FMO DATABASE

FMODB ID: QNV1Y

Calculation Name: 1MP9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MP9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UWN7

Base Structure: X-ray

Registration Date: 2023-09-27

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1959728.674499
FMO2-HF: Nuclear repulsion	1883365.984199
FMO2-HF: Total energy	-76362.6903
FMO2-MP2: Total energy	-76585.357862

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(A:5:ASP)

Summations of interaction energy for fragment #1(A: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.
80.693	82.909	-0.012	-1.03	-1.175	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.973

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	A	7	ILE	0	0.001	0.001	3.787	-0.776	1.205	-0.012	-1.008	-0.961	0.004
4	A	8	PRO	0	0.015	0.021	5.417	-3.405	-3.405	0.000	0.000	0.000	0.000
5	A	9	TYR	0	-0.010	-0.014	8.075	-2.141	-2.141	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.969	0.969	10.734	-22.588	-22.588	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.005	0.011	13.390	-0.913	-0.913	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.020	0.004	16.369	-0.353	-0.353	0.000	0.000	0.000	0.000
9	A	13	VAL	0	-0.014	-0.008	19.712	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.028	-0.023	22.939	-0.151	-0.151	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.008	0.000	26.302	-0.188	-0.188	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.841	-0.876	28.658	10.165	10.165	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.032	-0.030	31.766	-0.412	-0.412	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.008	0.025	34.300	0.160	0.160	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.027	-0.001	36.596	-0.234	-0.234	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.001	-0.008	39.596	0.106	0.106	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.001	-0.002	41.889	-0.194	-0.194	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.029	-0.013	45.399	0.074	0.074	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.007	-0.009	48.067	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.046	-0.031	51.154	0.003	0.003	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.964	-0.986	54.289	5.468	5.468	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.009	-0.006	56.308	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.027	-0.010	58.413	0.065	0.065	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.035	-0.023	56.585	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.841	-0.905	60.789	4.873	4.873	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.001	-0.026	57.344	0.003	0.003	0.000	0.000	0.000	0.000
27	A	31	TYR	0	0.059	0.038	60.881	0.034	0.034	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.016	-0.010	63.870	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.039	-0.022	57.304	0.042	0.042	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.947	-0.993	60.045	5.120	5.120	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.970	0.997	61.099	-4.680	-4.680	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.075	-0.024	62.990	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.090	-0.050	56.907	0.023	0.023	0.000	0.000	0.000	0.000
34	A	38	PRO	0	-0.007	0.004	58.609	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	39	ASN	0	-0.033	-0.035	56.396	0.059	0.059	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.022	0.021	54.974	0.143	0.143	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.882	-0.949	54.629	5.630	5.630	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.032	-0.035	56.154	0.103	0.103	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.732	-0.856	57.929	5.141	5.141	0.000	0.000	0.000	0.000
40	A	44	PRO	0	-0.097	-0.044	58.457	0.080	0.080	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.897	-0.936	59.630	5.000	5.000	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.137	-0.064	55.870	0.109	0.109	0.000	0.000	0.000	0.000
43	A	47	PHE	0	-0.030	-0.034	49.739	0.169	0.169	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.015	-0.001	53.375	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.056	-0.022	53.486	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.031	0.017	54.529	0.000	0.000	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.037	-0.027	50.205	0.163	0.163	0.000	0.000	0.000	0.000
48	A	52	PHE	0	0.025	0.001	50.412	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.964	0.975	48.635	-6.081	-6.081	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.034	-0.017	46.969	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.856	-0.933	45.831	6.909	6.909	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.102	-0.037	43.373	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.037	0.012	40.712	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.997	0.989	41.238	-7.525	-7.525	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.037	-0.004	41.140	0.139	0.139	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.021	-0.010	44.020	-0.204	-0.204	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.021	-0.018	45.605	0.145	0.145	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.010	0.017	47.039	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.006	-0.013	50.087	0.070	0.070	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.047	0.021	49.648	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	65	LYS	1	1.051	1.026	54.797	-5.205	-5.205	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.018	-0.003	54.091	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.077	0.050	55.617	0.000	0.000	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.903	0.956	48.414	-6.263	-6.263	0.000	0.000	0.000	0.000
