FMO DATABASE

FMODB ID: R5328

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1941956.949293
FMO2-HF: Nuclear repulsion	1869852.19075
FMO2-HF: Total energy	-72104.758542
FMO2-MP2: Total energy	-72308.053829

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.
-239.146	-231.354	2.361	-4.698	-5.454	0.05

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 : -0.901 / 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	0.081	0.025	3.559	-8.210	-5.668	0.038	-1.200	-1.380	0.006
4	B	10	LYS	1	1.004	1.021	2.258	-77.581	-72.974	2.311	-3.172	-3.745	0.042
5	B	11	MET	0	-0.088	-0.043	3.941	-14.816	-14.173	0.012	-0.326	-0.329	0.002
6	B	12	VAL	0	0.049	0.021	6.075	-5.507	-5.507	0.000	0.000	0.000	0.000
7	B	13	MET	0	0.039	0.053	7.085	-4.867	-4.867	0.000	0.000	0.000	0.000
8	B	14	GLY	0	-0.031	-0.006	8.117	-3.240	-3.240	0.000	0.000	0.000	0.000
9	B	15	ASN	0	-0.072	-0.082	10.002	-2.337	-2.337	0.000	0.000	0.000	0.000
10	B	16	THR	0	-0.059	-0.036	11.327	-2.058	-2.058	0.000	0.000	0.000	0.000
11	B	17	LYS	1	0.851	0.943	13.582	-20.801	-20.801	0.000	0.000	0.000	0.000
12	B	18	PRO	0	0.013	0.032	16.914	-0.108	-0.108	0.000	0.000	0.000	0.000
13	B	19	VAL	0	0.036	-0.002	19.703	-0.325	-0.325	0.000	0.000	0.000	0.000
14	B	20	GLU	-1	-0.913	-0.969	22.985	13.283	13.283	0.000	0.000	0.000	0.000
15	B	21	LEU	0	0.012	0.009	26.432	-0.105	-0.105	0.000	0.000	0.000	0.000
16	B	22	ILE	0	-0.040	-0.023	29.587	-0.118	-0.118	0.000	0.000	0.000	0.000
17	B	23	LEU	0	0.027	0.016	32.637	-0.046	-0.046	0.000	0.000	0.000	0.000
18	B	24	ASP	-1	-0.914	-0.956	36.299	7.773	7.773	0.000	0.000	0.000	0.000
19	B	25	GLY	0	-0.073	-0.029	35.758	-0.025	-0.025	0.000	0.000	0.000	0.000
20	B	26	LYS	1	0.935	0.973	33.553	-9.316	-9.316	0.000	0.000	0.000	0.000
21	B	27	THR	0	0.007	-0.011	28.650	-0.043	-0.043	0.000	0.000	0.000	0.000
22	B	28	VAL	0	-0.016	-0.004	31.806	-0.084	-0.084	0.000	0.000	0.000	0.000
23	B	29	ALA	0	0.011	0.007	28.681	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	30	ILE	0	-0.012	0.005	23.485	0.167	0.167	0.000	0.000	0.000	0.000
25	B	31	CYS	0	-0.041	-0.018	22.172	-0.260	-0.260	0.000	0.000	0.000	0.000
26	B	32	CYS	0	-0.041	0.015	16.972	0.662	0.662	0.000	0.000	0.000	0.000
27	B	33	ALA	0	0.057	0.038	18.019	-0.647	-0.647	0.000	0.000	0.000	0.000
28	B	34	THR	0	-0.024	-0.012	13.202	1.692	1.692	0.000	0.000	0.000	0.000
29	B	35	GLY	0	0.003	0.009	15.156	-0.929	-0.929	0.000	0.000	0.000	0.000
30	B	36	VAL	0	-0.002	-0.016	14.208	1.897	1.897	0.000	0.000	0.000	0.000
31	B	37	PHE	0	0.062	0.006	14.518	0.688	0.688	0.000	0.000	0.000	0.000
32	B	38	GLY	0	-0.005	0.019	16.686	-0.731	-0.731	0.000	0.000	0.000	0.000
33	B	39	THR	0	0.007	-0.015	18.750	0.805	0.805	0.000	0.000	0.000	0.000
34	B	40	ALA	0	0.032	0.021	19.964	-0.572	-0.572	0.000	0.000	0.000	0.000
35	B	41	TYR	0	-0.006	-0.017	17.641	1.545	1.545	0.000	0.000	0.000	0.000
