FMO DATABASE

FMODB ID: LN1V9

Calculation Name: 2NR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NR7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXB3

Base Structure: X-ray

Registration Date: 2023-09-24

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2180172.636469
FMO2-HF: Nuclear repulsion	2104289.511962
FMO2-HF: Total energy	-75883.124507
FMO2-MP2: Total energy	-76110.872663

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1:ASN)

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.
-3.742	-1.155	0.223	-0.985	-1.826	0.003

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.022

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	1	MET	0	0.006	0.030	2.972	-1.852	0.185	0.221	-0.796	-1.463	0.004
4	A	2	ALA	0	-0.026	-0.003	5.855	1.034	1.034	0.000	0.000	0.000	0.000
5	A	3	ASN	0	0.018	-0.007	9.558	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.071	0.032	11.847	0.215	0.215	0.000	0.000	0.000	0.000
7	A	5	LYS	1	0.929	0.949	14.972	0.877	0.877	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.020	-0.007	12.939	0.114	0.114	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.005	0.017	16.978	0.080	0.080	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.004	-0.004	18.863	0.074	0.074	0.000	0.000	0.000	0.000
11	A	9	PRO	0	0.038	0.017	20.606	0.054	0.054	0.000	0.000	0.000	0.000
12	A	10	TYR	0	-0.020	-0.022	22.110	0.042	0.042	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.002	-0.002	22.538	0.040	0.040	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.020	0.007	25.202	0.036	0.036	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.917	0.974	26.538	0.309	0.309	0.000	0.000	0.000	0.000
16	A	14	TRP	0	-0.071	-0.041	26.800	0.046	0.046	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.724	-0.838	28.566	-0.284	-0.284	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.028	0.019	31.113	0.017	0.017	0.000	0.000	0.000	0.000
19	A	17	GLY	0	-0.024	-0.007	32.581	0.019	0.019	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.021	-0.015	32.998	0.016	0.016	0.000	0.000	0.000	0.000
21	A	19	VAL	0	-0.016	-0.005	32.420	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	20	HIS	0	0.038	0.025	31.442	0.019	0.019	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.856	-0.915	34.471	-0.153	-0.153	0.000	0.000	0.000	0.000
24	A	22	PRO	0	0.010	-0.009	34.748	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	23	ALA	0	0.028	-0.010	35.563	0.007	0.007	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.951	-0.968	37.448	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.019	-0.002	39.718	0.008	0.008	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.028	-0.018	41.072	0.003	0.003	0.000	0.000	0.000	0.000
29	A	27	GLY	0	-0.066	-0.023	37.718	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	28	ALA	0	-0.002	0.016	37.976	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	29	THR	0	0.002	-0.005	35.945	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	30	ASN	0	-0.053	-0.021	37.475	0.013	0.013	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.855	0.922	36.877	0.186	0.186	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.020	0.009	37.300	0.012	0.012	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.050	-0.032	35.278	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	34	THR	0	-0.008	-0.011	34.490	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.108	-0.037	31.942	0.014	0.014	0.000	0.000	0.000	0.000
38	A	36	ALA	0	0.050	0.031	31.722	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.070	-0.065	29.055	0.008	0.008	0.000	0.000	0.000	0.000
40	A	38	TRP	0	0.009	0.012	27.645	0.012	0.012	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.873	0.905	29.779	0.290	0.290	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.843	0.920	31.657	0.252	0.252	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.036	-0.008	30.835	0.017	0.017	0.000	0.000	0.000	0.000
44	A	42	GLY	0	-0.003	0.000	31.946	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	43	TYR	0	-0.095	-0.048	28.132	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	44	ASP	-1	-0.867	-0.926	30.890	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.846	0.886	30.207	0.190	0.190	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.856	-0.906	30.477	-0.225	-0.225	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.018	0.006	27.485	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.850	-0.909	26.191	-0.312	-0.312	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.005	-0.005	27.030	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.861	-0.912	28.210	-0.214	-0.214	0.000	0.000	0.000	0.000
53	A	51	ILE	0	-0.018	0.020	26.580	0.010	0.010	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.867	-0.932	29.753	-0.234	-0.234	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.031	-0.019	30.891	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.915	-0.947	33.610	-0.173	-0.173	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.773	-0.888	35.523	-0.213	-0.213	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.001	0.004	28.629	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.740	0.847	31.786	0.205	0.205	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.023	-0.001	33.933	0.005	0.005	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.033	0.003	29.766	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.013	-0.012	28.847	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.835	-0.933	25.396	-0.362	-0.362	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.856	-0.943	22.696	-0.524	-0.524	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.830	-0.876	24.219	-0.360	-0.360	0.000	0.000	0.000	0.000
