.957	7.832	-31.493	-31.493	0.000	0.000	0.000	0.000
84	B	98	ASP	-1	-0.800	-0.904	12.635	19.968	19.968	0.000	0.000	0.000	0.000
85	B	99	ILE	0	-0.071	-0.043	9.025	1.796	1.796	0.000	0.000	0.000	0.000
86	B	100	THR	0	0.057	0.022	10.940	0.720	0.720	0.000	0.000	0.000	0.000
87	B	101	LYS	1	0.827	0.912	8.989	-23.782	-23.782	0.000	0.000	0.000	0.000
88	B	102	HIS	0	0.003	-0.003	5.638	-1.099	-1.099	0.000	0.000	0.000	0.000
89	B	103	PHE	0	0.034	0.041	10.050	0.835	0.835	0.000	0.000	0.000	0.000
90	B	104	ARG	1	0.913	0.951	10.308	-22.492	-22.492	0.000	0.000	0.000	0.000
91	B	105	ASP	-1	-0.764	-0.874	15.838	14.115	14.115	0.000	0.000	0.000	0.000
92	B	106	THR	0	-0.001	0.043	18.623	-0.788	-0.788	0.000	0.000	0.000	0.000
93	B	107	ALA	0	-0.013	0.001	16.546	0.742	0.742	0.000	0.000	0.000	0.000
94	B	108	ARG	1	0.909	0.944	18.176	-13.297	-13.297	0.000	0.000	0.000	0.000
95	B	109	MET	0	-0.009	0.026	16.649	0.774	0.774	0.000	0.000	0.000	0.000
96	B	110	LYS	1	0.863	0.927	17.632	-16.643	-16.643	0.000	0.000	0.000	0.000
97	B	111	LYS	1	0.903	0.961	20.052	-12.123	-12.123	0.000	0.000	0.000	0.000
98	B	112	GLY	0	-0.005	0.004	21.098	-0.146	-0.146	0.000	0.000	0.000	0.000
99	B	113	THR	0	-0.072	-0.040	15.869	0.761	0.761	0.000	0.000	0.000	0.000
100	B	114	PRO	0	0.041	0.015	12.871	-0.213	-0.213	0.000	0.000	0.000	0.000
101	B	115	VAL	0	-0.057	-0.022	13.549	0.805	0.805	0.000	0.000	0.000	0.000
102	B	116	VAL	0	-0.029	-0.024	8.610	0.315	0.315	0.000	0.000	0.000	0.000
103	B	117	GLY	0	0.034	0.026	11.837	-0.027	-0.027	0.000	0.000	0.000	0.000
104	B	118	VAL	0	-0.062	-0.036	8.762	1.183	1.183	0.000	0.000	0.000	0.000
105	B	119	VAL	0	0.009	-0.012	11.668	-1.519	-1.519	0.000	0.000	0.000	0.000
106	B	120	ASN	0	-0.032	-0.055	13.941	0.701	0.701	0.000	0.000	0.000	0.000
107	B	121	ASN	0	0.029	0.011	16.107	-0.713	-0.713	0.000	0.000	0.000	0.000
108	B	122	ALA	0	0.062	0.024	19.910	0.309	0.309	0.000	0.000	0.000	0.000
109	B	123	ASP	-1	-0.878	-0.910	22.660	13.188	13.188	0.000	0.000	0.000	0.000
110	B	124	VAL	0	-0.041	-0.022	18.424	-0.102	-0.102	0.000	0.000	0.000	0.000
111	B	125	GLY	0	0.028	0.036	18.488	0.620	0.620	0.000	0.000	0.000	0.000
112	B	126	ARG	1	0.852	0.892	10.030	-26.627	-26.627	0.000	0.000	0.000	0.000
113	B	127	LEU	0	0.012	0.010	14.069	0.111	0.111	0.000	0.000	0.000	0.000
114	B	128	ILE	0	0.004	-0.001	8.894	1.081	1.081	0.000	0.000	0.000	0.000
115	B	129	PHE	0	-0.002	0.016	12.144	-1.118	-1.118	0.000	0.000	0.000	0.000
116	B	130	SER	0	-0.001	-0.007	13.499	1.061	1.061	0.000	0.000	0.000	0.000
117	B	131	GLY	0	0.039	0.005	15.010	-1.273	-1.273	0.000	0.000	0.000	0.000
