FMO DATABASE

FMODB ID: 82JRY

Calculation Name: 5HY3-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HY3

Chain ID: A

ChEMBL ID:

UniProt ID: P39232

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3379146.764264
FMO2-HF: Nuclear repulsion	3273245.192211
FMO2-HF: Total energy	-105901.572053
FMO2-MP2: Total energy	-106205.676853

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:89:ACE )

Summations of interaction energy for fragment #1(A:89:ACE )

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.
-1.031	0.127	0.317	-0.633	-0.842	-0.001

Interaction energy analysis for fragmet #1(A:89:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.008

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	91	ASN	0	0.068	0.045	3.838	0.811	1.603	-0.007	-0.336	-0.448	0.000
4	A	92	PHE	0	-0.076	-0.015	6.889	-0.055	-0.055	0.000	0.000	0.000	0.000
5	A	93	GLU	-1	-0.820	-0.936	10.611	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	94	TYR	0	-0.058	-0.014	14.002	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	95	THR	0	-0.004	-0.014	17.195	0.023	0.023	0.000	0.000	0.000	0.000
8	A	96	ILE	0	0.004	0.001	20.533	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	97	PRO	0	0.098	0.034	23.400	0.012	0.012	0.000	0.000	0.000	0.000
10	A	98	LYS	1	0.915	0.938	26.931	0.056	0.056	0.000	0.000	0.000	0.000
11	A	99	PHE	0	0.117	0.051	24.371	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	100	SER	0	0.065	-0.066	27.494	0.009	0.009	0.000	0.000	0.000	0.000
13	A	101	ASP	-1	-0.983	-0.924	29.444	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	102	ASP	-1	-0.872	-0.951	30.322	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	103	ASP	-1	-0.902	-0.933	30.280	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	104	ARG	1	0.962	1.007	28.131	0.048	0.048	0.000	0.000	0.000	0.000
17	A	105	ALA	0	0.021	0.012	25.790	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	106	ASN	0	0.051	0.022	25.778	0.003	0.003	0.000	0.000	0.000	0.000
19	A	107	LEU	0	-0.045	0.022	27.730	0.002	0.002	0.000	0.000	0.000	0.000
20	A	108	PHE	0	-0.054	-0.076	19.447	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	109	GLU	-1	-0.989	-1.010	22.979	0.004	0.004	0.000	0.000	0.000	0.000
22	A	110	PHE	0	0.040	-0.004	23.553	0.005	0.005	0.000	0.000	0.000	0.000
23	A	111	LEU	0	0.025	0.092	22.125	0.004	0.004	0.000	0.000	0.000	0.000
24	A	112	SER	0	-0.047	-0.039	19.331	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	113	GLU	-1	-0.967	-1.009	20.468	0.034	0.034	0.000	0.000	0.000	0.000
26	A	114	GLU	-1	-1.050	-0.959	22.463	0.038	0.038	0.000	0.000	0.000	0.000
27	A	115	GLY	0	0.072	-0.021	19.433	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	116	ILE	0	-0.171	-0.067	15.662	0.021	0.021	0.000	0.000	0.000	0.000
29	A	117	THR	0	-0.038	-0.009	17.811	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	118	ILE	0	0.041	0.011	18.256	0.010	0.010	0.000	0.000	0.000	0.000
31	A	119	THR	0	-0.004	-0.007	20.407	0.005	0.005	0.000	0.000	0.000	0.000
32	A	120	GLU	-1	-0.929	-0.958	21.458	0.034	0.034	0.000	0.000	0.000	0.000
33	A	121	ASP	-1	-0.904	-0.954	19.587	0.073	0.073	0.000	0.000	0.000	0.000
34	A	122	ASN	0	-0.049	-0.032	22.537	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	123	ASN	0	-0.045	-0.011	22.934	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	124	ASN	0	-0.020	-0.019	23.857	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	125	ASP	-1	-0.890	-0.938	25.222	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	126	PRO	0	-0.036	-0.012	26.031	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	127	ASN	0	-0.016	-0.015	27.501	0.001	0.001	0.000	0.000	0.000	0.000
