FMO DATABASE

FMODB ID: YZ8Q2

Calculation Name: 4JHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JHR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDU0

Base Structure: X-ray

Registration Date: 2023-09-19

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4012715.691064
FMO2-HF: Nuclear repulsion	3897496.702182
FMO2-HF: Total energy	-115218.988883
FMO2-MP2: Total energy	-115556.70344

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:110:ASN)

Summations of interaction energy for fragment #1(A:110: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.
2.174	5.252	0.002	-1.09	-1.988	0.003

Interaction energy analysis for fragmet #1(A:110:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.009

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	112	ASP	-1	-0.833	-0.916	3.547	0.034	2.069	-0.015	-0.846	-1.174	0.002
4	A	113	GLU	-1	-0.892	-0.948	3.705	4.205	5.045	0.016	-0.195	-0.660	0.001
5	A	114	ALA	0	0.013	0.015	3.752	-0.709	-0.506	0.001	-0.049	-0.154	0.000
6	A	115	ILE	0	0.046	0.035	5.435	0.167	0.167	0.000	0.000	0.000	0.000
7	A	116	VAL	0	0.021	0.025	8.548	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	117	CYS	0	-0.072	-0.048	7.674	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	118	CYS	0	-0.049	-0.016	8.986	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	119	GLN	0	0.022	0.019	11.772	0.025	0.025	0.000	0.000	0.000	0.000
11	A	120	ARG	1	0.962	0.983	10.906	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	121	HIS	0	-0.038	-0.020	14.183	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	122	LEU	0	0.013	0.029	15.735	0.003	0.003	0.000	0.000	0.000	0.000
14	A	123	ASP	-1	-0.899	-0.948	17.509	0.128	0.128	0.000	0.000	0.000	0.000
15	A	124	ILE	0	0.019	0.004	18.312	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	125	SER	0	-0.074	-0.084	19.157	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	126	ARG	1	0.873	0.942	20.568	0.024	0.024	0.000	0.000	0.000	0.000
18	A	127	GLU	-1	-0.933	-0.957	22.391	0.038	0.038	0.000	0.000	0.000	0.000
19	A	128	LEU	0	-0.085	-0.045	23.396	0.000	0.000	0.000	0.000	0.000	0.000
20	A	129	ASN	0	-0.076	-0.029	26.364	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	130	ASP	-1	-0.883	-0.943	22.958	-0.238	-0.238	0.000	0.000	0.000	0.000
22	A	131	LYS	1	0.946	0.959	23.804	0.091	0.091	0.000	0.000	0.000	0.000
23	A	132	VAL	0	0.014	0.014	22.419	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	133	GLY	0	0.017	0.005	20.181	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	134	GLU	-1	-0.815	-0.910	18.988	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	135	ALA	0	0.042	0.022	19.307	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	136	ARG	1	0.882	0.950	16.006	0.580	0.580	0.000	0.000	0.000	0.000
28	A	137	ALA	0	0.023	0.006	14.843	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	138	LEU	0	0.047	0.027	14.568	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	139	TYR	0	-0.020	0.004	15.621	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	140	ASN	0	-0.046	-0.041	11.200	-0.125	-0.125	0.000	0.000	0.000	0.000
32	A	141	LEU	0	0.037	0.020	10.929	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	142	GLY	0	0.046	0.016	12.059	0.068	0.068	0.000	0.000	0.000	0.000
34	A	143	ASN	0	-0.017	-0.010	11.309	0.109	0.109	0.000	0.000	0.000	0.000
35	A	144	VAL	0	-0.034	-0.002	6.440	-0.129	-0.129	0.000	0.000	0.000	0.000
36	A	145	TYR	0	0.033	0.019	8.481	0.157	0.157	0.000	0.000	0.000	0.000
37	A	146	HIS	0	0.051	0.035	10.801	0.164	0.164	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.018	-0.018	7.738	0.076	0.076	0.000	0.000	0.000	0.000
39	A	148	LYS	1	0.860	0.921	6.767	-1.903	-1.903	0.000	0.000	0.000	0.000
40	A	149	GLY	0	-0.022	-0.031	8.206	0.179	0.179	0.000	0.000	0.000	0.000
41	A	150	LYS	1	0.823	0.936	10.804	0.484	0.484	0.000	0.000	0.000	0.000
