FMO DATABASE

FMODB ID: QV5KY

Calculation Name: 4HYE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HYE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DNC2

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:

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2190015.050071
FMO2-HF: Nuclear repulsion	2110708.689
FMO2-HF: Total energy	-79306.361071
FMO2-MP2: Total energy	-79535.193996

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-237.299	-226.052	9.212	-9.814	-10.648	-0.109

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.917

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	2	LYS	1	0.929	0.978	3.651	36.313	38.485	-0.008	-1.126	-1.039	0.002
4	A	3	VAL	0	0.007	-0.002	6.855	2.072	2.072	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.032	0.032	9.456	1.496	1.496	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.002	-0.007	13.214	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.028	-0.017	15.590	0.772	0.772	0.000	0.000	0.000	0.000
8	A	7	GLH	0	-0.076	-0.114	19.086	0.370	0.370	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.808	-0.902	21.640	-11.257	-11.257	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.023	0.019	24.962	0.194	0.194	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.015	-0.029	23.652	-0.573	-0.573	0.000	0.000	0.000	0.000
12	A	11	MET	0	0.034	0.033	22.800	-0.284	-0.284	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.040	0.019	21.016	-0.421	-0.421	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.819	0.898	18.827	12.750	12.750	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.905	-0.952	18.002	-15.376	-15.376	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.005	-0.001	17.813	-0.835	-0.835	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.007	-0.010	15.666	-0.526	-0.526	0.000	0.000	0.000	0.000
18	A	17	CYS	0	-0.037	-0.011	13.390	-1.496	-1.496	0.000	0.000	0.000	0.000
19	A	18	GLN	0	0.022	0.023	12.916	-1.436	-1.436	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.030	-0.028	13.655	-0.844	-0.844	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.006	-0.017	9.702	-1.334	-1.334	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.033	-0.022	8.633	-2.853	-2.853	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.054	-0.023	8.861	-1.074	-1.074	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.028	-0.009	7.499	-1.833	-1.833	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.007	0.001	6.060	-1.624	-1.624	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.846	-0.940	2.020	-104.632	-100.459	5.963	-4.917	-5.219	-0.067
27	A	26	VAL	0	-0.064	-0.026	2.224	-18.342	-15.358	2.931	-3.151	-2.763	-0.042
28	A	27	GLU	-1	-0.946	-0.948	2.403	-40.420	-38.914	0.328	-0.566	-1.269	-0.002
29	A	28	SER	0	0.005	-0.017	4.180	6.163	6.313	0.000	-0.037	-0.114	0.000
30	A	29	VAL	0	0.003	0.005	7.698	-1.388	-1.388	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.005	0.013	10.654	1.784	1.784	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.054	0.011	13.911	0.662	0.662	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.003	0.012	17.141	0.615	0.615	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.887	0.929	20.177	11.977	11.977	0.000	0.000	0.000	0.000
35	A	34	ASN	0	0.010	-0.007	23.367	0.316	0.316	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.111	0.046	22.888	-0.517	-0.517	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.031	-0.021	23.308	0.015	0.015	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.855	-0.925	21.663	-12.930	-12.930	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.037	-0.001	18.991	-0.466	-0.466	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.001	0.016	19.415	-0.525	-0.525	0.000	0.000	0.000	0.000
41	A	40	GLN	0	0.004	0.005	21.114	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.048	-0.039	17.096	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.005	-0.003	15.235	-0.644	-0.644	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.922	-0.954	17.553	-12.458	-12.458	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.822	0.913	18.646	13.703	13.703	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.928	-0.949	12.809	-19.135	-19.135	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.059	-0.017	10.207	-0.421	-0.421	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.006	-0.014	10.164	-1.044	-1.044	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.817	-0.894	5.575	-37.727	-37.727	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.027	-0.029	6.340	1.585	1.585	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.003	0.011	10.075	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.029	-0.027	11.289	0.571	0.571	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.005	-0.010	14.972	0.729	0.729	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.756	-0.824	18.643	-12.564	-12.564	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.011	-0.013	21.798	0.215	0.215	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-1.031	-1.026	24.285	-9.858	-9.858	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.039	0.012	21.773	-0.412	-0.412	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.032	0.018	26.877	0.288	0.288	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.046	-0.029	28.070	-0.320	-0.320	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.885	0.947	26.147	10.723	10.723	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.049	0.031	26.178	-0.445	-0.445	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.046	0.010	22.325	-0.277	-0.277	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.003	-0.009	22.360	-0.377	-0.377	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.857	-0.923	24.693	-10.361	-10.361	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.020	0.000	19.920	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.020	-0.006	19.449	-0.317	-0.317	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.793	-0.889	21.356	-10.932	-10.932	0.000	0.000	0.000	0.000