36	B	42	LEU	0	-0.033	-0.001	16.879	-0.758	-0.758	0.000	0.000	0.000	0.000
37	B	43	VAL	0	0.015	0.000	19.494	0.748	0.748	0.000	0.000	0.000	0.000
38	B	44	PRO	0	0.005	-0.006	22.052	-0.206	-0.206	0.000	0.000	0.000	0.000
39	B	45	ARG	1	0.924	0.962	24.445	-10.735	-10.735	0.000	0.000	0.000	0.000
40	B	46	HIS	0	0.001	-0.005	27.605	-0.355	-0.355	0.000	0.000	0.000	0.000
41	B	47	LEU	0	0.069	0.037	25.294	-0.179	-0.179	0.000	0.000	0.000	0.000
42	B	48	PHE	0	-0.051	-0.031	25.207	-0.080	-0.080	0.000	0.000	0.000	0.000
43	B	49	ALA	0	-0.023	-0.004	30.098	-0.217	-0.217	0.000	0.000	0.000	0.000
44	B	50	GLU	-1	-0.985	-0.984	31.819	9.267	9.267	0.000	0.000	0.000	0.000
45	B	51	GLN	0	-0.003	0.005	34.209	-0.056	-0.056	0.000	0.000	0.000	0.000
46	B	52	TYR	0	-0.055	-0.048	32.071	0.224	0.224	0.000	0.000	0.000	0.000
47	B	53	ASP	-1	-0.811	-0.900	35.019	8.339	8.339	0.000	0.000	0.000	0.000
48	B	54	LYS	1	0.850	0.914	32.380	-8.981	-8.981	0.000	0.000	0.000	0.000
49	B	55	ILE	0	0.010	0.017	26.363	0.119	0.119	0.000	0.000	0.000	0.000
50	B	56	MET	0	-0.033	0.001	26.207	-0.174	-0.174	0.000	0.000	0.000	0.000
51	B	57	LEU	0	0.023	0.001	20.593	0.444	0.444	0.000	0.000	0.000	0.000
52	B	58	ASP	-1	-0.951	-1.000	18.842	17.022	17.022	0.000	0.000	0.000	0.000
53	B	59	GLY	0	0.015	0.020	21.166	-0.092	-0.092	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.850	0.925	24.421	-12.696	-12.696	0.000	0.000	0.000	0.000
55	B	61	ALA	0	0.028	0.005	26.222	0.046	0.046	0.000	0.000	0.000	0.000
56	B	62	MET	0	-0.081	-0.030	24.949	0.072	0.072	0.000	0.000	0.000	0.000
57	B	63	THR	0	0.044	0.021	29.995	-0.207	-0.207	0.000	0.000	0.000	0.000
58	B	64	ASP	-1	-0.778	-0.900	31.787	9.885	9.885	0.000	0.000	0.000	0.000
59	B	65	SER	0	-0.082	-0.036	33.322	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	66	ASP	-1	-0.874	-0.943	29.881	10.049	10.049	0.000	0.000	0.000	0.000
61	B	67	TYR	0	-0.020	-0.024	27.642	0.577	0.577	0.000	0.000	0.000	0.000
62	B	68	ARG	1	0.880	0.955	28.646	-10.181	-10.181	0.000	0.000	0.000	0.000
63	B	69	VAL	0	0.033	0.011	27.467	0.525	0.525	0.000	0.000	0.000	0.000
64	B	70	PHE	0	-0.015	-0.009	26.623	-0.420	-0.420	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.854	-0.938	27.056	10.494	10.494	0.000	0.000	0.000	0.000
66	B	72	PHE	0	-0.088	-0.047	22.150	0.070	0.070	0.000	0.000	0.000	0.000
67	B	73	GLU	-1	-0.915	-0.957	27.634	9.407	9.407	0.000	0.000	0.000	0.000
68	B	82	LEU	0	0.000	-0.004	30.988	0.063	0.063	0.000	0.000	0.000	0.000
69	B	83	SER	0	-0.013	-0.007	24.472	0.151	0.151	0.000	0.000	0.000	0.000
70	B	84	ASP	-1	-0.844	-0.928	25.798	11.169	11.169	0.000	0.000	0.000	0.000
71	B	85	ALA	0	-0.075	-0.026	21.968	0.255	0.255	0.000	0.000	0.000	0.000
72	B	86	ALA	0	0.027	0.009	23.915	-0.380	-0.380	0.000	0.000	0.000	0.000
73	B	87	LEU	0	-0.032	-0.031	20.534	0.822	0.822	0.000	0.000	0.000	0.000