118	B	132	GLU	-1	-0.890	-0.937	16.736	14.797	14.797	0.000	0.000	0.000	0.000
119	B	133	ALA	0	-0.004	0.014	18.560	-0.732	-0.732	0.000	0.000	0.000	0.000
120	B	134	LEU	0	0.008	-0.007	20.164	-0.401	-0.401	0.000	0.000	0.000	0.000
121	B	135	THR	0	-0.006	-0.020	23.104	-0.666	-0.666	0.000	0.000	0.000	0.000
122	B	136	TYR	0	-0.052	-0.032	22.851	0.742	0.742	0.000	0.000	0.000	0.000
123	B	137	LYS	1	0.816	0.891	20.909	-13.192	-13.192	0.000	0.000	0.000	0.000
124	B	138	ASP	-1	-0.789	-0.876	21.749	12.894	12.894	0.000	0.000	0.000	0.000
125	B	139	ILE	0	-0.034	0.001	19.009	-0.350	-0.350	0.000	0.000	0.000	0.000
126	B	140	VAL	0	-0.017	-0.060	22.079	-0.066	-0.066	0.000	0.000	0.000	0.000
127	B	148	MET	0	0.020	0.010	26.574	0.329	0.329	0.000	0.000	0.000	0.000
128	B	149	PRO	0	0.024	0.012	22.162	-0.165	-0.165	0.000	0.000	0.000	0.000
129	B	150	GLY	0	0.039	0.029	24.523	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	151	LEU	0	0.055	0.027	23.721	0.463	0.463	0.000	0.000	0.000	0.000
131	B	152	PHE	0	0.011	-0.010	16.735	-0.213	-0.213	0.000	0.000	0.000	0.000
132	B	153	ALA	0	0.042	0.027	21.466	0.315	0.315	0.000	0.000	0.000	0.000
133	B	154	TYR	0	0.000	-0.046	19.313	0.433	0.433	0.000	0.000	0.000	0.000
134	B	155	LYS	1	0.878	0.957	21.302	-12.865	-12.865	0.000	0.000	0.000	0.000
135	B	156	ALA	0	0.048	0.003	19.177	0.778	0.778	0.000	0.000	0.000	0.000
136	B	157	ALA	0	-0.032	-0.001	20.784	-0.672	-0.672	0.000	0.000	0.000	0.000
137	B	158	THR	0	-0.032	-0.018	19.329	0.597	0.597	0.000	0.000	0.000	0.000
138	B	159	ARG	1	0.895	0.935	21.786	-14.267	-14.267	0.000	0.000	0.000	0.000
139	B	160	ALA	0	0.074	0.030	22.911	0.523	0.523	0.000	0.000	0.000	0.000
140	B	161	GLY	0	0.072	0.040	23.181	0.170	0.170	0.000	0.000	0.000	0.000
141	B	162	TYR	0	-0.031	-0.022	18.814	0.572	0.572	0.000	0.000	0.000	0.000
142	B	163	ALA	0	0.007	0.013	18.996	0.855	0.855	0.000	0.000	0.000	0.000
143	B	164	GLY	0	0.046	0.020	19.545	-0.070	-0.070	0.000	0.000	0.000	0.000
144	B	165	GLY	0	0.016	0.024	15.631	0.870	0.870	0.000	0.000	0.000	0.000
145	B	166	ALA	0	-0.016	-0.004	11.812	-0.736	-0.736	0.000	0.000	0.000	0.000
146	B	167	VAL	0	0.020	0.008	13.210	0.754	0.754	0.000	0.000	0.000	0.000
147	B	168	LEU	0	-0.049	-0.032	7.190	0.817	0.817	0.000	0.000	0.000	0.000
148	B	169	ALA	0	0.040	0.021	11.213	-1.135	-1.135	0.000	0.000	0.000	0.000
149	B	170	LYS	1	0.837	0.890	8.704	-26.222	-26.222	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.814	-0.912	12.642	15.318	15.318	0.000	0.000	0.000	0.000
151	B	172	GLY	0	-0.004	-0.005	14.213	-0.008	-0.008	0.000	0.000	0.000	0.000
