FMO DATABASE

FMODB ID: K2G33

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1960709.253585
FMO2-HF: Nuclear repulsion	1884345.138315
FMO2-HF: Total energy	-76364.115269
FMO2-MP2: Total energy	-76586.70068

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.
69.295	72.326	0.011	-1.429	-1.612	0.006

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 : -0.942 / q_NPA : -0.980

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	-0.003	-0.002	3.804	-1.139	1.027	-0.013	-1.084	-1.068	0.004
4	A	8	PRO	0	0.010	0.016	5.363	-3.191	-3.191	0.000	0.000	0.000	0.000
5	A	9	TYR	0	-0.023	-0.020	8.090	-1.927	-1.927	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.919	0.946	10.371	-25.232	-25.232	0.000	0.000	0.000	0.000
7	A	11	ALA	0	-0.005	0.008	13.452	-0.876	-0.876	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.017	0.005	16.483	-0.379	-0.379	0.000	0.000	0.000	0.000
9	A	13	VAL	0	-0.015	-0.014	19.803	-0.307	-0.307	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.025	-0.022	23.044	-0.197	-0.197	0.000	0.000	0.000	0.000
11	A	15	ILE	0	0.004	0.007	26.412	-0.165	-0.165	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.820	-0.888	28.867	9.962	9.962	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.020	-0.022	31.911	-0.402	-0.402	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.010	0.025	34.413	0.162	0.162	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.019	0.002	36.722	-0.235	-0.235	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.009	-0.004	39.727	0.100	0.100	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.020	-0.014	42.006	-0.179	-0.179	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.016	-0.008	45.515	0.073	0.073	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.004	-0.002	48.161	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.040	-0.031	51.250	0.004	0.004	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.962	-0.981	54.376	5.436	5.436	0.000	0.000	0.000	0.000
22	A	26	GLN	0	0.005	-0.006	56.398	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.035	-0.014	58.525	0.061	0.061	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.037	-0.021	56.856	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.828	-0.917	60.914	4.853	4.853	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.021	-0.033	57.333	0.002	0.002	0.000	0.000	0.000	0.000
27	A	31	TYR	0	0.060	0.038	61.028	0.037	0.037	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.000	0.009	64.022	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.035	-0.003	57.750	0.043	0.043	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.934	-0.986	60.270	5.046	5.046	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.956	0.993	61.238	-4.671	-4.671	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.087	-0.042	62.896	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.085	-0.052	57.022	0.022	0.022	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.005	0.008	58.851	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	39	ASN	0	-0.040	-0.036	56.623	0.041	0.041	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.020	0.019	55.103	0.137	0.137	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.786	-0.881	54.169	5.694	5.694	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.022	-0.034	56.319	0.101	0.101	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.740	-0.849	58.113	5.105	5.105	0.000	0.000	0.000	0.000
40	A	44	PRO	0	-0.087	-0.040	58.659	0.076	0.076	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.897	-0.931	59.841	4.976	4.976	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.139	-0.077	56.134	0.124	0.124	0.000	0.000	0.000	0.000
43	A	47	PHE	0	-0.026	-0.033	49.932	0.168	0.168	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.007	-0.001	53.762	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.058	-0.023	53.657	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.015	0.012	54.702	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.032	-0.021	50.299	0.154	0.154	0.000	0.000	0.000	0.000
48	A	52	PHE	0	0.016	-0.004	50.547	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.861	0.908	48.902	-5.936	-5.936	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.016	-0.004	46.906	-0.109	-0.109	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.758	-0.866	45.345	6.965	6.965	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.075	-0.007	43.456	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.050	0.000	40.741	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.875	0.911	41.547	-7.173	-7.173	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.037	-0.011	41.164	0.141	0.141	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.018	-0.001	44.139	-0.206	-0.206	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.021	-0.025	45.741	0.137	0.137	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.013	0.021	47.321	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.012	-0.012	50.239	0.068	0.068	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.040	0.023	49.702	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	65	LYS	1	1.051	1.025	54.949	-5.175	-5.175	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.012	-0.001	54.441	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.069	0.046	55.737	0.001	0.001	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.899	0.955	48.568	-6.221	-6.221	0.000	0.000	0.000	0.000