74	B	88	MET	0	0.030	0.034	22.825	-0.679	-0.679	0.000	0.000	0.000	0.000
75	B	89	VAL	0	-0.017	-0.025	23.295	0.765	0.765	0.000	0.000	0.000	0.000
76	B	90	LEU	0	0.021	0.005	22.771	-0.524	-0.524	0.000	0.000	0.000	0.000
77	B	91	HIS	0	-0.010	0.029	25.939	0.349	0.349	0.000	0.000	0.000	0.000
78	B	92	ARG	1	0.964	0.971	26.480	-10.015	-10.015	0.000	0.000	0.000	0.000
79	B	93	GLY	0	0.037	0.011	23.515	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	94	ASN	0	-0.002	0.012	17.579	-0.311	-0.311	0.000	0.000	0.000	0.000
81	B	95	LYS	1	0.959	0.989	16.389	-16.299	-16.299	0.000	0.000	0.000	0.000
82	B	96	VAL	0	0.020	0.032	14.536	0.829	0.829	0.000	0.000	0.000	0.000
83	B	97	ARG	1	0.905	0.946	7.895	-30.060	-30.060	0.000	0.000	0.000	0.000
84	B	98	ASP	-1	-0.833	-0.904	12.327	19.038	19.038	0.000	0.000	0.000	0.000
85	B	99	ILE	0	-0.092	-0.057	9.122	1.927	1.927	0.000	0.000	0.000	0.000
86	B	100	THR	0	0.070	0.019	10.900	0.623	0.623	0.000	0.000	0.000	0.000
87	B	101	LYS	1	0.899	0.943	8.046	-25.614	-25.614	0.000	0.000	0.000	0.000
88	B	102	HIS	0	-0.023	-0.009	5.601	-0.023	-0.023	0.000	0.000	0.000	0.000
89	B	103	PHE	0	0.038	0.044	10.003	0.818	0.818	0.000	0.000	0.000	0.000
90	B	104	ARG	1	0.942	0.964	10.182	-22.245	-22.245	0.000	0.000	0.000	0.000
91	B	105	ASP	-1	-0.809	-0.908	15.807	14.270	14.270	0.000	0.000	0.000	0.000
92	B	106	THR	0	0.000	-0.009	18.627	-0.666	-0.666	0.000	0.000	0.000	0.000
93	B	107	ALA	0	-0.021	0.003	16.605	0.757	0.757	0.000	0.000	0.000	0.000
94	B	108	ARG	1	0.969	0.987	18.164	-13.447	-13.447	0.000	0.000	0.000	0.000
95	B	109	MET	0	-0.005	0.028	16.706	0.803	0.803	0.000	0.000	0.000	0.000
96	B	110	LYS	1	0.889	0.936	17.524	-16.754	-16.754	0.000	0.000	0.000	0.000
97	B	111	LYS	1	0.925	0.948	20.116	-11.544	-11.544	0.000	0.000	0.000	0.000
98	B	112	GLY	0	0.010	0.004	21.148	-0.143	-0.143	0.000	0.000	0.000	0.000
99	B	113	THR	0	-0.067	-0.024	15.959	0.766	0.766	0.000	0.000	0.000	0.000
100	B	114	PRO	0	0.054	0.019	12.986	-0.209	-0.209	0.000	0.000	0.000	0.000
101	B	115	VAL	0	-0.045	-0.013	13.601	0.805	0.805	0.000	0.000	0.000	0.000
102	B	116	VAL	0	-0.037	-0.028	8.696	0.436	0.436	0.000	0.000	0.000	0.000
103	B	117	GLY	0	0.033	0.017	11.999	-0.022	-0.022	0.000	0.000	0.000	0.000
104	B	118	VAL	0	-0.066	-0.036	8.758	1.191	1.191	0.000	0.000	0.000	0.000
105	B	119	VAL	0	0.018	-0.008	11.684	-1.457	-1.457	0.000	0.000	0.000	0.000
106	B	120	ASN	0	-0.035	-0.050	13.900	0.657	0.657	0.000	0.000	0.000	0.000
107	B	121	ASN	0	0.029	0.014	16.033	-0.633	-0.633	0.000	0.000	0.000	0.000
108	B	122	ALA	0	0.060	0.018	19.835	0.315	0.315	0.000	0.000	0.000	0.000
109	B	123	ASP	-1	-0.913	-0.944	22.577	12.923	12.923	0.000	0.000	0.000	0.000
110	B	124	VAL	0	-0.058	-0.035	18.193	-0.065	-0.065	0.000	0.000	0.000	0.000
111	B	125	GLY	0	0.035	0.039	18.432	0.612	0.612	0.000	0.000	0.000	0.000