66	A	64	VAL	0	0.020	0.015	24.903	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.021	-0.016	18.341	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	66	ASN	0	-0.077	-0.057	20.547	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.833	0.905	22.157	0.331	0.331	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.001	0.013	24.337	0.019	0.019	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.004	-0.004	20.115	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.758	0.847	13.514	1.178	1.178	0.000	0.000	0.000	0.000
73	A	71	PRO	0	0.017	0.023	18.682	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	72	PHE	0	-0.005	-0.001	20.531	0.004	0.004	0.000	0.000	0.000	0.000
75	A	73	TYR	0	-0.047	-0.019	21.028	0.027	0.027	0.000	0.000	0.000	0.000
76	A	74	TRP	0	-0.023	-0.037	11.903	0.142	0.142	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.780	-0.896	15.100	-1.133	-1.133	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.841	0.944	16.706	0.392	0.392	0.000	0.000	0.000	0.000
79	A	77	TRP	0	-0.021	-0.032	15.810	0.045	0.045	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.861	0.918	12.638	0.575	0.575	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.065	0.028	11.689	-0.195	-0.195	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.819	-0.879	9.427	-1.865	-1.865	0.000	0.000	0.000	0.000
83	A	81	LEU	0	-0.045	-0.030	6.904	-0.742	-0.742	0.000	0.000	0.000	0.000
84	A	82	ILE	0	-0.027	0.004	7.887	0.148	0.148	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.842	-0.931	3.882	-2.404	-1.854	0.002	-0.189	-0.363	-0.001
86	A	84	SER	0	-0.001	0.019	6.558	0.040	0.040	0.000	0.000	0.000	0.000
87	A	85	GLN	0	0.040	-0.001	9.414	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.862	0.927	11.538	0.573	0.573	0.000	0.000	0.000	0.000
89	A	87	VAL	0	0.036	0.018	12.661	0.091	0.091	0.000	0.000	0.000	0.000
90	A	88	ALA	0	0.043	0.023	12.398	0.096	0.096	0.000	0.000	0.000	0.000
91	A	89	ASN	0	0.015	0.002	14.366	0.027	0.027	0.000	0.000	0.000	0.000
92	A	90	ILE	0	-0.015	0.002	17.208	0.071	0.071	0.000	0.000	0.000	0.000
93	A	91	LEU	0	0.044	0.026	15.593	0.074	0.074	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.005	0.009	16.569	0.062	0.062	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.784	-0.874	19.584	-0.350	-0.350	0.000	0.000	0.000	0.000
96	A	94	TRP	0	-0.002	0.005	22.160	0.041	0.041	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.008	0.000	21.763	0.040	0.040	0.000	0.000	0.000	0.000
98	A	96	TRP	0	-0.040	-0.022	23.740	0.023	0.023	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.045	0.020	25.386	0.029	0.029	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.038	-0.059	27.455	0.024	0.024	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.015	0.019	27.041	0.020	0.020	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.891	0.932	26.127	0.192	0.192	0.000	0.000	0.000	0.000
103	A	101	TYR	0	0.006	-0.001	26.437	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.007	0.005	24.284	0.005	0.005	0.000	0.000	0.000	0.000
105	A	103	ILE	0	-0.027	-0.010	21.052	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	104	VAL	0	0.015	-0.001	23.063	0.009	0.009	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.034	-0.006	25.704	0.023	0.023	0.000	0.000	0.000	0.000
108	A	106	PRO	0	0.041	0.012	20.235	0.020	0.020	0.000	0.000	0.000	0.000
109	A	107	GLN	0	0.010	-0.003	21.179	0.008	0.008	0.000	0.000	0.000	0.000
110	A	108	ARG	1	0.952	0.989	22.546	0.195	0.195	0.000	0.000	0.000	0.000
111	A	109	ILE	0	-0.088	-0.047	21.209	0.024	0.024	0.000	0.000	0.000	0.000
112	A	110	LEU	0	-0.005	0.004	17.002	0.017	0.017	0.000	0.000	0.000	0.000
113	A	111	GLY	0	-0.004	0.023	20.624	0.031	0.031	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.093	-0.051	19.336	0.031	0.031	0.000	0.000	0.000	0.000
115	A	113	GLN	0	-0.016	-0.020	22.793	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.014	0.006	23.988	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	115	ASP	-1	-0.850	-0.919	23.536	-0.220	-0.220	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.022	-0.020	24.539	0.001	0.001	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.052	-0.019	20.792	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	118	VAL	0	0.032	0.027	15.721	0.029	0.029	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.036	0.022	17.156	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	120	ASN	0	0.034	0.000	12.794	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.970	0.988	14.322	0.018	0.018	0.000	0.000	0.000	0.000
124	A	122	THR	0	0.038	0.015	16.553	0.041	0.041	0.000	0.000	0.000	0.000
125	A	123	LEU	0	0.043	0.021	11.083	0.014	0.014	0.000	0.000	0.000	0.000
126	A	124	GLN	0	-0.032	-0.013	10.939	0.033	0.033	0.000	0.000	0.000	0.000
127	A	125	ALA	0	-0.010	0.013	12.932	0.057	0.057	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.037	-0.027	11.926	0.025	0.025	0.000	0.000	0.000	0.000
