FMO DATABASE

FMODB ID: 98982

Calculation Name: 3HP4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q1G1I7

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge	MIR=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2025462.09766
FMO2-HF: Nuclear repulsion	1952353.679461
FMO2-HF: Total energy	-73108.4182
FMO2-MP2: Total energy	-73318.634915

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
91.839	98.99	8.948	-7.975	-8.123	0.058

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.970

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	4	THR	0	0.042	0.021	1.843	-37.479	-34.688	7.215	-5.188	-4.818	0.061
4	A	5	ILE	0	-0.039	-0.029	4.087	-5.177	-4.968	0.004	-0.090	-0.123	0.001
5	A	6	LEU	0	0.011	0.010	7.674	-2.730	-2.730	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.013	-0.009	10.293	-1.584	-1.584	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.003	-0.006	13.601	-1.008	-1.008	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.072	0.022	16.374	-0.668	-0.668	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.823	-0.893	19.391	12.959	12.959	0.000	0.000	0.000	0.000
10	A	11	MIR	-1	-0.759	-0.875	22.430	11.645	11.645	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.083	-0.036	23.516	-0.149	-0.149	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.007	-0.009	18.495	0.259	0.259	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.025	0.000	19.642	0.724	0.724	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.025	-0.004	21.768	-0.314	-0.314	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.032	0.016	24.073	-0.396	-0.396	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.014	-0.009	27.220	-0.194	-0.194	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.088	-0.025	25.997	-0.323	-0.323	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.042	0.020	26.540	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.044	0.021	18.459	-0.301	-0.301	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.906	-0.971	21.397	13.772	13.772	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.929	-0.980	22.477	11.043	11.043	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.003	0.001	21.822	-0.258	-0.258	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.022	-0.006	15.977	0.885	0.885	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.008	0.013	14.384	0.462	0.462	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.851	0.936	15.771	-14.005	-14.005	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.037	-0.017	17.239	0.139	0.139	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.051	-0.020	13.851	-0.206	-0.206	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.012	-0.009	9.578	1.436	1.436	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.783	-0.888	13.748	16.408	16.408	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.785	0.894	15.699	-16.040	-16.040	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.037	-0.014	10.584	-0.440	-0.440	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.857	-0.927	12.111	22.919	22.919	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.090	-0.047	13.437	-0.588	-0.588	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.928	-0.965	13.773	15.576	15.576	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.080	-0.025	11.493	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.011	0.005	8.547	1.257	1.257	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.869	-0.934	2.756	34.860	36.987	0.291	-1.410	-1.008	-0.016
38	A	39	ILE	0	-0.053	-0.025	4.507	5.879	5.996	-0.001	-0.010	-0.106	0.000
39	A	40	VAL	0	-0.001	0.012	5.640	-4.569	-4.569	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.040	-0.016	7.016	2.405	2.405	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.028	0.023	7.439	-1.800	-1.800	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.014	-0.023	10.874	-0.621	-0.621	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.014	0.023	14.467	-0.589	-0.589	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.027	-0.016	16.136	-0.951	-0.951	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.040	-0.012	19.096	-0.292	-0.292	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.003	-0.020	22.608	-0.237	-0.237	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.008	0.005	25.851	-0.176	-0.176	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.828	-0.890	22.176	13.084	13.084	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.067	-0.034	25.377	-0.266	-0.266	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.050	-0.006	23.950	0.425	0.425	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.012	-0.014	24.189	0.372	0.372	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.060	-0.035	25.581	0.062	0.062	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.082	0.039	20.167	0.313	0.313	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.032	-0.021	20.746	0.590	0.590	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.868	0.931	22.085	-11.490	-11.490	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.859	0.916	18.749	-16.075	-16.075	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.010	0.010	14.607	0.404	0.404	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.816	-0.903	16.151	17.545	17.545	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.021	0.008	16.265	0.853	0.853	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.016	-0.004	13.813	0.655	0.655	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.032	-0.022	11.744	1.890	1.890	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.952	-0.968	11.250	20.827	20.827	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.077	-0.037	12.393	0.265	0.265	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.047	-0.047	8.577	-0.529	-0.529	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.952	-0.947	7.065	39.276	39.276	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.053	-0.009	5.609	7.065	7.065	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.083	0.011	2.703	-4.312	-2.513	1.440	-1.268	-1.971	0.012
68	A	69	HIS	0	-0.007	0.028	5.497	-4.571	-4.463	-0.001	-0.009	-0.097	0.000
69	A	70	VAL	0	-0.013	-0.005	8.079	0.441	0.441	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.007	-0.002	11.237	-1.442	-1.442	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.001	-0.008	13.809	-0.631	-0.631	0.000	0.000	0.000	0.000
72	A	73	GLH	0	0.000	-0.033	17.234	-0.332	-0.332	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.003	0.004	19.984	-0.470	-0.470	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.074	0.028	22.750	-0.118	-0.118	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.035	0.024	26.202	-0.561	-0.561	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.022	-0.043	26.857	-0.865	-0.865	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.787	-0.890	28.504	10.901	10.901	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.002	0.003	30.479	-0.387	-0.387	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.001	-0.010	31.224	-0.433	-0.433	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.908	0.963	31.742	-10.082	-10.082	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.028	0.030	35.350	-0.223	-0.223	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.046	-0.009	31.546	-0.198	-0.198	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.014	-0.013	34.692	0.064	0.064	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.089	0.050	31.426	0.240	0.240	0.000	0.000	0.000	0.000