68	A	67	TRP	0	0.000	0.023	19.901	-0.154	-0.154	0.000	0.000	0.000	0.000
69	A	68	ILE	0	0.048	0.008	16.957	0.063	0.063	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.742	0.864	16.374	16.123	16.123	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.111	-0.051	21.790	0.305	0.305	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.927	-0.961	21.903	-11.180	-11.180	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.835	0.914	20.883	11.644	11.644	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.034	0.025	16.339	-0.306	-0.306	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.980	-0.988	13.085	-18.593	-18.593	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.036	0.002	12.228	-1.040	-1.040	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.946	0.978	10.197	23.486	23.486	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.011	-0.013	12.918	-0.293	-0.293	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.003	-0.001	12.931	0.571	0.571	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.016	0.009	15.760	0.214	0.214	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.017	-0.007	17.822	0.092	0.092	0.000	0.000	0.000	0.000
82	A	81	THR	0	0.056	0.022	20.442	0.678	0.678	0.000	0.000	0.000	0.000
83	A	82	THR	0	0.019	0.013	24.198	-0.224	-0.224	0.000	0.000	0.000	0.000
84	A	83	PHE	0	0.091	0.014	27.031	0.084	0.084	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.836	0.942	29.963	9.418	9.418	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.930	0.971	28.334	10.547	10.547	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.026	0.011	27.993	-0.279	-0.279	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.010	-0.004	28.775	-0.158	-0.158	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.007	0.007	27.806	0.209	0.209	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.020	0.016	24.067	-0.238	-0.238	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.893	-0.949	26.714	-9.753	-9.753	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.756	0.846	27.877	10.279	10.279	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.025	0.006	23.078	-0.194	-0.194	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.013	-0.010	23.681	-0.485	-0.485	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.903	0.958	25.298	9.380	9.380	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.012	0.029	23.995	0.131	0.131	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.006	-0.003	21.881	-0.502	-0.502	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.055	-0.008	18.729	-0.847	-0.847	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.818	-0.909	15.081	-18.195	-18.195	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.001	-0.011	15.865	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.034	-0.011	17.639	0.168	0.168	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.029	0.010	17.153	0.350	0.350	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.003	-0.012	20.434	0.337	0.337	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.854	0.921	20.443	11.838	11.838	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.992	-0.975	21.000	-13.587	-13.587	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.930	0.956	15.918	17.662	17.662	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.038	0.028	17.901	-0.539	-0.539	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.047	0.014	12.091	-0.407	-0.407	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.000	-0.001	12.997	-1.595	-1.595	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.867	-0.934	13.041	-18.196	-18.196	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.059	-0.021	12.440	-0.474	-0.474	0.000	0.000	0.000	0.000
112	A	111	MET	0	0.023	-0.002	6.605	-0.107	-0.107	0.000	0.000	0.000	0.000
113	A	112	GLN	0	-0.018	0.006	9.108	-2.601	-2.601	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.033	0.014	11.275	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.032	-0.031	7.603	0.249	0.249	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.006	0.001	4.038	-1.087	-0.961	-0.001	-0.009	-0.117	0.000
117	A	116	THR	0	-0.006	0.015	7.933	1.067	1.067	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.029	-0.021	10.209	0.921	0.921	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.008	-0.010	4.418	0.730	0.866	-0.001	-0.008	-0.127	0.000
120	A	119	GLU	-1	-0.991	-0.983	8.738	-27.109	-27.109	0.000	0.000	0.000	0.000
121	A	120	GLY	0	-0.072	-0.033	10.735	2.000	2.000	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.867	0.945	12.482	23.505	23.505	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.932	0.978	15.148	14.751	14.751	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.834	-0.924	15.270	-19.113	-19.113	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.002	-0.008	18.069	0.111	0.111	0.000	0.000	0.000	0.000
126	A	125	SER	0	0.029	0.010	20.775	0.069	0.069	0.000	0.000	0.000	0.000
127	A	126	PRO	0	0.044	0.014	21.912	0.559	0.559	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.807	-0.907	23.968	-12.457	-12.457	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.059	-0.032	23.530	0.564	0.564	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.057	-0.022	25.446	0.512	0.512	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.891	-0.937	28.301	-9.514	-9.514	0.000	0.000	0.000	0.000
