FMO DATABASE

FMODB ID: MNM9Z

Calculation Name: 3HNR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HNR

Chain ID: A

ChEMBL ID:

UniProt ID: Q6HDF0

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2243144.28239
FMO2-HF: Nuclear repulsion	2166234.015826
FMO2-HF: Total energy	-76910.266563
FMO2-MP2: Total energy	-77137.812812

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:24:ASP)

Summations of interaction energy for fragment #1(A:24: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.
18.233	21.259	0.165	-1.033	-2.158	0.006

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.891 / q_NPA : -0.951

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	26	GLN	0	-0.039	-0.028	3.073	-14.718	-12.609	0.098	-0.822	-1.385	0.005
4	A	27	TYR	0	-0.017	-0.014	3.065	-5.200	-4.283	0.067	-0.211	-0.773	0.001
5	A	28	LYS	1	0.973	0.996	4.830	-37.101	-37.101	0.000	0.000	0.000	0.000
6	A	29	GLU	-1	-0.917	-0.975	5.488	21.625	21.625	0.000	0.000	0.000	0.000
7	A	30	VAL	0	0.017	0.021	7.361	-1.920	-1.920	0.000	0.000	0.000	0.000
8	A	31	PHE	0	0.008	0.019	4.849	-1.863	-1.863	0.000	0.000	0.000	0.000
9	A	32	ALA	0	0.008	0.013	8.130	0.142	0.142	0.000	0.000	0.000	0.000
10	A	33	HIS	0	-0.028	-0.023	10.295	-1.358	-1.358	0.000	0.000	0.000	0.000
11	A	34	TYR	0	0.019	0.049	9.701	-1.488	-1.488	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-0.841	-0.944	11.820	21.077	21.077	0.000	0.000	0.000	0.000
13	A	36	ASP	-1	-0.869	-0.930	14.547	16.875	16.875	0.000	0.000	0.000	0.000
14	A	37	ILE	0	-0.020	-0.029	13.005	-1.329	-1.329	0.000	0.000	0.000	0.000
15	A	38	LEU	0	-0.052	-0.028	14.351	-0.964	-0.964	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.919	-0.956	17.584	13.726	13.726	0.000	0.000	0.000	0.000
17	A	40	ASP	-1	-0.911	-0.964	19.847	12.476	12.476	0.000	0.000	0.000	0.000
18	A	41	VAL	0	0.009	-0.009	19.414	-0.686	-0.686	0.000	0.000	0.000	0.000
19	A	42	VAL	0	-0.013	0.002	21.269	-0.703	-0.703	0.000	0.000	0.000	0.000
20	A	43	ASN	0	0.000	-0.010	23.613	-0.642	-0.642	0.000	0.000	0.000	0.000
21	A	44	LYS	1	0.837	0.957	23.977	-12.844	-12.844	0.000	0.000	0.000	0.000
22	A	45	SER	0	0.010	0.015	26.184	-0.363	-0.363	0.000	0.000	0.000	0.000
23	A	46	PHE	0	-0.031	-0.029	28.138	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	47	GLY	0	0.037	0.019	31.370	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	48	ASN	0	-0.074	-0.040	31.544	0.342	0.342	0.000	0.000	0.000	0.000
26	A	49	VAL	0	0.049	0.005	25.713	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	50	LEU	0	-0.036	-0.011	27.621	0.003	0.003	0.000	0.000	0.000	0.000
28	A	51	GLU	-1	-0.789	-0.884	19.609	14.890	14.890	0.000	0.000	0.000	0.000
29	A	52	PHE	0	-0.021	-0.025	22.694	-0.149	-0.149	0.000	0.000	0.000	0.000
30	A	53	GLY	0	-0.021	-0.005	18.938	0.428	0.428	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.018	0.005	17.786	0.665	0.665	0.000	0.000	0.000	0.000
32	A	55	GLY	0	0.069	0.039	15.421	0.857	0.857	0.000	0.000	0.000	0.000
33	A	56	THR	0	-0.047	-0.048	12.499	-0.662	-0.662	0.000	0.000	0.000	0.000
34	A	57	GLY	0	0.050	0.008	15.634	-0.161	-0.161	0.000	0.000	0.000	0.000