42	A	151	SER	0	-0.027	-0.008	7.553	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	165	GLU	-1	-0.835	-0.899	18.365	0.265	0.265	0.000	0.000	0.000	0.000
44	A	166	ASP	-1	-0.885	-0.947	15.218	0.666	0.666	0.000	0.000	0.000	0.000
45	A	167	VAL	0	0.036	0.015	13.000	0.045	0.045	0.000	0.000	0.000	0.000
46	A	168	ARG	1	0.826	0.867	14.946	-0.254	-0.254	0.000	0.000	0.000	0.000
47	A	169	ASN	0	0.016	0.022	15.911	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	170	ALA	0	-0.019	0.002	11.802	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	171	LEU	0	0.024	-0.005	13.736	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	172	GLN	0	-0.027	-0.005	15.835	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	173	ALA	0	0.022	0.029	15.097	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	174	ALA	0	-0.027	-0.012	14.236	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	175	VAL	0	0.013	0.010	16.058	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	176	ASP	-1	-0.846	-0.914	19.724	0.035	0.035	0.000	0.000	0.000	0.000
55	A	177	LEU	0	-0.026	-0.028	14.915	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	178	TYR	0	-0.039	-0.050	14.649	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	179	GLU	-1	-0.893	-0.945	19.755	-0.128	-0.128	0.000	0.000	0.000	0.000
58	A	180	GLU	-1	-0.941	-0.964	21.427	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	181	ASN	0	-0.035	-0.045	19.783	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	182	LEU	0	0.029	0.034	21.901	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	183	SER	0	-0.018	0.051	24.621	0.004	0.004	0.000	0.000	0.000	0.000
62	A	184	LEU	0	0.029	0.018	22.914	0.004	0.004	0.000	0.000	0.000	0.000
63	A	185	VAL	0	0.018	-0.006	23.079	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	186	THR	0	-0.106	-0.132	26.014	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	187	ALA	0	-0.058	-0.013	29.317	0.006	0.006	0.000	0.000	0.000	0.000
66	A	188	LEU	0	-0.097	-0.051	25.522	0.002	0.002	0.000	0.000	0.000	0.000
67	A	189	GLY	0	0.018	0.019	29.697	0.005	0.005	0.000	0.000	0.000	0.000
68	A	190	ASP	-1	-0.904	-0.953	25.966	-0.310	-0.310	0.000	0.000	0.000	0.000
69	A	191	ARG	1	0.904	0.941	27.712	0.167	0.167	0.000	0.000	0.000	0.000
70	A	192	ALA	0	0.038	0.011	25.903	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	193	ALA	0	-0.098	-0.050	23.250	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	194	GLN	0	0.072	0.044	23.355	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	195	GLY	0	0.012	0.016	25.038	0.002	0.002	0.000	0.000	0.000	0.000
74	A	196	ARG	1	0.874	0.936	19.795	0.450	0.450	0.000	0.000	0.000	0.000
75	A	197	ALA	0	0.046	0.031	20.693	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	198	PHE	0	0.040	0.019	21.743	0.013	0.013	0.000	0.000	0.000	0.000
77	A	199	GLY	0	0.003	-0.007	22.826	0.015	0.015	0.000	0.000	0.000	0.000
78	A	200	ASN	0	-0.021	-0.016	16.616	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	201	LEU	0	0.023	0.024	19.530	0.015	0.015	0.000	0.000	0.000	0.000
80	A	202	GLY	0	0.010	0.005	21.675	0.033	0.033	0.000	0.000	0.000	0.000
81	A	203	ASN	0	-0.030	-0.032	18.636	0.046	0.046	0.000	0.000	0.000	0.000
82	A	204	THR	0	-0.019	-0.017	16.587	0.004	0.004	0.000	0.000	0.000	0.000
83	A	205	HIS	0	0.076	0.022	18.789	0.050	0.050	0.000	0.000	0.000	0.000
84	A	206	TYR	0	-0.101	-0.078	20.797	0.032	0.032	0.000	0.000	0.000	0.000
85	A	207	LEU	0	-0.025	-0.014	15.537	0.016	0.016	0.000	0.000	0.000	0.000
86	A	208	LEU	0	-0.065	-0.020	19.200	0.045	0.045	0.000	0.000	0.000	0.000
87	A	209	GLY	0	0.020	0.028	21.368	0.025	0.025	0.000	0.000	0.000	0.000
88	A	210	ASN	0	-0.069	-0.026	23.953	0.011	0.011	0.000	0.000	0.000	0.000