65	A	69	MET	0	0.012	0.019	48.834	-0.088	-0.088	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.020	-0.011	44.446	0.124	0.124	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.011	-0.005	43.201	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	72	THR	0	0.003	-0.012	40.947	0.250	0.250	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.056	0.014	39.308	-0.191	-0.191	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.025	0.003	38.284	0.110	0.110	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.962	0.971	33.084	-8.846	-8.846	0.000	0.000	0.000	0.000
72	A	76	SER	0	0.086	0.042	32.971	0.224	0.224	0.000	0.000	0.000	0.000
73	A	77	THR	0	0.100	0.032	34.651	-0.214	-0.214	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.902	-0.946	36.629	8.116	8.116	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.902	-0.963	37.195	7.926	7.926	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.027	0.018	38.937	-0.262	-0.262	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.002	-0.006	40.748	-0.294	-0.294	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.913	0.951	40.552	-7.935	-7.935	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.055	0.038	43.413	-0.212	-0.212	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.044	0.026	44.621	-0.205	-0.205	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.913	0.957	46.264	-6.973	-6.973	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.904	0.967	47.344	-6.667	-6.667	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.016	0.000	47.401	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.021	0.004	50.283	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.896	0.950	52.618	-5.996	-5.996	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.000	0.005	53.529	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.067	0.028	53.820	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.898	0.965	55.876	-5.719	-5.719	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.855	0.934	58.444	-5.323	-5.323	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.022	-0.037	58.737	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.076	0.047	61.947	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	96	MET	0	-0.061	0.012	56.620	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.059	0.018	60.652	0.095	0.095	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.035	-0.027	54.512	0.062	0.062	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.049	0.032	58.770	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.042	0.015	56.531	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.870	0.930	51.260	-5.842	-5.842	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.054	0.046	50.305	0.023	0.023	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.971	0.976	47.044	-6.342	-6.342	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.023	0.004	42.363	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.050	-0.022	42.265	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.046	0.029	36.145	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.087	-0.056	39.456	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.031	0.003	34.636	0.191	0.191	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.006	0.024	31.071	-0.190	-0.190	0.000	0.000	0.000	0.000
106	A	110	VAL	0	-0.027	-0.006	31.146	0.084	0.084	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.005	-0.005	26.933	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.033	-0.051	25.556	0.083	0.083	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.010	-0.009	20.629	0.076	0.076	0.000	0.000	0.000	0.000
110	A	114	ASN	0	-0.019	-0.004	18.401	-0.940	-0.940	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.005	-0.023	14.970	0.385	0.385	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.101	-0.064	13.497	0.028	0.028	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.028	0.030	10.513	1.469	1.469	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.022	-0.011	12.909	-1.396	-1.396	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.017	-0.019	14.081	0.812	0.812	0.000	0.000	0.000	0.000
116	A	120	ASN	0	0.004	-0.007	15.715	-1.400	-1.400	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.009	-0.018	17.397	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.852	-0.919	20.807	11.806	11.806	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.839	0.921	13.157	-18.470	-18.470	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.046	0.002	18.202	-0.111	-0.111	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.019	-0.022	19.417	-0.299	-0.299	0.000	0.000	0.000	0.000
122	A	126	PHE	0	-0.037	-0.011	22.148	-0.468	-0.468	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.019	0.001	17.056	0.041	0.041	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.087	-0.024	19.283	0.173	0.173	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.881	-0.936	21.921	10.271	10.271	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.066	-0.063	25.482	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	131	ASN	0	-0.080	-0.043	25.008	-0.093	-0.093	0.000	0.000	0.000	0.000