152	B	173	ALA	0	0.036	0.011	12.217	0.272	0.272	0.000	0.000	0.000	0.000
153	B	174	ASP	-1	-0.832	-0.889	9.382	26.321	26.321	0.000	0.000	0.000	0.000
154	B	175	THR	0	-0.075	-0.039	6.581	-2.549	-2.549	0.000	0.000	0.000	0.000
155	B	176	PHE	0	-0.030	-0.018	8.170	1.549	1.549	0.000	0.000	0.000	0.000
156	B	177	ILE	0	0.013	-0.004	9.792	0.634	0.634	0.000	0.000	0.000	0.000
157	B	178	VAL	0	-0.005	-0.005	12.018	-1.478	-1.478	0.000	0.000	0.000	0.000
158	B	179	GLY	0	0.051	0.012	15.351	-1.261	-1.261	0.000	0.000	0.000	0.000
159	B	180	THR	0	-0.003	0.015	15.885	1.261	1.261	0.000	0.000	0.000	0.000
160	B	181	HIS	0	0.019	0.026	17.680	-0.363	-0.363	0.000	0.000	0.000	0.000
161	B	182	SER	0	0.003	-0.004	19.474	0.056	0.056	0.000	0.000	0.000	0.000
162	B	183	ALA	0	0.055	0.033	23.179	-0.528	-0.528	0.000	0.000	0.000	0.000
163	B	184	GLY	0	-0.010	-0.011	23.984	0.560	0.560	0.000	0.000	0.000	0.000
164	B	185	GLY	0	0.027	0.028	25.406	-0.301	-0.301	0.000	0.000	0.000	0.000
165	B	186	ASN	0	0.018	0.008	28.160	0.109	0.109	0.000	0.000	0.000	0.000
166	B	187	GLY	0	-0.014	0.003	26.007	0.019	0.019	0.000	0.000	0.000	0.000
167	B	188	VAL	0	0.002	-0.002	24.558	0.467	0.467	0.000	0.000	0.000	0.000
168	B	189	GLY	0	0.017	0.016	21.952	-0.280	-0.280	0.000	0.000	0.000	0.000
169	B	190	TYR	0	0.022	-0.003	22.795	-0.053	-0.053	0.000	0.000	0.000	0.000
170	B	191	CYS	0	-0.028	0.008	18.940	0.381	0.381	0.000	0.000	0.000	0.000
171	B	192	SER	0	0.052	0.014	21.016	-0.675	-0.675	0.000	0.000	0.000	0.000
172	B	193	CYS	0	-0.074	-0.034	19.561	0.652	0.652	0.000	0.000	0.000	0.000
173	B	194	VAL	0	0.018	0.000	18.304	-0.722	-0.722	0.000	0.000	0.000	0.000
174	B	195	SER	0	0.046	0.010	17.862	0.818	0.818	0.000	0.000	0.000	0.000
175	B	196	ARG	1	0.961	0.987	13.806	-17.780	-17.780	0.000	0.000	0.000	0.000
176	B	197	SER	0	-0.014	-0.030	17.650	-0.497	-0.497	0.000	0.000	0.000	0.000
177	B	198	MET	0	-0.054	-0.001	21.248	-0.388	-0.388	0.000	0.000	0.000	0.000
178	B	199	LEU	0	0.048	0.025	16.319	-0.302	-0.302	0.000	0.000	0.000	0.000
179	B	200	GLN	0	-0.023	-0.015	18.193	0.189	0.189	0.000	0.000	0.000	0.000
180	B	201	LYS	1	0.920	0.958	20.820	-12.255	-12.255	0.000	0.000	0.000	0.000
181	B	202	MET	0	0.031	0.032	22.789	-0.440	-0.440	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.873	0.936	20.003	-13.416	-13.416	0.000	0.000	0.000	0.000
183	B	204	ALA	0	-0.043	-0.024	22.544	-0.186	-0.186	0.000	0.000	0.000	0.000
184	B	205	HIS	0	0.024	0.024	25.419	-0.287	-0.287	0.000	0.000	0.000	0.000
185	B	206	VAL	0	-0.076	-0.022	24.387	-0.200	-0.200	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ASP)