35	A	58	ASN	0	-0.049	-0.045	11.539	-1.325	-1.325	0.000	0.000	0.000	0.000
36	A	59	LEU	0	0.069	0.037	15.976	-0.359	-0.359	0.000	0.000	0.000	0.000
37	A	60	THR	0	0.014	-0.038	18.299	-0.454	-0.454	0.000	0.000	0.000	0.000
38	A	61	ASN	0	-0.003	-0.001	17.374	-1.263	-1.263	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.905	0.956	15.979	-18.333	-18.333	0.000	0.000	0.000	0.000
40	A	63	LEU	0	0.019	0.016	21.078	-0.645	-0.645	0.000	0.000	0.000	0.000
41	A	64	LEU	0	-0.036	-0.022	23.666	-0.589	-0.589	0.000	0.000	0.000	0.000
42	A	65	LEU	0	-0.040	-0.009	21.121	-0.488	-0.488	0.000	0.000	0.000	0.000
43	A	66	ALA	0	-0.050	-0.012	25.131	-0.408	-0.408	0.000	0.000	0.000	0.000
44	A	67	GLY	0	-0.041	-0.024	26.966	-0.408	-0.408	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.810	0.919	27.087	-11.250	-11.250	0.000	0.000	0.000	0.000
46	A	69	THR	0	0.009	0.008	29.239	0.152	0.152	0.000	0.000	0.000	0.000
47	A	70	VAL	0	-0.021	-0.004	24.707	0.034	0.034	0.000	0.000	0.000	0.000
48	A	71	TYR	0	-0.012	-0.004	27.890	-0.230	-0.230	0.000	0.000	0.000	0.000
49	A	72	GLY	0	0.023	0.012	24.766	0.232	0.232	0.000	0.000	0.000	0.000
50	A	73	ILE	0	-0.017	-0.001	23.909	-0.454	-0.454	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.810	-0.925	18.799	16.374	16.374	0.000	0.000	0.000	0.000
52	A	75	PRO	0	0.100	0.082	20.749	-0.339	-0.339	0.000	0.000	0.000	0.000
53	A	76	SER	0	0.043	0.030	17.501	-0.500	-0.500	0.000	0.000	0.000	0.000
54	A	77	ARG	1	1.014	0.984	20.483	-11.449	-11.449	0.000	0.000	0.000	0.000
55	A	78	GLU	-1	-0.956	-0.980	14.855	18.298	18.298	0.000	0.000	0.000	0.000
56	A	79	MET	0	-0.002	0.002	12.620	0.599	0.599	0.000	0.000	0.000	0.000
57	A	80	ARG	1	0.767	0.838	17.636	-12.383	-12.383	0.000	0.000	0.000	0.000
58	A	81	MET	0	-0.100	-0.033	19.970	-0.631	-0.631	0.000	0.000	0.000	0.000
59	A	82	ILE	0	0.061	0.023	14.279	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	83	ALA	0	0.027	0.021	18.186	0.059	0.059	0.000	0.000	0.000	0.000
61	A	84	LYS	1	0.872	0.946	19.671	-12.335	-12.335	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.952	-0.974	19.487	13.236	13.236	0.000	0.000	0.000	0.000
63	A	86	LYS	1	0.817	0.915	13.719	-20.394	-20.394	0.000	0.000	0.000	0.000
64	A	87	LEU	0	-0.048	-0.009	20.025	-0.279	-0.279	0.000	0.000	0.000	0.000
65	A	88	PRO	0	0.015	0.012	22.733	-0.239	-0.239	0.000	0.000	0.000	0.000
66	A	89	LYS	1	0.972	0.978	25.460	-11.826	-11.826	0.000	0.000	0.000	0.000
67	A	90	GLU	-1	-0.970	-0.983	28.629	9.326	9.326	0.000	0.000	0.000	0.000
68	A	91	PHE	0	-0.021	-0.009	23.908	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.027	-0.012	28.120	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	93	ILE	0	-0.003	-0.011	22.012	0.229	0.229	0.000	0.000	0.000	0.000
71	A	94	THR	0	0.009	0.009	26.623	0.047	0.047	0.000	0.000	0.000	0.000
72	A	95	GLU	-1	-0.930	-0.954	25.284	11.727	11.727	0.000	0.000	0.000	0.000
73	A	96	GLY	0	0.021	0.026	26.414	0.032	0.032	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.828	-0.939	24.770	11.600	11.600	0.000	0.000	0.000	0.000
