FMO DATABASE

FMODB ID: 4LJ3N

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	OptAll
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	-1960302.76136
FMO2-HF: Nuclear repulsion	1883937.947684
FMO2-HF: Total energy	-76364.813676
FMO2-MP2: Total energy	-76587.342604

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.
64.465	67.434	0.094	-1.321	-1.742	0.01

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 : -0.940 / q_NPA : -0.978

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	0.008	0.002	3.876	-1.399	0.254	-0.006	-0.754	-0.893	0.004
4	A	8	PRO	0	0.009	0.020	5.226	-3.110	-3.110	0.000	0.000	0.000	0.000
5	A	9	TYR	0	-0.023	-0.029	7.874	-2.064	-2.064	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.848	0.907	10.382	-25.061	-25.061	0.000	0.000	0.000	0.000
7	A	11	ALA	0	-0.023	0.010	12.972	-1.010	-1.010	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.013	0.006	16.161	-0.419	-0.419	0.000	0.000	0.000	0.000
9	A	13	VAL	0	-0.009	-0.018	19.581	-0.227	-0.227	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.039	-0.030	23.017	-0.195	-0.195	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.006	0.002	26.623	-0.141	-0.141	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.816	-0.876	29.002	9.945	9.945	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.019	-0.029	32.242	-0.371	-0.371	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.032	0.014	34.461	0.130	0.130	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.004	0.020	36.804	-0.251	-0.251	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.019	-0.001	39.564	0.105	0.105	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.049	-0.036	41.973	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.009	0.003	45.491	0.092	0.092	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.004	-0.005	48.160	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.026	-0.029	51.298	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.960	-0.972	54.458	5.417	5.417	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.023	-0.020	56.606	-0.152	-0.152	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.011	-0.005	58.736	0.059	0.059	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.044	-0.020	56.818	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.790	-0.906	60.958	4.869	4.869	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.026	-0.023	57.477	0.012	0.012	0.000	0.000	0.000	0.000
27	A	31	TYR	0	0.037	0.021	61.088	0.043	0.043	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.029	0.014	64.269	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.041	0.002	57.814	0.047	0.047	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.816	-0.923	60.790	4.957	4.957	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.806	0.909	61.710	-4.752	-4.752	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.043	-0.019	63.293	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.067	-0.040	57.096	0.030	0.030	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.000	0.004	59.029	0.016	0.016	0.000	0.000	0.000	0.000
35	A	39	ASN	0	-0.039	-0.035	56.354	0.032	0.032	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.044	0.005	55.396	0.128	0.128	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.790	-0.876	54.471	5.676	5.676	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.037	-0.040	56.154	0.103	0.103	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.754	-0.859	58.129	5.096	5.096	0.000	0.000	0.000	0.000
40	A	44	PRO	0	-0.087	-0.034	58.691	0.086	0.086	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.894	-0.934	59.900	4.981	4.981	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.116	-0.064	56.458	0.113	0.113	0.000	0.000	0.000	0.000
43	A	47	PHE	0	-0.032	-0.038	50.264	0.170	0.170	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.005	0.006	54.092	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.054	-0.035	54.269	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.012	-0.005	55.149	0.001	0.001	0.000	0.000	0.000	0.000
47	A	51	ILE	0	0.005	0.000	50.448	0.131	0.131	0.000	0.000	0.000	0.000
48	A	52	PHE	0	0.017	0.004	50.547	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.861	0.892	49.114	-5.884	-5.884	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.038	-0.020	46.958	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.726	-0.846	45.212	6.969	6.969	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.006	0.013	43.458	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.023	0.006	40.695	-0.122	-0.122	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.863	0.902	41.822	-7.162	-7.162	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.053	-0.013	41.163	0.146	0.146	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.011	-0.007	44.194	-0.206	-0.206	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.031	-0.029	45.654	0.137	0.137	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.024	0.025	47.592	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.019	0.005	50.514	0.061	0.061	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.029	0.011	50.100	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	65	LYS	1	1.013	1.003	55.312	-5.184	-5.184	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.007	0.004	55.121	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.053	0.041	55.934	0.027	0.027	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.922	0.960	48.907	-6.176	-6.176	0.000	0.000	0.000	0.000