65	A	69	MET	0	0.019	0.023	48.973	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.024	-0.013	44.628	0.125	0.125	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.007	-0.003	43.480	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	72	THR	0	0.009	-0.009	41.056	0.246	0.246	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.056	0.020	39.443	-0.187	-0.187	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.034	-0.003	38.402	0.102	0.102	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.919	0.950	32.556	-9.087	-9.087	0.000	0.000	0.000	0.000
72	A	76	SER	0	0.074	0.033	33.047	0.220	0.220	0.000	0.000	0.000	0.000
73	A	77	THR	0	0.076	0.022	34.820	-0.258	-0.258	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.828	-0.909	36.657	7.794	7.794	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.869	-0.932	37.051	7.913	7.913	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.026	0.010	38.991	-0.257	-0.257	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.012	-0.015	40.431	-0.285	-0.285	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.828	0.906	39.709	-7.989	-7.989	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.057	0.037	43.482	-0.207	-0.207	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.035	0.021	44.740	-0.202	-0.202	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.921	0.964	45.762	-6.948	-6.948	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.880	0.951	46.916	-6.664	-6.664	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.014	-0.001	47.339	-0.152	-0.152	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.015	0.000	50.224	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.907	0.958	52.668	-5.941	-5.941	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.013	-0.004	53.451	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.078	0.027	53.761	-0.110	-0.110	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.904	0.969	55.924	-5.646	-5.646	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.847	0.932	58.501	-5.270	-5.270	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.017	-0.032	59.080	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.081	0.049	62.024	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	96	MET	0	-0.055	0.007	56.959	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.004	-0.009	60.716	0.062	0.062	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.005	-0.010	54.568	0.061	0.061	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.046	0.031	58.823	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.040	0.015	56.564	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.878	0.932	51.326	-5.778	-5.778	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.054	0.049	50.509	0.023	0.023	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.962	0.976	47.150	-6.232	-6.232	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.020	-0.002	42.684	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.043	-0.017	42.349	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.046	0.025	36.256	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.093	-0.054	39.571	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.023	-0.001	34.940	0.187	0.187	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.000	0.026	31.320	-0.187	-0.187	0.000	0.000	0.000	0.000
106	A	110	VAL	0	-0.028	-0.006	31.439	0.096	0.096	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.003	-0.008	27.207	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.028	-0.026	25.942	0.096	0.096	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.020	-0.003	20.846	0.057	0.057	0.000	0.000	0.000	0.000
110	A	114	ASN	0	-0.040	-0.020	18.345	-0.736	-0.736	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.013	-0.017	15.215	0.374	0.374	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.083	-0.041	13.743	0.009	0.009	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.019	0.018	10.612	1.458	1.458	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.018	-0.005	13.188	-1.374	-1.374	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.012	-0.018	14.256	0.847	0.847	0.000	0.000	0.000	0.000
116	A	120	ASN	0	-0.004	-0.005	15.712	-1.447	-1.447	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.014	-0.012	17.402	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.811	-0.892	20.814	11.892	11.892	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.814	0.904	13.048	-18.963	-18.963	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.036	-0.001	18.175	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.020	-0.016	19.428	-0.304	-0.304	0.000	0.000	0.000	0.000
122	A	126	PHE	0	-0.051	-0.017	22.152	-0.500	-0.500	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.020	0.000	17.067	0.041	0.041	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.072	-0.017	19.219	0.180	0.180	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.857	-0.934	21.936	10.116	10.116	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.085	-0.056	25.498	0.047	0.047	0.000	0.000	0.000	0.000