129	A	127	ASN	0	-0.027	-0.045	7.242	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	128	SER	0	-0.063	-0.029	10.005	0.141	0.141	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.038	-0.005	12.327	0.067	0.067	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.772	-0.883	12.438	-0.315	-0.315	0.000	0.000	0.000	0.000
133	A	131	PRO	0	-0.022	-0.023	9.778	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	132	ASP	-1	-0.849	-0.920	12.885	-0.426	-0.426	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.917	-0.952	15.679	-0.095	-0.095	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.001	0.008	14.386	0.007	0.007	0.000	0.000	0.000	0.000
137	A	135	PHE	0	-0.039	-0.034	16.084	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.763	-0.866	17.903	-0.267	-0.267	0.000	0.000	0.000	0.000
139	A	137	SER	0	-0.015	0.001	20.710	0.032	0.032	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.045	-0.032	17.820	0.012	0.012	0.000	0.000	0.000	0.000
141	A	139	PHE	0	0.010	-0.010	21.938	0.019	0.019	0.000	0.000	0.000	0.000
142	A	140	ASP	-1	-0.868	-0.930	23.690	-0.173	-0.173	0.000	0.000	0.000	0.000
143	A	141	ALA	0	0.027	0.015	25.043	0.013	0.013	0.000	0.000	0.000	0.000
144	A	142	ARG	1	0.775	0.872	22.682	0.391	0.391	0.000	0.000	0.000	0.000
145	A	143	ARG	1	0.870	0.936	26.877	0.213	0.213	0.000	0.000	0.000	0.000
146	A	144	GLU	-1	-0.907	-0.952	29.667	-0.154	-0.154	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.025	-0.012	29.471	0.010	0.010	0.000	0.000	0.000	0.000
148	A	146	LEU	0	-0.010	-0.005	29.811	0.010	0.010	0.000	0.000	0.000	0.000
149	A	147	GLU	-1	-0.843	-0.929	32.865	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.819	-0.856	34.441	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	149	ILE	0	0.002	-0.007	33.566	0.012	0.012	0.000	0.000	0.000	0.000
152	A	150	THR	0	-0.045	-0.037	36.691	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	ALA	0	0.015	0.009	38.958	0.008	0.008	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.819	0.864	37.420	0.135	0.135	0.000	0.000	0.000	0.000
155	A	153	SER	0	-0.057	-0.008	40.911	0.005	0.005	0.000	0.000	0.000	0.000
156	A	154	ILE	0	0.008	-0.012	42.603	0.005	0.005	0.000	0.000	0.000	0.000
157	A	155	LYS	1	0.845	0.911	44.555	0.089	0.089	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.973	0.989	41.669	0.129	0.129	0.000	0.000	0.000	0.000
159	A	157	TYR	0	-0.015	-0.021	46.934	0.003	0.003	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.756	-0.881	48.901	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	159	ASP	-1	-0.825	-0.897	48.996	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	160	SER	0	-0.053	-0.019	51.224	0.002	0.002	0.000	0.000	0.000	0.000
163	A	161	ILE	0	-0.108	-0.047	52.926	0.003	0.003	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.022	0.028	54.744	0.003	0.003	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.792	0.863	55.046	0.075	0.075	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.834	0.904	49.591	0.079	0.079	0.000	0.000	0.000	0.000
167	A	165	ALA	0	-0.008	0.002	50.358	0.002	0.002	0.000	0.000	0.000	0.000
168	A	166	THR	0	-0.012	-0.029	52.162	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.808	-0.905	46.874	-0.101	-0.101	0.000	0.000	0.000	0.000
170	A	168	ARG	1	0.986	0.982	48.909	0.080	0.080	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.756	-0.820	50.103	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	170	LEU	0	0.039	0.021	46.164	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.001	0.014	44.114	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	172	ARG	1	0.870	0.935	45.780	0.093	0.093	0.000	0.000	0.000	0.000
175	A	173	HIS	0	0.004	0.010	47.291	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	174	THR	0	-0.016	-0.005	43.987	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	175	ASN	0	0.038	-0.002	38.510	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.882	0.942	39.591	0.101	0.101	0.000	0.000	0.000	0.000
179	A	177	ARG	1	0.831	0.920	41.198	0.132	0.132	0.000	0.000	0.000	0.000
180	A	178	PHE	0	0.003	-0.009	36.826	0.001	0.001	0.000	0.000	0.000	0.000
181	A	179	LEU	0	0.013	0.037	34.925	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.983	0.989	35.090	0.128	0.128	0.000	0.000	0.000	0.000
183	A	181	GLY	0	0.008	0.006	34.516	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	182	TRP	0	0.066	0.011	31.893	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	183	LEU	0	0.025	0.023	30.326	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	184	ASN	0	-0.029	-0.021	29.903	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	185	ARG	1	0.826	0.898	26.008	0.338	0.338	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.004	0.012	24.703	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.834	-0.934	25.003	-0.252	-0.252	0.000	0.000	0.000	0.000
190	A	188	ASP	-1	-0.868	-0.943	25.066	-0.298	-0.298	0.000	0.000	0.000	0.000
191	A	189	ILE	0	-0.005	0.006	20.331	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	190	ARG	1	0.730	0.848	20.205	0.224	0.224	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.793	0.895	19.975	0.247	0.247	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.035	0.012	16.989	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN)