FMO DATABASE

FMODB ID: K9N23

Calculation Name: 1NXM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NXM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GIQ0

Base Structure: X-ray

Registration Date: 2023-09-20

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2228205.184061
FMO2-HF: Nuclear repulsion	2152084.397316
FMO2-HF: Total energy	-76120.786745
FMO2-MP2: Total energy	-76347.94096

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:4:ASN)

Summations of interaction energy for fragment #1(A:4: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.
-4.608	-0.239	0.229	-2.007	-2.591	0.005

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.017

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	6	PHE	0	0.033	0.009	3.780	-2.462	-0.057	-0.040	-1.192	-1.173	-0.003
4	A	7	GLY	0	-0.023	-0.010	5.103	1.266	1.353	-0.001	-0.002	-0.084	0.000
5	A	8	LYS	1	0.856	0.949	3.034	-1.032	0.845	0.270	-0.813	-1.334	0.008
6	A	9	THR	0	0.002	-0.006	7.029	-0.842	-0.842	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.027	-0.011	9.497	0.000	0.000	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.013	-0.003	9.789	0.016	0.016	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.028	0.017	11.234	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.763	0.865	6.302	0.654	0.654	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.036	0.010	12.460	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.018	0.022	13.161	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.966	-0.991	15.312	-0.313	-0.313	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.016	0.021	17.584	0.043	0.043	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.006	0.004	18.214	0.030	0.030	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.041	0.025	19.607	0.006	0.006	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.010	-0.002	20.990	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.009	0.016	15.454	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.055	-0.020	14.961	0.030	0.030	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.775	-0.868	7.643	-2.132	-2.132	0.000	0.000	0.000	0.000
21	A	24	PHE	0	0.007	-0.015	10.863	0.180	0.180	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.825	-0.886	5.996	0.081	0.081	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.026	-0.033	8.331	0.195	0.195	0.000	0.000	0.000	0.000
24	A	27	PRO	0	-0.036	-0.022	8.981	0.155	0.155	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.003	0.016	8.435	-0.314	-0.314	0.000	0.000	0.000	0.000
26	A	29	HIS	0	0.002	-0.004	9.120	0.643	0.643	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.037	0.007	11.182	-0.276	-0.276	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.783	-0.875	9.929	1.078	1.078	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.011	-0.014	10.827	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.784	0.873	11.707	-0.711	-0.711	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.007	0.014	13.977	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	35	TRP	0	-0.046	-0.019	11.677	0.177	0.177	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.002	-0.001	14.017	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.803	0.887	12.628	0.378	0.378	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.927	-0.955	14.664	0.356	0.356	0.000	0.000	0.000	0.000
36	A	39	ASN	0	0.008	-0.002	15.458	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	40	PHE	0	0.037	0.018	16.261	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	41	GLN	0	0.044	0.024	18.746	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.990	1.000	20.499	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.954	-0.971	22.875	0.217	0.217	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.942	0.960	18.526	-0.469	-0.469	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.023	0.001	15.841	0.026	0.026	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.009	0.020	19.125	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.034	-0.023	21.032	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.058	-0.020	14.741	0.021	0.021	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.020	0.014	17.440	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	50	PHE	0	-0.023	-0.004	18.324	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.009	0.012	20.240	0.033	0.033	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.866	-0.958	23.711	0.022	0.022	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.023	-0.016	26.876	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.007	0.002	23.907	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	55	PHE	0	0.005	-0.024	23.774	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.014	0.005	28.953	0.009	0.009	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.874	-0.930	32.050	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.053	-0.018	32.384	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.756	0.885	31.638	0.095	0.095	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.009	-0.014	25.968	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.019	-0.014	27.907	0.016	0.016	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.070	-0.038	22.647	0.011	0.011	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.025	0.030	24.583	0.037	0.037	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.021	-0.008	22.027	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.059	-0.014	21.717	0.007	0.007	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.007	-0.005	20.540	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.030	-0.006	20.861	0.033	0.033	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.905	0.942	20.727	0.334	0.334	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.970	0.975	17.675	0.729	0.729	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.013	0.005	19.613	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.014	0.020	21.300	0.024	0.024	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.011	0.006	20.646	-0.086	-0.086	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.884	0.959	21.509	0.482	0.482	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.023	0.019	21.886	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.034	0.003	20.948	0.010	0.010	0.000	0.000	0.000	0.000
73	A	76	HIS	0	-0.047	-0.073	24.272	0.039	0.039	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.007	0.008	24.791	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.834	-0.912	26.499	-0.264	-0.264	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.018	-0.008	27.994	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	80	TRP	0	-0.026	-0.031	26.272	0.030	0.030	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.822	-0.897	23.778	-0.211	-0.211	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.823	0.896	21.285	0.367	0.367	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.020	0.002	15.334	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.011	-0.009	15.446	0.038	0.038	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.007	-0.017	14.134	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.006	0.013	12.654	0.019	0.019	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.022	-0.021	14.471	0.073	0.073	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.795	-0.902	15.852	-0.436	-0.436	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.028	-0.020	12.164	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	90	GLY	0	-0.004	0.006	11.876	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.928	0.946	8.787	2.264	2.264	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.013	-0.001	11.922	0.186	0.186	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.002	0.013	11.593	-0.346	-0.346	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.020	-0.011	12.399	0.223	0.223	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.032	0.007	14.086	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	96	TRP	0	-0.032	-0.023	13.076	0.035	0.035	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.054	0.024	19.041	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.762	-0.846	22.294	-0.298	-0.298	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.021	0.013	24.080	0.014	0.014	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.749	0.853	23.034	0.324	0.324	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.939	-0.990	29.033	-0.171	-0.171	0.000	0.000	0.000	0.000
99	A	102	GLY	0	-0.027	-0.020	30.783	0.010	0.010	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.975	-0.997	28.967	-0.189	-0.189	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.038	-0.030	24.152	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.028	0.009	25.342	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.006	-0.010	26.117	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.051	-0.024	21.540	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.046	-0.039	19.306	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.063	-0.060	9.724	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.015	-0.010	13.646	0.076	0.076	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.021	0.003	8.294	-0.522	-0.522	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.004	0.010	6.866	0.247	0.247	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.002	0.012	7.701	-0.417	-0.417	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.752	-0.884	6.351	-3.510	-3.510	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.005	0.001	9.735	0.182	0.182	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.015	-0.008	6.259	0.177	0.177	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.829	0.918	4.908	4.724	4.724	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.019	-0.007	8.847	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.001	-0.006	10.933	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	120	PHE	0	-0.007	-0.003	14.158	0.077	0.077	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.011	-0.005	17.484	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.018	-0.001	19.772	0.039	0.039	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.964	0.983	23.073	0.143	0.143	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.018	-0.028	26.291	0.013	0.013	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.038	-0.007	20.470	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.007	0.002	23.423	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.006	-0.015	18.911	-0.097	-0.097	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.049	0.005	19.254	0.066	0.066	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.073	-0.035	16.522	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	130	GLN	0	0.038	0.025	16.637	0.032	0.032	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.078	-0.028	15.960	-0.160	-0.160	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.016	0.006	11.481	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	133	SER	0	-0.074	-0.043	13.486	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.881	-0.950	15.223	-0.524	-0.524	0.000	0.000	0.000	0.000
132	A	135	PHE	0	-0.004	-0.019	17.701	0.063	0.063	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.004	0.028	15.047	-0.084	-0.084	0.000	0.000	0.000	0.000
134	A	137	ALA	0	0.023	0.024	17.407	0.064	0.064	0.000	0.000	0.000	0.000
135	A	138	TYR	0	0.047	0.028	16.433	0.007	0.007	0.000	0.000	0.000	0.000
136	A	139	SER	0	0.014	0.003	18.014	0.069	0.069	0.000	0.000	0.000	0.000
137	A	140	TYR	0	0.031	0.019	18.654	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.017	0.006	20.833	0.041	0.041	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.012	-0.016	22.926	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	143	ASN	0	-0.002	-0.008	25.687	0.004	0.004	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.794	-0.899	28.317	-0.106	-0.106	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.025	-0.002	30.694	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	146	TRP	0	-0.001	0.001	33.079	0.007	0.007	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.066	0.023	34.779	0.012	0.012	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.020	-0.012	37.953	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.951	-0.981	39.587	-0.102	-0.102	0.000	0.000	0.000	0.000
147	A	150	LEU	0	0.036	0.010	33.858	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.964	0.997	35.738	0.143	0.143	0.000	0.000	0.000	0.000
149	A	152	PRO	0	-0.083	-0.062	36.312	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.876	0.960	34.159	0.138	0.138	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.002	0.019	30.829	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.021	0.002	30.077	0.010	0.010	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.021	-0.016	28.699	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.000	0.004	25.874	0.016	0.016	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.059	-0.043	27.069	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	159	TYR	0	-0.016	-0.030	23.595	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.048	0.033	24.335	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.795	-0.874	26.874	-0.340	-0.340	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.040	-0.027	26.472	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.137	-0.088	26.718	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.000	0.010	23.470	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.935	-0.955	20.811	-0.662	-0.662	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.017	-0.001	18.745	-0.077	-0.077	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.908	0.946	17.831	0.701	0.701	0.000	0.000	0.000	0.000
165	A	168	TRP	0	0.010	-0.010	17.412	-0.136	-0.136	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.977	-0.983	14.847	-1.306	-1.306	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.003	-0.009	17.494	0.067	0.067	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.034	0.019	20.995	0.023	0.023	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.943	-0.975	23.691	-0.535	-0.535	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.960	-0.979	24.050	-0.480	-0.480	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.057	-0.013	23.671	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.880	-0.932	24.450	-0.340	-0.340	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.015	0.001	25.556	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.072	-0.028	27.621	0.034	0.034	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.816	-0.932	30.291	-0.260	-0.260	0.000	0.000	0.000	0.000
176	A	179	ALA	0	-0.057	-0.024	31.858	0.004	0.004	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.781	-0.891	26.786	-0.384	-0.384	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.829	-0.906	29.584	-0.373	-0.373	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.106	-0.055	31.324	0.012	0.012	0.000	0.000	0.000	0.000
180	A	183	HIS	0	-0.016	0.019	28.833	0.026	0.026	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.013	0.017	32.249	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.071	0.017	30.861	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	186	LEU	0	0.067	0.025	27.695	0.018	0.018	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.798	0.881	30.733	0.249	0.249	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.890	-0.923	34.075	-0.210	-0.210	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.029	0.004	30.374	0.009	0.009	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.923	0.962	33.686	0.179	0.179	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.032	-0.015	32.156	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.001	0.012	29.408	0.017	0.017	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.983	0.997	32.357	0.135	0.135	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.967	0.965	30.659	0.150	0.150	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.958	-0.975	34.752	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.848	-0.931	34.272	-0.154	-0.154	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.031	-0.003	29.249	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)