40	A	128	CYS	0	-0.055	-0.009	23.454	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	129	LYS	1	0.957	0.981	26.817	0.022	0.022	0.000	0.000	0.000	0.000
42	A	130	HIS	0	0.062	0.015	25.413	0.001	0.001	0.000	0.000	0.000	0.000
43	A	131	GLN	0	0.042	0.022	18.957	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	132	TYR	0	0.062	0.022	20.184	0.000	0.000	0.000	0.000	0.000	0.000
45	A	133	ILE	0	-0.059	-0.026	15.400	0.001	0.001	0.000	0.000	0.000	0.000
46	A	134	MET	0	0.023	0.009	15.346	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	135	THR	0	0.002	-0.006	13.957	0.033	0.033	0.000	0.000	0.000	0.000
48	A	136	THR	0	-0.006	-0.016	12.312	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	137	SER	0	0.047	0.024	13.897	0.027	0.027	0.000	0.000	0.000	0.000
50	A	138	ASN	0	-0.018	-0.012	9.633	0.039	0.039	0.000	0.000	0.000	0.000
51	A	139	GLY	0	0.039	0.030	9.844	0.114	0.114	0.000	0.000	0.000	0.000
52	A	140	ASP	-1	-0.896	-0.940	8.765	0.479	0.479	0.000	0.000	0.000	0.000
53	A	141	ARG	1	0.960	0.969	9.824	-0.242	-0.242	0.000	0.000	0.000	0.000
54	A	142	VAL	0	-0.002	0.004	11.131	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	143	ARG	1	0.888	0.949	12.935	0.034	0.034	0.000	0.000	0.000	0.000
56	A	144	ALA	0	0.078	0.056	16.574	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	145	LYS	1	0.877	0.923	20.002	0.010	0.010	0.000	0.000	0.000	0.000
58	A	146	ILE	0	0.012	0.002	22.668	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	147	TYR	0	-0.015	0.010	24.195	0.004	0.004	0.000	0.000	0.000	0.000
60	A	148	LYS	1	1.005	0.989	28.457	0.035	0.035	0.000	0.000	0.000	0.000
61	A	149	ARG	1	0.806	0.847	30.346	0.034	0.034	0.000	0.000	0.000	0.000
62	A	150	GLY	0	-0.004	-0.018	27.732	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	151	SER	0	-0.057	0.042	25.598	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	152	ILE	0	0.036	0.006	21.338	0.011	0.011	0.000	0.000	0.000	0.000
65	A	153	GLN	0	-0.007	0.021	17.298	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	154	PHE	0	0.011	0.017	15.380	0.020	0.020	0.000	0.000	0.000	0.000
67	A	155	GLN	0	0.007	-0.014	12.282	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	156	GLY	0	0.004	0.013	10.205	0.085	0.085	0.000	0.000	0.000	0.000
69	A	157	LYS	1	0.779	0.893	4.817	-1.575	-1.575	0.000	0.000	0.000	0.000
70	A	158	TYR	0	0.033	0.002	2.569	-0.573	-0.207	0.324	-0.297	-0.394	-0.001
71	A	159	LEU	0	0.032	-0.011	6.507	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	160	GLN	0	0.031	0.060	8.983	0.044	0.044	0.000	0.000	0.000	0.000
73	A	161	ILE	0	0.130	0.023	11.404	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	162	ALA	0	0.175	0.172	11.564	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	163	SER	0	-0.046	-0.043	13.530	0.013	0.013	0.000	0.000	0.000	0.000
76	A	164	LEU	0	0.089	0.061	15.653	0.008	0.008	0.000	0.000	0.000	0.000
77	A	165	ILE	0	-0.177	-0.138	15.336	0.004	0.004	0.000	0.000	0.000	0.000
78	A	166	ASN	0	-0.105	-0.077	17.919	0.011	0.011	0.000	0.000	0.000	0.000
79	A	167	ASP	-1	-0.840	-0.917	19.658	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	168	PHE	0	0.040	0.052	21.664	0.006	0.006	0.000	0.000	0.000	0.000
81	A	169	MET	0	-0.070	-0.022	22.031	0.007	0.007	0.000	0.000	0.000	0.000