132	A	131	MET	0	0.014	0.019	30.440	0.540	0.540	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.095	-0.061	29.918	0.404	0.404	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.043	-0.014	32.473	0.280	0.280	0.000	0.000	0.000	0.000
135	A	134	THR	0	-0.030	-0.009	34.327	0.338	0.338	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.883	0.947	33.115	9.467	9.467	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.012	0.019	37.708	0.006	0.006	0.000	0.000	0.000	0.000
138	A	137	ASN	0	0.025	-0.013	40.050	-0.151	-0.151	0.000	0.000	0.000	0.000
139	A	138	PRO	0	-0.005	0.022	40.081	0.183	0.183	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.008	-0.004	42.107	0.179	0.179	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.031	0.015	45.143	0.089	0.089	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.899	-0.960	48.298	-6.200	-6.200	0.000	0.000	0.000	0.000
143	A	142	GLN	0	0.023	0.000	50.132	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.826	-0.898	46.840	-6.714	-6.714	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.049	0.024	44.823	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.025	-0.006	46.882	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	146	VAL	0	0.026	0.002	47.797	0.009	0.009	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.008	-0.013	42.026	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.928	0.977	44.827	6.726	6.726	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.014	-0.004	46.279	0.006	0.006	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.045	-0.027	43.488	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.006	0.000	42.514	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.870	0.943	43.676	6.164	6.164	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.002	0.000	45.870	0.116	0.116	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.068	-0.002	47.003	0.088	0.088	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.004	-0.022	49.292	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	156	ASN	0	0.052	-0.019	50.573	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	157	GLN	0	0.017	0.002	52.838	0.018	0.018	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.793	-0.867	52.875	-5.899	-5.899	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.001	0.002	49.522	0.035	0.035	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.056	-0.039	54.030	0.044	0.044	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.838	-0.922	56.884	-5.249	-5.249	0.000	0.000	0.000	0.000
163	A	162	GLN	0	-0.049	-0.024	54.435	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	163	LEU	0	-0.037	-0.022	52.947	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	164	TYR	0	-0.028	0.007	57.489	0.079	0.079	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.021	-0.002	56.081	0.036	0.036	0.000	0.000	0.000	0.000
167	A	166	SER	0	0.044	0.035	59.817	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	167	ASN	0	0.064	0.013	56.408	-0.177	-0.177	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.019	-0.007	55.879	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	169	THR	0	0.004	0.001	55.848	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.009	0.030	51.887	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.887	0.939	51.454	5.785	5.785	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.034	0.024	50.756	-0.161	-0.161	0.000	0.000	0.000	0.000
174	A	173	TYR	0	0.018	0.006	50.355	-0.092	-0.092	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.017	-0.009	45.981	-0.145	-0.145	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.004	0.001	46.090	-0.179	-0.179	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.001	-0.009	46.005	-0.154	-0.154	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.026	-0.006	43.083	-0.140	-0.140	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.022	-0.027	41.807	-0.160	-0.160	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.030	0.002	40.944	-0.256	-0.256	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.798	0.872	41.134	6.733	6.733	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.059	-0.019	38.047	-0.143	-0.143	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.941	-0.952	35.172	-9.157	-9.157	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.030	-0.026	36.357	-0.232	-0.232	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.004	0.007	37.312	0.189	0.189	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.011	-0.014	37.499	0.260	0.260	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.954	0.966	40.477	6.636	6.636	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.032	0.011	37.949	0.074	0.074	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.807	-0.906	34.126	-9.096	-9.096	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.020	0.014	37.013	-0.118	-0.118	0.000	0.000	0.000	0.000
191	A	190	ALA	0	0.018	0.004	39.172	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.007	-0.001	34.738	0.106	0.106	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.035	0.022	33.705	-0.144	-0.144	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.027	0.030	35.419	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	194	LYS	1	0.902	0.960	34.757	8.848	8.848	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.901	-0.973	32.267	-9.589	-9.589	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.077	-0.037	33.654	-0.253	-0.253	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.008	0.022	34.915	0.007	0.007	0.000	0.000	0.000	0.000
199	A	198	TRP	0	-0.016	-0.017	36.532	0.202	0.202	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.036	-0.015	40.460	0.326	0.326	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)