128	A	132	MET	0	0.026	0.026	27.716	-0.372	-0.372	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.005	-0.020	24.737	0.275	0.275	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.870	-0.927	27.656	9.002	9.002	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.001	-0.001	27.855	-0.242	-0.242	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.942	-0.964	29.850	8.493	8.493	0.000	0.000	0.000	0.000
133	A	137	GLN	0	-0.079	-0.037	32.930	-0.372	-0.372	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.056	-0.037	28.201	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.005	0.003	28.047	0.177	0.177	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.004	0.001	25.541	0.429	0.429	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.005	0.019	22.055	-0.274	-0.274	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.052	-0.033	25.661	0.095	0.095	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.048	0.021	24.283	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.944	0.974	26.885	-8.892	-8.892	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.023	0.002	22.751	0.088	0.088	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.888	-0.943	28.177	9.388	9.388	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.992	-0.976	28.253	9.988	9.988	0.000	0.000	0.000	0.000
144	A	148	PRO	0	-0.032	-0.034	25.951	0.484	0.484	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.991	0.990	29.037	-8.381	-8.381	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.038	-0.011	26.948	-0.222	-0.222	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.013	-0.011	29.483	0.017	0.017	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.019	-0.017	22.890	0.011	0.011	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.013	0.011	26.354	-0.189	-0.189	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.032	0.012	20.190	0.232	0.232	0.000	0.000	0.000	0.000
151	A	155	PHE	0	0.029	-0.004	22.233	-0.357	-0.357	0.000	0.000	0.000	0.000
152	A	156	SER	0	0.076	0.043	19.817	0.529	0.529	0.000	0.000	0.000	0.000
153	A	157	SER	0	0.015	0.014	18.343	0.638	0.638	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.083	0.051	17.283	0.564	0.564	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.900	0.968	18.105	-11.536	-11.536	0.000	0.000	0.000	0.000
156	A	160	MET	0	0.000	-0.001	20.540	0.094	0.094	0.000	0.000	0.000	0.000
157	A	161	VAL	0	-0.032	-0.013	23.230	-0.200	-0.200	0.000	0.000	0.000	0.000
158	A	162	ILE	0	0.004	0.007	23.455	0.052	0.052	0.000	0.000	0.000	0.000
159	A	163	THR	0	-0.008	-0.006	27.426	-0.350	-0.350	0.000	0.000	0.000	0.000
160	A	164	GLY	0	0.024	0.002	31.079	0.119	0.119	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.016	0.029	29.931	-0.138	-0.138	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.901	0.938	32.068	-8.216	-8.216	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.905	0.952	31.758	-9.759	-9.759	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.827	-0.927	27.816	10.877	10.877	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.874	-0.952	26.940	10.625	10.625	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.840	-0.931	26.252	9.933	9.933	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.013	0.009	25.067	0.280	0.280	0.000	0.000	0.000	0.000
168	A	172	HIS	0	-0.020	-0.022	22.664	0.856	0.856	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.919	0.976	21.703	-10.988	-10.988	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.008	-0.024	21.987	0.438	0.438	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.000	0.010	18.616	0.291	0.291	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.910	0.954	14.891	-18.239	-18.239	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.881	0.937	17.141	-11.617	-11.617	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.003	-0.006	18.465	0.301	0.301	0.000	0.000	0.000	0.000
175	A	179	PHE	0	0.018	0.013	10.028	-0.122	-0.122	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.786	-0.907	13.683	20.064	20.064	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.910	0.970	14.139	-14.232	-14.232	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.020	-0.019	14.970	0.072	0.072	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.006	0.008	8.802	0.365	0.365	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.947	-0.966	10.559	17.448	17.448	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.059	-0.041	12.483	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.905	-0.946	9.340	22.741	22.741	0.000	0.000	0.000	0.000
183	A	187	CYS	0	-0.094	-0.035	11.209	-1.219	-1.219	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.000	-0.001	9.960	-1.135	-1.135	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.996	1.004	9.898	-20.385	-20.385	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.027	0.007	6.008	-2.696	-2.696	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.004	-0.017	8.838	1.378	1.378	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.913	-0.934	11.158	18.550	18.550	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.953	-0.962	6.651	32.534	32.534	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.980	-0.986	7.390	28.491	28.491	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.997	-0.989	6.866	27.974	27.974	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.030	-0.025	3.961	0.016	0.251	0.000	-0.022	-0.214	0.000
193	A	197	GLU	-1	-0.995	-0.992	7.400	23.123	23.123	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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