75	A	98	PHE	0	0.031	-0.001	20.486	-0.363	-0.363	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.013	0.013	25.917	-0.431	-0.431	0.000	0.000	0.000	0.000
77	A	100	SER	0	0.001	-0.004	28.992	-0.607	-0.607	0.000	0.000	0.000	0.000
78	A	101	PHE	0	-0.026	-0.002	28.643	0.298	0.298	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.915	-0.950	30.649	8.899	8.899	0.000	0.000	0.000	0.000
80	A	103	VAL	0	-0.015	-0.012	31.898	0.259	0.259	0.000	0.000	0.000	0.000
81	A	104	PRO	0	-0.006	0.004	31.162	-0.234	-0.234	0.000	0.000	0.000	0.000
82	A	105	THR	0	0.009	-0.014	34.154	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	106	SER	0	-0.034	0.014	36.682	-0.197	-0.197	0.000	0.000	0.000	0.000
84	A	107	ILE	0	-0.005	-0.001	31.154	0.165	0.165	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.839	-0.917	32.903	8.495	8.495	0.000	0.000	0.000	0.000
86	A	109	THR	0	-0.087	-0.040	28.359	0.158	0.158	0.000	0.000	0.000	0.000
87	A	110	ILE	0	0.018	0.014	26.187	0.111	0.111	0.000	0.000	0.000	0.000
88	A	111	VAL	0	0.018	-0.007	22.458	0.115	0.115	0.000	0.000	0.000	0.000
89	A	112	SER	0	0.010	0.003	19.933	0.128	0.128	0.000	0.000	0.000	0.000
90	A	113	THR	0	0.015	0.006	15.484	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	114	TYR	0	-0.036	-0.043	10.685	0.606	0.606	0.000	0.000	0.000	0.000
92	A	115	ALA	0	0.036	0.016	14.455	0.459	0.459	0.000	0.000	0.000	0.000
93	A	116	PHE	0	0.048	0.010	17.170	-0.413	-0.413	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.869	0.924	14.163	-18.904	-18.904	0.000	0.000	0.000	0.000
95	A	118	HIS	0	-0.048	-0.013	15.122	0.525	0.525	0.000	0.000	0.000	0.000
96	A	119	LEU	0	-0.009	0.002	19.531	-0.519	-0.519	0.000	0.000	0.000	0.000
97	A	120	THR	0	0.025	0.013	23.019	0.024	0.024	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.781	-0.915	24.900	11.608	11.608	0.000	0.000	0.000	0.000
99	A	122	ASP	-1	-0.914	-0.954	26.862	9.393	9.393	0.000	0.000	0.000	0.000
100	A	123	GLU	-1	-0.882	-0.944	25.807	11.078	11.078	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.783	0.896	22.233	-12.900	-12.900	0.000	0.000	0.000	0.000
102	A	125	ASN	0	0.044	0.011	27.148	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	126	VAL	0	-0.018	0.006	30.785	-0.286	-0.286	0.000	0.000	0.000	0.000
104	A	127	ALA	0	-0.005	-0.007	27.738	-0.210	-0.210	0.000	0.000	0.000	0.000
105	A	128	ILE	0	0.006	0.000	27.083	-0.190	-0.190	0.000	0.000	0.000	0.000
106	A	129	ALA	0	0.015	0.013	30.624	-0.235	-0.235	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.814	0.894	32.201	-9.574	-9.574	0.000	0.000	0.000	0.000
108	A	131	TYR	0	-0.010	-0.023	26.919	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	132	SER	0	-0.032	-0.018	32.499	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	133	GLN	0	-0.051	-0.026	35.200	-0.125	-0.125	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.055	-0.026	32.920	-0.200	-0.200	0.000	0.000	0.000	0.000
112	A	135	LEU	0	-0.012	0.022	31.451	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	136	ASN	0	0.034	0.013	35.933	-0.220	-0.220	0.000	0.000	0.000	0.000