85	A	86	LYS	1	1.000	1.009	31.361	-8.644	-8.644	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.888	0.949	30.243	-10.291	-10.291	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.024	0.029	27.362	0.290	0.290	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.072	0.035	26.991	0.298	0.298	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.065	-0.027	26.581	0.346	0.346	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.032	-0.029	25.506	0.262	0.262	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.038	0.012	22.180	0.561	0.561	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.011	0.006	21.640	0.765	0.765	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.039	-0.014	21.878	0.548	0.548	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.007	0.005	18.792	0.555	0.555	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.030	0.016	17.398	1.223	1.223	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.955	0.973	17.137	-12.742	-12.742	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.821	0.910	17.611	-15.300	-15.300	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.041	0.011	13.158	1.067	1.067	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.019	-0.012	13.032	0.846	0.846	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.063	-0.022	14.265	0.586	0.586	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.044	-0.014	11.875	-0.302	-0.302	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.058	-0.035	9.696	1.654	1.654	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.081	0.067	9.008	3.149	3.149	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.028	-0.012	9.258	-5.055	-5.055	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.023	-0.023	10.866	0.937	0.937	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.038	-0.011	13.611	-1.232	-1.232	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.039	-0.018	15.627	0.143	0.143	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.039	-0.002	18.880	-0.618	-0.618	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.862	-0.927	20.789	11.365	11.365	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.033	-0.008	23.074	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.043	-0.017	26.639	-0.638	-0.638	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.032	-0.004	30.290	0.105	0.105	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.067	0.031	32.867	-0.181	-0.181	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.009	0.009	36.426	0.055	0.055	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.012	-0.018	37.371	-0.353	-0.353	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.019	0.000	37.200	-0.254	-0.254	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.003	0.005	40.817	-0.088	-0.088	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.050	0.001	39.813	0.232	0.232	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.933	0.972	37.778	-8.074	-8.074	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.047	-0.006	34.651	0.194	0.194	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.070	0.030	35.123	0.186	0.186	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.958	0.983	34.064	-7.968	-7.968	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.095	-0.040	34.065	0.127	0.127	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.033	0.011	28.512	0.204	0.204	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.027	0.004	29.120	0.158	0.158	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.047	-0.033	29.065	0.285	0.285	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.040	-0.023	28.956	0.295	0.295	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.046	0.010	23.731	0.205	0.205	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.032	0.015	24.911	0.431	0.431	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.006	-0.006	26.597	0.104	0.104	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.001	0.009	22.424	0.110	0.110	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.052	-0.025	21.649	0.235	0.235	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.927	-0.964	23.018	11.134	11.134	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.992	-0.983	25.281	11.620	11.620	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.117	-0.086	20.418	0.417	0.417	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.009	0.003	18.252	0.353	0.353	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.006	0.019	17.434	0.848	0.848	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.036	0.025	16.070	-1.434	-1.434	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.003	-0.007	18.063	0.415	0.415	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.025	-0.002	14.578	0.029	0.029	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.039	0.005	20.299	-0.756	-0.756	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.038	-0.001	22.329	0.400	0.400	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.079	0.022	20.236	-0.454	-0.454	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.022	-0.008	24.192	-0.249	-0.249	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.050	-0.008	27.422	-0.513	-0.513	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.874	-0.914	28.574	10.281	10.281	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.010	-0.010	27.027	-0.251	-0.251	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.021	-0.029	30.400	-0.346	-0.346	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.039	-0.007	32.649	-0.257	-0.257	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.854	0.928	32.497	-9.913	-9.913	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.038	0.016	35.047	0.196	0.196	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.827	-0.910	35.429	9.011	9.011	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.034	-0.007	30.558	0.190	0.190	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.006	0.025	31.369	0.528	0.528	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.046	-0.029	30.103	-0.468	-0.468	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.017	-0.004	34.555	-0.098	-0.098	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.792	-0.866	34.110	9.335	9.335	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.055	-0.026	36.086	-0.096	-0.096	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.059	-0.025	32.430	0.056	0.056	0.000	0.000	0.000	0.000
160	A	161	HIS	1	0.765	0.846	28.576	-10.034	-10.034	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.087	0.045	26.651	-0.344	-0.344	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.039	-0.034	29.089	0.366	0.366	0.000	0.000	0.000	0.000
163	A	164	LYS	1	1.009	0.989	28.064	-10.233	-10.233	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.809	0.911	27.977	-8.848	-8.848	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.034	0.012	27.855	0.115	0.115	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.016	0.021	23.488	0.912	0.912	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.004	-0.009	23.122	0.552	0.552	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.015	0.016	23.317	0.240	0.240	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.061	0.032	20.938	0.198	0.198	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.824	0.908	18.348	-13.506	-13.506	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.832	-0.910	18.846	14.584	14.584	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.895	-0.950	19.924	12.864	12.864	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.029	-0.019	16.325	0.226	0.226	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.011	0.007	13.488	0.981	0.981	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.908	-0.952	15.183	15.292	15.292	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.062	-0.045	16.908	0.060	0.060	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.016	-0.010	11.218	0.453	0.453	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.988	1.002	12.183	-15.901	-15.901	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.942	0.961	13.235	-14.190	-14.190	0.000	0.000	0.000	0.000
180	A	181	TRP	0	-0.001	-0.003	11.149	0.171	0.171	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.007	-0.005	7.496	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.100	-0.037	10.429	-0.480	-0.480	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.077	-0.020	12.944	-1.105	-1.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)