65	A	69	MET	0	0.027	0.023	49.108	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.019	-0.001	44.996	0.119	0.119	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.023	-0.018	43.612	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	72	THR	0	0.019	0.011	41.234	0.241	0.241	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.041	0.013	39.827	-0.197	-0.197	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.022	0.002	38.384	0.116	0.116	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.899	0.931	32.466	-9.080	-9.080	0.000	0.000	0.000	0.000
72	A	76	SER	0	0.070	0.038	32.947	0.212	0.212	0.000	0.000	0.000	0.000
73	A	77	THR	0	0.069	0.011	34.820	-0.263	-0.263	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.811	-0.890	36.611	7.639	7.639	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.811	-0.905	37.021	7.891	7.891	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.036	0.018	39.036	-0.261	-0.261	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.018	-0.015	40.203	-0.283	-0.283	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.793	0.881	39.780	-7.900	-7.900	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.035	0.023	43.340	-0.199	-0.199	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.026	0.007	44.696	-0.197	-0.197	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.913	0.962	45.409	-6.921	-6.921	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.853	0.933	46.575	-6.669	-6.669	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.020	0.021	47.348	-0.145	-0.145	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.025	0.008	50.165	-0.150	-0.150	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.905	0.952	52.653	-5.933	-5.933	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.026	-0.020	53.215	-0.132	-0.132	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.050	0.012	53.739	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.918	0.969	56.263	-5.570	-5.570	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.840	0.942	58.449	-5.276	-5.276	0.000	0.000	0.000	0.000
90	A	94	TYR	0	0.009	-0.012	59.028	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.072	0.049	61.894	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	96	MET	0	-0.040	0.004	56.739	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	97	GLN	0	-0.001	-0.014	60.786	0.046	0.046	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.009	-0.015	54.653	0.068	0.068	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.058	0.033	58.767	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.027	0.016	56.494	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.893	0.943	51.246	-5.745	-5.745	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.042	0.043	50.707	0.030	0.030	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.974	0.978	47.454	-6.160	-6.160	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.027	0.008	42.852	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.041	-0.024	42.409	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.059	0.037	36.210	-0.118	-0.118	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.049	-0.026	39.737	0.035	0.035	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.020	-0.003	34.895	0.187	0.187	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.031	0.009	31.310	-0.177	-0.177	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.005	0.013	32.075	0.175	0.175	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.004	-0.008	27.550	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.027	-0.032	26.279	0.115	0.115	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.028	0.000	21.087	0.054	0.054	0.000	0.000	0.000	0.000
110	A	114	ASN	0	-0.034	-0.019	18.194	-0.653	-0.653	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.024	-0.012	15.437	0.318	0.318	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.074	-0.043	13.787	0.143	0.143	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.001	0.011	10.577	1.449	1.449	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.012	0.005	13.011	-1.402	-1.402	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.016	-0.012	13.908	0.947	0.947	0.000	0.000	0.000	0.000
116	A	120	ASN	0	-0.007	-0.011	15.174	-1.612	-1.612	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.005	-0.007	16.996	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.802	-0.884	20.451	12.096	12.096	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.794	0.894	13.371	-19.133	-19.133	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.041	0.002	18.085	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.004	-0.001	19.435	-0.318	-0.318	0.000	0.000	0.000	0.000
122	A	126	PHE	0	-0.058	-0.010	22.089	-0.576	-0.576	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.021	-0.010	17.158	0.134	0.134	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.055	-0.015	19.326	0.189	0.189	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.838	-0.925	22.121	10.017	10.017	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.092	-0.048	25.555	0.091	0.091	0.000	0.000	0.000	0.000