114	A	137	LYS	1	1.004	0.999	37.554	-7.178	-7.178	0.000	0.000	0.000	0.000
115	A	138	GLY	0	-0.049	-0.029	37.153	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	139	GLY	0	0.020	0.022	34.529	0.174	0.174	0.000	0.000	0.000	0.000
117	A	140	LYS	1	0.778	0.851	29.582	-10.214	-10.214	0.000	0.000	0.000	0.000
118	A	141	ILE	0	-0.007	0.009	26.167	0.060	0.060	0.000	0.000	0.000	0.000
119	A	142	VAL	0	-0.008	0.006	23.056	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	143	PHE	0	-0.026	0.007	21.138	0.267	0.267	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.054	0.033	17.111	-0.156	-0.156	0.000	0.000	0.000	0.000
122	A	145	ASP	-1	-0.790	-0.892	15.671	17.824	17.824	0.000	0.000	0.000	0.000
123	A	146	THR	0	0.000	-0.003	13.221	0.133	0.133	0.000	0.000	0.000	0.000
124	A	147	ILE	0	-0.050	-0.016	15.645	-0.611	-0.611	0.000	0.000	0.000	0.000
125	A	148	PHE	0	0.003	-0.003	15.267	0.241	0.241	0.000	0.000	0.000	0.000
126	A	149	ALA	0	0.018	0.019	20.925	-0.525	-0.525	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.848	-0.944	23.788	11.059	11.059	0.000	0.000	0.000	0.000
128	A	151	GLN	0	-0.055	-0.052	23.442	0.289	0.289	0.000	0.000	0.000	0.000
129	A	152	ASP	-1	-0.900	-0.935	23.593	11.928	11.928	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.025	-0.021	21.258	0.510	0.510	0.000	0.000	0.000	0.000
131	A	154	TYR	0	-0.051	-0.035	17.542	0.669	0.669	0.000	0.000	0.000	0.000
132	A	155	ASP	-1	-0.774	-0.885	18.698	13.274	13.274	0.000	0.000	0.000	0.000
133	A	156	LYS	1	0.907	0.963	19.875	-12.178	-12.178	0.000	0.000	0.000	0.000
134	A	157	THR	0	-0.049	-0.044	14.439	0.796	0.796	0.000	0.000	0.000	0.000
135	A	158	VAL	0	0.017	0.005	14.922	1.217	1.217	0.000	0.000	0.000	0.000
136	A	159	GLU	-1	-0.913	-0.953	15.581	15.336	15.336	0.000	0.000	0.000	0.000
137	A	160	ALA	0	0.003	0.006	15.193	0.581	0.581	0.000	0.000	0.000	0.000
138	A	161	ALA	0	-0.028	-0.026	11.328	1.058	1.058	0.000	0.000	0.000	0.000
139	A	162	LYS	1	0.969	0.980	12.162	-14.085	-14.085	0.000	0.000	0.000	0.000
140	A	163	GLN	0	-0.130	-0.038	14.773	-0.583	-0.583	0.000	0.000	0.000	0.000
141	A	164	ARG	1	0.856	0.938	11.145	-22.666	-22.666	0.000	0.000	0.000	0.000
142	A	165	GLY	0	0.038	0.018	11.201	-0.524	-0.524	0.000	0.000	0.000	0.000
143	A	166	PHE	0	-0.046	-0.048	7.846	1.870	1.870	0.000	0.000	0.000	0.000
144	A	167	HIS	0	0.096	0.046	9.195	-1.283	-1.283	0.000	0.000	0.000	0.000
145	A	168	GLN	0	-0.001	0.005	6.942	1.983	1.983	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.020	0.018	7.355	-1.263	-1.263	0.000	0.000	0.000	0.000
147	A	170	ALA	0	0.030	0.010	8.843	-1.546	-1.546	0.000	0.000	0.000	0.000
148	A	171	ASN	0	0.018	0.015	11.878	-2.128	-2.128	0.000	0.000	0.000	0.000
149	A	172	ASP	-1	-0.766	-0.848	10.234	21.686	21.686	0.000	0.000	0.000	0.000
150	A	173	LEU	0	-0.004	-0.018	12.180	-1.244	-1.244	0.000	0.000	0.000	0.000
151	A	174	GLN	0	-0.065	-0.008	14.419	-0.425	-0.425	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.068	-0.008	15.343	-0.931	-0.931	0.000	0.000	0.000	0.000
153	A	176	GLU	-1	-0.916	-0.953	14.192	16.711	16.711	0.000	0.000	0.000	0.000
154	A	177	TYR	0	0.007	0.006	17.082	-0.618	-0.618	0.000	0.000	0.000	0.000
155	A	178	TYR	0	-0.093	-0.073	12.839	-0.409	-0.409	0.000	0.000	0.000	0.000
156	A	179	THR	0	0.006	-0.001	19.127	-0.583	-0.583	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.947	0.953	21.699	-10.658	-10.658	0.000	0.000	0.000	0.000
158	A	181	ILE	0	0.038	0.012	22.803	-0.238	-0.238	0.000	0.000	0.000	0.000
159	A	182	PRO	0	0.019	-0.004	25.465	-0.265	-0.265	0.000	0.000	0.000	0.000
160	A	183	VAL	0	-0.023	0.005	27.001	-0.343	-0.343	0.000	0.000	0.000	0.000
161	A	184	MET	0	0.031	0.013	23.149	-0.343	-0.343	0.000	0.000	0.000	0.000
162	A	185	GLN	0	-0.047	-0.017	27.418	0.081	0.081	0.000	0.000	0.000	0.000
163	A	186	THR	0	0.012	0.006	30.109	-0.341	-0.341	0.000	0.000	0.000	0.000
164	A	187	ILE	0	-0.007	0.009	28.254	-0.252	-0.252	0.000	0.000	0.000	0.000
165	A	188	PHE	0	0.014	-0.002	26.042	-0.217	-0.217	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.896	-0.946	31.612	8.606	8.606	0.000	0.000	0.000	0.000
167	A	190	ASN	0	-0.029	-0.011	34.847	-0.390	-0.390	0.000	0.000	0.000	0.000
168	A	191	ASN	0	-0.082	-0.038	33.259	-0.423	-0.423	0.000	0.000	0.000	0.000
169	A	192	GLY	0	-0.005	0.009	35.941	0.023	0.023	0.000	0.000	0.000	0.000
170	A	193	PHE	0	-0.046	-0.023	32.565	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	194	HIS	0	0.000	0.013	34.224	-0.118	-0.118	0.000	0.000	0.000	0.000
172	A	195	VAL	0	-0.012	-0.020	27.716	0.090	0.090	0.000	0.000	0.000	0.000
173	A	196	THR	0	-0.003	0.011	27.921	-0.246	-0.246	0.000	0.000	0.000	0.000
174	A	197	PHE	0	-0.006	-0.008	24.059	0.401	0.401	0.000	0.000	0.000	0.000
175	A	198	THR	0	0.013	0.003	22.236	-0.332	-0.332	0.000	0.000	0.000	0.000
176	A	199	ARG	1	0.782	0.914	17.641	-15.022	-15.022	0.000	0.000	0.000	0.000
177	A	200	LEU	0	0.031	0.025	16.804	-0.239	-0.239	0.000	0.000	0.000	0.000
178	A	201	ASN	0	0.045	0.033	11.992	0.391	0.391	0.000	0.000	0.000	0.000
179	A	202	HIS	0	-0.069	-0.033	13.983	-1.200	-1.200	0.000	0.000	0.000	0.000
180	A	203	PHE	0	0.041	0.002	11.663	-0.536	-0.536	0.000	0.000	0.000	0.000
181	A	204	VAL	0	0.009	0.020	12.770	-1.051	-1.051	0.000	0.000	0.000	0.000
182	A	205	TRP	0	-0.025	-0.014	15.569	-0.857	-0.857	0.000	0.000	0.000	0.000
183	A	206	VAL	0	-0.002	-0.006	19.214	0.290	0.290	0.000	0.000	0.000	0.000
184	A	207	MET	0	-0.046	-0.018	20.865	-0.641	-0.641	0.000	0.000	0.000	0.000
185	A	208	GLU	-1	-0.831	-0.920	24.251	10.643	10.643	0.000	0.000	0.000	0.000
186	A	209	ALA	0	0.022	0.008	27.073	-0.339	-0.339	0.000	0.000	0.000	0.000
187	A	210	THR	0	0.018	0.018	29.908	0.026	0.026	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.832	0.938	33.288	-8.233	-8.233	0.000	0.000	0.000	0.000
189	A	212	GLN	0	-0.025	-0.031	35.935	-0.285	-0.285	0.000	0.000	0.000	0.000
190	A	213	LEU	0	-0.025	-0.011	39.067	-0.201	-0.201	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.947	-0.987	40.517	7.148	7.148	0.000	0.000	0.000	0.000
192	A	215	HIS	0	0.019	0.000	40.365	-0.255	-0.255	0.000	0.000	0.000	0.000
193	A	216	HIS	1	0.912	0.982	42.409	-6.836	-6.836	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)