127	A	131	ASN	0	-0.072	-0.050	24.975	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	132	MET	0	-0.005	0.009	27.728	-0.364	-0.364	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.019	-0.037	24.252	0.202	0.202	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.873	-0.927	27.665	9.021	9.021	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.014	0.004	27.616	-0.252	-0.252	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.917	-0.945	29.855	8.630	8.630	0.000	0.000	0.000	0.000
133	A	137	GLN	0	-0.126	-0.067	32.942	-0.448	-0.448	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.042	-0.035	28.602	-0.122	-0.122	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.006	0.007	28.144	0.173	0.173	0.000	0.000	0.000	0.000
136	A	140	GLY	0	-0.008	0.000	25.740	0.428	0.428	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.008	0.014	22.004	-0.271	-0.271	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.053	-0.031	25.669	0.081	0.081	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.052	0.021	24.807	0.075	0.075	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.940	0.975	26.897	-8.891	-8.891	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.021	0.009	23.046	0.077	0.077	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.913	-0.958	28.228	9.419	9.419	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.917	-0.923	27.846	10.459	10.459	0.000	0.000	0.000	0.000
144	A	148	PRO	0	0.020	-0.017	26.174	0.467	0.467	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.978	0.985	29.209	-8.335	-8.335	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.042	-0.015	27.187	-0.234	-0.234	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.018	-0.010	29.716	0.020	0.020	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.014	-0.013	23.190	0.009	0.009	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.017	0.008	26.617	-0.180	-0.180	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.032	0.009	20.447	0.230	0.230	0.000	0.000	0.000	0.000
151	A	155	PHE	0	0.033	0.003	22.528	-0.334	-0.334	0.000	0.000	0.000	0.000
152	A	156	SER	0	0.090	0.049	20.007	0.475	0.475	0.000	0.000	0.000	0.000
153	A	157	SER	0	0.005	0.004	18.566	0.562	0.562	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.074	0.049	17.554	0.530	0.530	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.907	0.972	18.382	-11.431	-11.431	0.000	0.000	0.000	0.000
156	A	160	MET	0	0.002	0.000	20.606	0.120	0.120	0.000	0.000	0.000	0.000
157	A	161	VAL	0	-0.037	-0.017	23.473	-0.220	-0.220	0.000	0.000	0.000	0.000
158	A	162	ILE	0	0.006	0.009	23.618	0.054	0.054	0.000	0.000	0.000	0.000
159	A	163	THR	0	0.001	-0.005	27.628	-0.353	-0.353	0.000	0.000	0.000	0.000
160	A	164	GLY	0	0.027	0.007	31.277	0.114	0.114	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.008	0.025	30.045	-0.142	-0.142	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.885	0.926	32.212	-8.110	-8.110	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.810	0.882	31.422	-9.703	-9.703	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.808	-0.909	27.840	10.719	10.719	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.804	-0.894	26.982	10.413	10.413	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.844	-0.921	26.318	9.815	9.815	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.009	0.003	25.376	0.277	0.277	0.000	0.000	0.000	0.000
168	A	172	HIS	0	-0.021	-0.033	22.701	0.803	0.803	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.828	0.913	21.793	-10.712	-10.712	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.004	-0.014	22.106	0.435	0.435	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.005	0.004	18.791	0.306	0.306	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.888	0.921	14.726	-18.026	-18.026	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.897	0.947	17.280	-11.548	-11.548	0.000	0.000	0.000	0.000
174	A	178	ILE	0	0.004	-0.005	18.510	0.329	0.329	0.000	0.000	0.000	0.000
175	A	179	PHE	0	0.018	0.015	10.357	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.792	-0.883	13.686	19.729	19.729	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.784	0.884	14.155	-14.626	-14.626	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.005	-0.008	14.844	0.131	0.131	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.006	0.005	8.771	0.464	0.464	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.843	-0.888	10.575	17.057	17.057	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.034	-0.026	12.500	0.028	0.028	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.877	-0.943	9.320	22.482	22.482	0.000	0.000	0.000	0.000
183	A	187	CYS	0	-0.085	-0.024	11.223	-1.127	-1.127	0.000	0.000	0.000	0.000
184	A	188	VAL	0	-0.002	-0.002	10.268	-1.099	-1.099	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.931	0.963	9.575	-22.635	-22.635	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.009	0.003	6.343	-2.539	-2.539	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.012	-0.023	9.054	1.380	1.380	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.903	-0.929	11.403	18.039	18.039	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.919	-0.950	6.829	29.440	29.440	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.967	-0.974	8.085	27.522	27.522	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.904	-0.954	6.866	27.674	27.674	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.023	-0.009	3.475	-1.261	-0.396	0.024	-0.345	-0.544	0.002
193	A	197	GLU	-1	-0.998	-0.991	7.106	22.872	22.872	0.000	0.000	0.000	0.000

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