82	A	170	CYS	0	-0.079	-0.037	23.277	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	171	SER	0	0.077	0.019	25.879	0.007	0.007	0.000	0.000	0.000	0.000
84	A	172	ILE	0	-0.143	-0.057	26.711	0.005	0.005	0.000	0.000	0.000	0.000
85	A	173	LEU	0	-0.030	0.000	28.698	0.003	0.003	0.000	0.000	0.000	0.000
86	A	174	ASN	0	0.013	0.000	30.444	0.005	0.005	0.000	0.000	0.000	0.000
87	A	175	MET	0	0.053	0.012	34.213	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	176	LYS	1	0.972	0.991	36.292	0.029	0.029	0.000	0.000	0.000	0.000
89	A	177	GLU	-1	-0.843	-0.918	33.841	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	178	ILE	0	-0.022	-0.024	33.591	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	179	VAL	0	0.834	-0.596	36.690	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	180	GLU	-1	-2.083	-1.539	40.192	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	181	GLN	0	0.001	-0.018	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	182	LYS	1	0.930	0.953	34.895	0.065	0.065	0.000	0.000	0.000	0.000
95	A	183	ASN	0	0.158	0.126	39.930	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	184	LYS	1	0.988	0.992	41.491	0.043	0.043	0.000	0.000	0.000	0.000
97	A	185	GLU	-1	-0.943	-1.005	36.747	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	186	PHE	0	-0.324	-0.134	38.630	0.000	0.000	0.000	0.000	0.000	0.000
99	A	187	ASN	0	0.057	0.030	43.748	0.001	0.001	0.000	0.000	0.000	0.000
100	A	188	VAL	0	-0.032	-0.010	44.875	0.002	0.002	0.000	0.000	0.000	0.000
101	A	189	ASP	-1	-0.903	-0.951	45.741	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	190	ILE	0	-0.011	-0.028	41.941	0.000	0.000	0.000	0.000	0.000	0.000
103	A	191	LYS	1	1.029	1.018	45.441	0.027	0.027	0.000	0.000	0.000	0.000
104	A	192	LYN	0	0.451	1.280	38.748	0.001	0.001	0.000	0.000	0.000	0.000
105	A	193	GLU	-1	-0.805	-0.885	42.923	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	194	THR	0	-0.608	-0.293	44.490	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	195	ILE	0	0.315	0.152	39.179	0.002	0.002	0.000	0.000	0.000	0.000
108	A	196	GLU	-1	-0.800	-0.887	40.634	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	197	SER	0	-0.257	-0.105	42.257	0.000	0.000	0.000	0.000	0.000	0.000
110	A	198	GLU	-1	-0.585	-0.913	41.373	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	199	LEU	0	-0.027	0.077	36.589	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	200	HIS	1	0.786	0.913	40.157	0.027	0.027	0.000	0.000	0.000	0.000
113	A	201	SER	0	-0.343	-0.220	42.354	0.000	0.000	0.000	0.000	0.000	0.000
114	A	202	LYS	1	0.937	0.934	38.510	0.048	0.048	0.000	0.000	0.000	0.000
115	A	203	LEU	0	-0.023	-0.002	35.258	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	204	PRO	0	-0.094	-0.020	39.760	0.002	0.002	0.000	0.000	0.000	0.000
117	A	205	LYS	1	0.867	0.892	41.630	0.023	0.023	0.000	0.000	0.000	0.000
118	A	206	SER	0	0.010	0.013	36.594	0.001	0.001	0.000	0.000	0.000	0.000
119	A	207	ILE	0	0.016	0.002	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	208	ASP	-1	-0.908	-0.964	37.979	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	209	LYS	1	0.870	0.936	36.969	0.018	0.018	0.000	0.000	0.000	0.000
122	A	210	ILE	0	0.002	0.022	32.393	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	211	HIS	0	0.043	0.006	27.693	0.000	0.000	0.000	0.000	0.000	0.000
124	A	212	GLU	-1	-0.866	-0.956	31.533	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	213	ASP	-1	-0.858	-0.931	26.399	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	214	ILE	0	-0.025	-0.018	27.986	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	215	LYS	1	0.874	0.964	29.748	0.029	0.029	0.000	0.000	0.000	0.000