112	B	126	ARG	1	0.857	0.908	9.789	-26.727	-26.727	0.000	0.000	0.000	0.000
113	B	127	LEU	0	0.019	0.015	14.098	0.095	0.095	0.000	0.000	0.000	0.000
114	B	128	ILE	0	0.004	-0.001	8.475	0.991	0.991	0.000	0.000	0.000	0.000
115	B	129	PHE	0	-0.002	0.019	12.228	-1.009	-1.009	0.000	0.000	0.000	0.000
116	B	130	SER	0	-0.009	-0.010	13.647	1.094	1.094	0.000	0.000	0.000	0.000
117	B	131	GLY	0	0.038	0.005	15.195	-1.264	-1.264	0.000	0.000	0.000	0.000
118	B	132	GLU	-1	-0.947	-0.955	16.769	15.498	15.498	0.000	0.000	0.000	0.000
119	B	133	ALA	0	-0.019	0.007	18.614	-0.765	-0.765	0.000	0.000	0.000	0.000
120	B	134	LEU	0	0.016	0.002	20.219	-0.432	-0.432	0.000	0.000	0.000	0.000
121	B	135	THR	0	-0.011	-0.017	23.168	-0.721	-0.721	0.000	0.000	0.000	0.000
122	B	136	TYR	0	0.015	0.025	22.917	0.781	0.781	0.000	0.000	0.000	0.000
123	B	137	LYS	1	0.829	0.904	20.981	-13.122	-13.122	0.000	0.000	0.000	0.000
124	B	138	ASP	-1	-0.899	-0.956	21.829	12.724	12.724	0.000	0.000	0.000	0.000
125	B	139	ILE	0	-0.040	-0.002	18.996	-0.322	-0.322	0.000	0.000	0.000	0.000
126	B	140	VAL	0	0.055	0.020	22.079	0.158	0.158	0.000	0.000	0.000	0.000
127	B	148	MET	0	0.034	0.009	26.541	0.350	0.350	0.000	0.000	0.000	0.000
128	B	149	PRO	0	0.006	0.009	22.290	-0.170	-0.170	0.000	0.000	0.000	0.000
129	B	150	GLY	0	0.037	0.031	24.523	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	151	LEU	0	0.055	0.024	23.788	0.461	0.461	0.000	0.000	0.000	0.000
131	B	152	PHE	0	-0.004	-0.019	16.819	-0.193	-0.193	0.000	0.000	0.000	0.000
132	B	153	ALA	0	0.031	0.020	21.522	0.285	0.285	0.000	0.000	0.000	0.000
133	B	154	TYR	0	-0.005	-0.042	19.071	0.464	0.464	0.000	0.000	0.000	0.000
134	B	155	LYS	1	0.929	0.998	21.348	-13.168	-13.168	0.000	0.000	0.000	0.000
135	B	156	ALA	0	0.052	-0.005	19.277	0.739	0.739	0.000	0.000	0.000	0.000
136	B	157	ALA	0	-0.043	-0.001	20.914	-0.695	-0.695	0.000	0.000	0.000	0.000
137	B	158	THR	0	-0.026	-0.010	19.693	0.591	0.591	0.000	0.000	0.000	0.000
138	B	159	ARG	1	0.948	0.974	21.880	-14.233	-14.233	0.000	0.000	0.000	0.000
139	B	160	ALA	0	0.079	0.033	22.946	0.518	0.518	0.000	0.000	0.000	0.000
140	B	161	GLY	0	0.066	0.036	23.168	0.176	0.176	0.000	0.000	0.000	0.000
141	B	162	TYR	0	-0.041	-0.024	18.994	0.687	0.687	0.000	0.000	0.000	0.000
142	B	163	ALA	0	0.017	0.020	18.992	0.849	0.849	0.000	0.000	0.000	0.000
143	B	164	GLY	0	0.047	0.017	19.497	-0.067	-0.067	0.000	0.000	0.000	0.000
144	B	165	GLY	0	0.017	0.024	15.585	0.851	0.851	0.000	0.000	0.000	0.000
145	B	166	ALA	0	-0.014	-0.003	11.796	-0.685	-0.685	0.000	0.000	0.000	0.000
146	B	167	VAL	0	0.028	0.011	13.244	0.757	0.757	0.000	0.000	0.000	0.000
147	B	168	LEU	0	-0.056	-0.037	7.330	0.749	0.749	0.000	0.000	0.000	0.000
148	B	169	ALA	0	0.039	0.021	11.271	-1.140	-1.140	0.000	0.000	0.000	0.000