127	A	131	ASN	0	-0.075	-0.060	25.105	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	132	MET	0	-0.011	0.005	27.290	-0.432	-0.432	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.053	-0.054	23.965	0.071	0.071	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.866	-0.936	27.395	9.156	9.156	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.031	0.022	27.658	-0.219	-0.219	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.914	-0.943	29.668	8.707	8.707	0.000	0.000	0.000	0.000
133	A	137	GLN	0	-0.137	-0.075	32.762	-0.492	-0.492	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.033	-0.033	28.233	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.001	0.019	28.325	0.224	0.224	0.000	0.000	0.000	0.000
136	A	140	GLY	0	-0.010	-0.021	25.264	0.420	0.420	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.022	0.007	21.724	-0.281	-0.281	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.020	-0.010	25.146	0.138	0.138	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.028	0.004	24.551	0.181	0.181	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.836	0.914	26.635	-9.111	-9.111	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.009	0.023	23.048	0.121	0.121	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.816	-0.917	28.025	9.141	9.141	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.873	-0.911	27.029	10.777	10.777	0.000	0.000	0.000	0.000
144	A	148	PRO	0	0.035	0.009	26.220	0.416	0.416	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.949	0.974	29.197	-8.294	-8.294	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.051	-0.022	27.555	-0.298	-0.298	0.000	0.000	0.000	0.000
147	A	151	VAL	0	0.000	-0.003	29.505	0.036	0.036	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.012	-0.009	23.344	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.016	-0.003	26.788	-0.224	-0.224	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.031	0.011	20.245	0.217	0.217	0.000	0.000	0.000	0.000
151	A	155	PHE	0	0.018	-0.003	22.213	-0.374	-0.374	0.000	0.000	0.000	0.000
152	A	156	SER	0	0.084	0.042	19.526	0.451	0.451	0.000	0.000	0.000	0.000
153	A	157	SER	0	-0.010	-0.006	18.272	0.572	0.572	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.082	0.059	17.376	0.391	0.391	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.898	0.971	18.111	-11.434	-11.434	0.000	0.000	0.000	0.000
156	A	160	MET	0	0.009	-0.001	21.150	0.161	0.161	0.000	0.000	0.000	0.000
157	A	161	VAL	0	-0.045	-0.017	23.471	-0.285	-0.285	0.000	0.000	0.000	0.000
158	A	162	ILE	0	0.014	0.017	24.155	0.108	0.108	0.000	0.000	0.000	0.000
159	A	163	THR	0	0.005	0.006	28.107	-0.388	-0.388	0.000	0.000	0.000	0.000
160	A	164	GLY	0	0.025	0.004	31.658	0.118	0.118	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.016	0.028	30.367	-0.144	-0.144	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.793	0.866	32.524	-8.058	-8.058	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.788	0.870	31.044	-9.674	-9.674	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.805	-0.900	27.947	10.529	10.529	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.798	-0.886	26.649	10.384	10.384	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.846	-0.926	26.189	9.756	9.756	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.026	0.012	25.323	0.245	0.245	0.000	0.000	0.000	0.000
168	A	172	HIS	0	-0.016	-0.023	22.626	0.783	0.783	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.850	0.923	21.589	-10.636	-10.636	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.003	-0.007	22.101	0.424	0.424	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.016	0.003	18.939	0.299	0.299	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.860	0.914	14.612	-17.811	-17.811	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.846	0.912	17.467	-11.361	-11.361	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.007	-0.011	18.926	0.183	0.183	0.000	0.000	0.000	0.000
175	A	179	PHE	0	0.018	0.014	10.659	0.012	0.012	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.801	-0.888	13.552	19.568	19.568	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.779	0.881	13.931	-14.592	-14.592	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.013	-0.002	14.694	0.022	0.022	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.010	0.012	8.596	0.607	0.607	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.845	-0.898	10.523	17.215	17.215	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.012	-0.010	12.681	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.865	-0.926	9.648	22.360	22.360	0.000	0.000	0.000	0.000
183	A	187	CYS	0	-0.079	-0.025	11.288	-1.267	-1.267	0.000	0.000	0.000	0.000
184	A	188	VAL	0	-0.005	-0.013	9.891	-1.174	-1.174	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.889	0.930	9.382	-22.950	-22.950	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.023	0.010	6.165	-2.446	-2.446	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.031	-0.033	8.811	1.323	1.323	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.881	-0.923	11.261	17.656	17.656	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.852	-0.906	6.736	27.074	27.074	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.963	-0.972	8.278	27.617	27.617	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.884	-0.932	6.597	29.090	29.090	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.027	-0.012	3.073	-3.521	-2.205	0.100	-0.567	-0.849	0.006
193	A	197	GLU	-1	-0.987	-0.980	7.095	22.540	22.540	0.000	0.000	0.000	0.000

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