128	A	216	LYS	1	0.948	0.986	30.455	0.043	0.043	0.000	0.000	0.000	0.000
129	A	217	GLN	0	0.045	0.028	26.573	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	218	LEU	0	0.056	0.021	30.027	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	219	SER	0	-0.055	-0.006	32.748	0.001	0.001	0.000	0.000	0.000	0.000
132	A	220	CYS	0	-0.016	-0.019	31.470	0.000	0.000	0.000	0.000	0.000	0.000
133	A	221	SER	0	-0.063	-0.067	31.975	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	222	LEU	0	0.013	0.000	33.626	0.001	0.001	0.000	0.000	0.000	0.000
135	A	223	ILE	0	-0.022	-0.002	35.597	0.003	0.003	0.000	0.000	0.000	0.000
136	A	224	MET	0	-0.013	-0.001	37.003	0.002	0.002	0.000	0.000	0.000	0.000
137	A	225	LYS	1	0.881	0.957	38.755	0.041	0.041	0.000	0.000	0.000	0.000
138	A	226	LYS	1	0.889	0.938	41.563	0.041	0.041	0.000	0.000	0.000	0.000
139	A	227	ILE	0	-0.034	-0.002	39.636	0.002	0.002	0.000	0.000	0.000	0.000
140	A	228	ASP	-1	-0.895	-0.944	43.299	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	229	VAL	0	-0.116	-0.036	42.056	0.000	0.000	0.000	0.000	0.000	0.000
142	A	230	GLU	-1	-0.922	-0.969	42.770	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	231	MET	0	-0.057	-0.049	37.746	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	232	GLU	-1	-0.923	-0.948	36.419	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	233	ASP	-1	-0.746	-0.827	31.438	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	234	TYR	0	-0.029	-0.019	33.953	0.003	0.003	0.000	0.000	0.000	0.000
147	A	235	SER	0	0.022	0.010	28.422	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	236	THR	0	0.031	0.010	28.575	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	237	TYR	0	-0.025	-0.020	29.346	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	238	CYS	0	0.028	0.020	28.676	0.005	0.005	0.000	0.000	0.000	0.000
151	A	239	PHE	0	0.000	0.014	25.001	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	240	SER	0	-0.009	-0.001	25.953	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	241	ALA	0	0.000	0.008	28.039	0.003	0.003	0.000	0.000	0.000	0.000
154	A	242	LEU	0	-0.013	-0.025	23.798	0.002	0.002	0.000	0.000	0.000	0.000
155	A	243	ARG	1	0.939	0.979	21.796	0.125	0.125	0.000	0.000	0.000	0.000
156	A	244	ALA	0	0.005	0.014	24.737	0.005	0.005	0.000	0.000	0.000	0.000
157	A	245	ILE	0	-0.014	-0.011	25.451	0.005	0.005	0.000	0.000	0.000	0.000
158	A	246	GLU	-1	-0.966	-0.975	19.028	-0.149	-0.149	0.000	0.000	0.000	0.000
159	A	247	GLY	0	0.047	0.017	23.348	0.005	0.005	0.000	0.000	0.000	0.000
160	A	248	PHE	0	-0.034	-0.029	24.677	0.010	0.010	0.000	0.000	0.000	0.000
161	A	249	ILE	0	-0.003	-0.012	23.325	0.006	0.006	0.000	0.000	0.000	0.000
162	A	250	TYR	0	0.060	0.027	17.629	0.010	0.010	0.000	0.000	0.000	0.000
163	A	251	GLN	0	0.031	0.030	23.657	0.012	0.012	0.000	0.000	0.000	0.000
164	A	252	ILE	0	0.033	0.013	27.052	0.006	0.006	0.000	0.000	0.000	0.000
165	A	253	LEU	0	-0.064	-0.030	21.428	0.005	0.005	0.000	0.000	0.000	0.000
166	A	254	ASN	0	-0.060	-0.020	22.891	0.009	0.009	0.000	0.000	0.000	0.000
167	A	255	ASP	-1	-0.945	-0.969	25.212	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	256	VAL	0	-0.083	-0.039	27.685	0.005	0.005	0.000	0.000	0.000	0.000
169	A	257	CYS	0	-0.067	-0.043	24.282	0.006	0.006	0.000	0.000	0.000	0.000
170	A	258	ASN	0	0.059	0.041	24.476	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	259	PRO	0	-0.065	-0.014	19.960	0.011	0.011	0.000	0.000	0.000	0.000