149	B	170	LYS	1	0.908	0.948	9.467	-24.971	-24.971	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.872	-0.943	12.722	15.899	15.899	0.000	0.000	0.000	0.000
151	B	172	GLY	0	-0.003	-0.002	14.213	-0.086	-0.086	0.000	0.000	0.000	0.000
152	B	173	ALA	0	0.027	0.001	12.204	0.276	0.276	0.000	0.000	0.000	0.000
153	B	174	ASP	-1	-0.912	-0.942	9.384	26.217	26.217	0.000	0.000	0.000	0.000
154	B	175	THR	0	-0.044	-0.024	6.665	-2.395	-2.395	0.000	0.000	0.000	0.000
155	B	176	PHE	0	-0.051	-0.037	8.170	1.504	1.504	0.000	0.000	0.000	0.000
156	B	177	ILE	0	0.011	-0.007	9.584	0.519	0.519	0.000	0.000	0.000	0.000
157	B	178	VAL	0	-0.010	-0.011	12.070	-1.451	-1.451	0.000	0.000	0.000	0.000
158	B	179	GLY	0	0.048	0.012	15.400	-1.264	-1.264	0.000	0.000	0.000	0.000
159	B	180	THR	0	-0.028	0.002	15.922	1.007	1.007	0.000	0.000	0.000	0.000
160	B	181	HIS	0	0.033	0.032	17.708	-0.416	-0.416	0.000	0.000	0.000	0.000
161	B	182	SER	0	0.015	0.003	19.506	0.047	0.047	0.000	0.000	0.000	0.000
162	B	183	ALA	0	0.054	0.031	23.199	-0.535	-0.535	0.000	0.000	0.000	0.000
163	B	184	GLY	0	-0.003	-0.010	24.060	0.566	0.566	0.000	0.000	0.000	0.000
164	B	185	GLY	0	0.019	0.025	25.493	-0.302	-0.302	0.000	0.000	0.000	0.000
165	B	186	ASN	0	0.042	0.017	28.287	0.144	0.144	0.000	0.000	0.000	0.000
166	B	187	GLY	0	-0.049	-0.011	26.151	0.029	0.029	0.000	0.000	0.000	0.000
167	B	188	VAL	0	-0.014	-0.021	24.722	0.484	0.484	0.000	0.000	0.000	0.000
168	B	189	GLY	0	-0.002	0.005	22.067	-0.265	-0.265	0.000	0.000	0.000	0.000
169	B	190	TYR	0	0.024	-0.006	22.836	-0.045	-0.045	0.000	0.000	0.000	0.000
170	B	191	CYS	0	-0.013	0.013	17.638	0.096	0.096	0.000	0.000	0.000	0.000
171	B	192	SER	0	0.034	0.017	21.067	-0.655	-0.655	0.000	0.000	0.000	0.000
172	B	193	CYS	0	-0.062	-0.029	19.627	0.659	0.659	0.000	0.000	0.000	0.000
173	B	194	VAL	0	0.006	-0.004	18.188	-0.714	-0.714	0.000	0.000	0.000	0.000
174	B	195	SER	0	0.033	0.008	17.813	0.745	0.745	0.000	0.000	0.000	0.000
175	B	196	ARG	1	0.974	0.986	14.428	-17.463	-17.463	0.000	0.000	0.000	0.000
176	B	197	SER	0	-0.003	-0.010	17.604	-0.477	-0.477	0.000	0.000	0.000	0.000
177	B	198	MET	0	-0.061	-0.013	21.203	-0.349	-0.349	0.000	0.000	0.000	0.000
178	B	199	LEU	0	0.047	0.024	16.264	-0.321	-0.321	0.000	0.000	0.000	0.000
179	B	200	GLN	0	-0.026	-0.015	17.862	0.483	0.483	0.000	0.000	0.000	0.000
180	B	201	LYS	1	0.937	0.968	20.779	-12.165	-12.165	0.000	0.000	0.000	0.000
181	B	202	MET	0	0.020	0.024	22.652	-0.431	-0.431	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.886	0.940	20.075	-13.922	-13.922	0.000	0.000	0.000	0.000
183	B	204	ALA	0	-0.057	-0.030	22.505	-0.154	-0.154	0.000	0.000	0.000	0.000
184	B	205	HIS	0	0.010	0.013	25.382	-0.307	-0.307	0.000	0.000	0.000	0.000
185	B	206	VAL	0	-0.042	0.001	24.573	-0.182	-0.182	0.000	0.000	0.000	0.000

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