172	A	260	SER	0	0.079	0.012	19.639	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	261	SER	0	-0.069	-0.037	14.716	0.007	0.007	0.000	0.000	0.000	0.000
174	A	262	SER	0	-0.061	-0.028	15.220	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	263	LYS	1	0.995	1.014	12.823	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	264	ASN	0	0.061	0.014	11.911	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	265	LEU	0	0.060	0.042	15.104	0.017	0.017	0.000	0.000	0.000	0.000
178	A	266	GLY	0	-0.013	0.001	16.219	0.011	0.011	0.000	0.000	0.000	0.000
179	A	267	GLU	-1	-0.923	-0.964	12.706	0.029	0.029	0.000	0.000	0.000	0.000
180	A	268	TYR	0	0.052	0.039	16.510	0.025	0.025	0.000	0.000	0.000	0.000
181	A	269	PHE	0	-0.048	-0.027	19.513	0.008	0.008	0.000	0.000	0.000	0.000
182	A	270	THR	0	-0.024	-0.040	19.986	0.002	0.002	0.000	0.000	0.000	0.000
183	A	271	GLU	-1	-0.806	-0.860	19.386	-0.071	-0.071	0.000	0.000	0.000	0.000
184	A	272	ASN	0	-0.112	-0.080	23.711	0.013	0.013	0.000	0.000	0.000	0.000
185	A	273	LYS	1	0.975	0.983	26.540	0.051	0.051	0.000	0.000	0.000	0.000
186	A	274	PRO	0	-0.076	-0.038	29.249	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	275	LYS	1	1.003	1.013	28.928	0.037	0.037	0.000	0.000	0.000	0.000
188	A	276	TYR	0	0.006	0.009	21.411	0.002	0.002	0.000	0.000	0.000	0.000
189	A	277	ILE	0	-0.019	-0.019	25.451	0.004	0.004	0.000	0.000	0.000	0.000
190	A	278	ILE	0	0.040	0.024	24.296	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	279	ARG	1	0.829	0.900	16.047	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	280	GLU	-1	-0.808	-0.923	22.935	0.014	0.014	0.000	0.000	0.000	0.000
193	A	281	ILE	0	-0.057	-0.027	20.326	0.002	0.002	0.000	0.000	0.000	0.000
194	A	282	HIS	0	0.022	-0.001	19.334	0.002	0.002	0.000	0.000	0.000	0.000
195	A	283	GLN	0	-0.085	-0.030	24.616	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	284	GLU	-1	-0.911	-0.996	27.622	0.034	0.034	0.000	0.000	0.000	0.000
197	A	285	THR	0	0.050	0.062	26.738	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	286	ILE	0	-0.056	-0.020	24.319	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	287	ASN	0	-0.123	-0.069	28.822	0.000	0.000	0.000	0.000	0.000	0.000
200	A	288	GLY	0	0.085	-0.005	31.331	0.001	0.001	0.000	0.000	0.000	0.000
201	A	289	GLU	-1	-0.931	-0.970	33.629	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	290	ILE	0	-0.028	0.034	30.581	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	291	ALA	0	0.036	0.020	29.261	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	292	GLU	-1	-0.868	-0.915	29.744	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	293	VAL	0	0.034	0.024	31.063	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	294	LEU	0	0.017	0.006	25.311	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	295	CYS	0	-0.062	-0.039	27.001	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	296	GLU	-1	-0.982	-0.990	28.072	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	297	CYS	0	-0.018	-0.012	27.804	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	298	TYR	0	0.027	0.016	19.495	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	299	THR	0	0.002	-0.006	24.686	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	300	TYR	0	0.009	0.007	26.622	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	301	TRP	0	0.032	0.019	18.189	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	302	HIS	0	-0.028	-0.018	19.639	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	303	GLU	-1	-0.881	-0.952	22.621	-0.130	-0.130	0.000	0.000	0.000	0.000
216	A	304	ASN	0	0.002	0.000	25.181	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	305	ARG	1	0.940	0.981	15.142	0.244	0.244	0.000	0.000	0.000	0.000
218	A	306	HIS	0	-0.032	-0.027	20.258	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	307	GLY	0	-0.078	-0.043	22.309	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	308	LEU	0	-0.022	-0.019	24.447	0.000	0.000	0.000	0.000	0.000	0.000
221	A	309	PHE	0	-0.030	-0.014	19.554	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	310	HIS	0	-0.056	0.008	19.917	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	311	MET	0	0.023	0.008	20.048	0.020	0.020	0.000	0.000	0.000	0.000
224	A	312	LYS	1	0.922	0.964	20.801	0.125	0.125	0.000	0.000	0.000	0.000
225	A	313	PRO	0	0.014	0.011	20.148	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	314	GLY	0	0.021	-0.011	21.823	0.016	0.016	0.000	0.000	0.000	0.000
227	A	315	ILE	0	-0.060	-0.029	24.203	0.016	0.016	0.000	0.000	0.000	0.000
228	A	316	ALA	0	0.006	-0.001	24.937	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	317	ASP	-1	-0.872	-0.943	26.334	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	318	THR	0	-0.007	-0.004	28.070	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	319	LYS	1	0.842	0.939	29.600	0.120	0.120	0.000	0.000	0.000	0.000
232	A	320	THR	0	-0.010	-0.050	30.758	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	321	ILE	0	-0.028	-0.014	29.948	0.001	0.001	0.000	0.000	0.000	0.000
234	A	322	ASN	0	0.052	0.019	33.304	0.005	0.005	0.000	0.000	0.000	0.000
235	A	323	LYS	1	1.090	1.036	36.204	0.051	0.051	0.000	0.000	0.000	0.000
236	A	324	LEU	0	-0.006	0.003	38.094	0.000	0.000	0.000	0.000	0.000	0.000
237	A	325	GLU	-1	-0.957	-0.963	33.294	-0.080	-0.080	0.000	0.000	0.000	0.000
238	A	326	SER	0	0.000	-0.037	33.747	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	327	ILE	0	-0.009	-0.008	34.761	0.000	0.000	0.000	0.000	0.000	0.000
240	A	328	ALA	0	0.044	0.038	35.758	0.002	0.002	0.000	0.000	0.000	0.000
241	A	329	ILE	0	0.056	0.091	29.986	0.001	0.001	0.000	0.000	0.000	0.000
242	A	330	ILE	0	-0.017	-0.007	32.991	0.001	0.001	0.000	0.000	0.000	0.000
243	A	331	ASP	-1	-0.869	-0.955	34.116	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	332	THR	0	-0.121	-0.125	33.503	0.004	0.004	0.000	0.000	0.000	0.000
245	A	333	VAL	0	0.004	-0.001	30.077	0.002	0.002	0.000	0.000	0.000	0.000
246	A	334	CYS	0	-0.027	-0.003	32.723	0.003	0.003	0.000	0.000	0.000	0.000
247	A	335	GLN	0	0.010	0.007	35.266	0.004	0.004	0.000	0.000	0.000	0.000
248	A	336	LEU	0	-0.008	0.017	30.727	0.003	0.003	0.000	0.000	0.000	0.000
249	A	337	ILE	0	0.017	0.013	30.604	0.003	0.003	0.000	0.000	0.000	0.000
250	A	338	ASP	-1	-0.739	-0.877	33.665	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	339	GLY	0	0.010	-0.007	37.136	0.003	0.003	0.000	0.000	0.000	0.000
252	A	340	GLY	0	-0.010	-0.017	34.263	0.003	0.003	0.000	0.000	0.000	0.000
253	A	341	VAL	0	0.002	-0.003	34.841	0.003	0.003	0.000	0.000	0.000	0.000
254	A	342	ALA	0	-0.066	-0.029	36.733	0.003	0.003	0.000	0.000	0.000	0.000
255	A	343	ARG	1	0.821	0.906	35.983	0.027	0.027	0.000	0.000	0.000	0.000
256	A	344	LEU	0	-0.020	0.002	33.046	0.002	0.002	0.000	0.000	0.000	0.000
257	A	345	LYS	1	0.913	0.957	37.655	0.014	0.014	0.000	0.000	0.000	0.000
258	A	346	NME	0	0.032	0.035	38.943	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:ACE )