89	A	211	PHE	0	0.041	-0.004	24.858	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	212	ARG	1	0.875	0.926	27.899	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	213	ASP	-1	-0.785	-0.892	26.489	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	214	ALA	0	-0.036	-0.006	25.308	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	215	VAL	0	0.030	0.008	26.329	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	216	ILE	0	-0.013	0.008	29.739	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	217	ALA	0	0.004	0.002	25.667	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	218	HIS	0	0.006	-0.007	22.957	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	219	GLU	-1	-0.903	-0.942	27.781	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	220	GLN	0	0.014	0.006	29.427	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	221	ARG	1	0.903	0.965	24.318	0.305	0.305	0.000	0.000	0.000	0.000
100	A	222	LEU	0	-0.027	-0.007	28.529	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	223	LEU	0	0.005	0.003	31.269	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	224	ILE	0	-0.023	-0.010	28.533	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	225	ALA	0	-0.023	-0.014	29.394	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	226	LYS	1	0.823	0.913	31.011	0.167	0.167	0.000	0.000	0.000	0.000
105	A	227	GLU	-1	-0.906	-0.950	33.677	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	228	PHE	0	-0.067	-0.033	30.315	0.001	0.001	0.000	0.000	0.000	0.000
107	A	229	GLY	0	-0.015	0.004	33.389	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	230	ASP	-1	-0.906	-0.963	28.142	-0.332	-0.332	0.000	0.000	0.000	0.000
109	A	231	LYS	1	0.935	0.949	31.595	0.197	0.197	0.000	0.000	0.000	0.000
110	A	232	ALA	0	0.034	0.014	27.704	0.008	0.008	0.000	0.000	0.000	0.000
111	A	233	ALA	0	-0.017	-0.004	27.035	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	234	GLU	-1	-0.786	-0.864	28.012	-0.173	-0.173	0.000	0.000	0.000	0.000
113	A	235	ARG	1	0.881	0.931	26.078	0.299	0.299	0.000	0.000	0.000	0.000
114	A	236	ARG	0	0.112	0.049	21.179	0.029	0.029	0.000	0.000	0.000	0.000
115	A	237	ALA	0	0.019	0.030	26.774	0.006	0.006	0.000	0.000	0.000	0.000
116	A	238	TYR	0	-0.038	-0.034	28.222	0.020	0.020	0.000	0.000	0.000	0.000
117	A	239	SER	0	-0.030	-0.024	27.415	0.014	0.014	0.000	0.000	0.000	0.000
118	A	240	ASN	0	0.001	-0.008	23.430	0.011	0.011	0.000	0.000	0.000	0.000
119	A	241	LEU	0	-0.025	-0.015	26.681	0.016	0.016	0.000	0.000	0.000	0.000
120	A	242	GLY	0	-0.001	-0.004	29.748	0.016	0.016	0.000	0.000	0.000	0.000
121	A	243	ASN	0	0.069	0.038	24.653	0.021	0.021	0.000	0.000	0.000	0.000
122	A	244	ALA	0	-0.001	0.007	27.489	0.016	0.016	0.000	0.000	0.000	0.000
123	A	245	TYR	0	0.001	-0.017	28.616	0.017	0.017	0.000	0.000	0.000	0.000
124	A	246	ILE	0	-0.040	-0.001	30.353	0.012	0.012	0.000	0.000	0.000	0.000
125	A	247	PHE	0	0.000	-0.009	25.711	0.016	0.016	0.000	0.000	0.000	0.000
126	A	248	LEU	0	-0.085	-0.032	30.245	0.013	0.013	0.000	0.000	0.000	0.000
127	A	249	GLY	0	-0.016	-0.001	32.984	0.006	0.006	0.000	0.000	0.000	0.000
128	A	250	GLU	-1	-0.911	-0.932	35.232	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	251	PHE	0	-0.006	-0.035	34.635	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	252	GLU	-1	-0.921	-0.944	37.436	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	253	THR	0	0.030	0.000	37.072	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	254	ALA	0	0.011	0.017	33.880	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	255	SER	0	-0.041	-0.033	35.351	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	256	GLU	-1	-0.850	-0.909	37.684	-0.106	-0.106	0.000	0.000	0.000	0.000
135	A	257	TYR	0	-0.012	-0.017	33.428	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	258	TYR	0	0.023	0.007	29.505	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	259	LYS	1	0.947	0.977	34.687	0.084	0.084	0.000	0.000	0.000	0.000
138	A	260	LYS	1	0.834	0.921	36.017	0.109	0.109	0.000	0.000	0.000	0.000
139	A	261	THR	0	0.020	-0.013	30.944	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	262	LEU	0	0.002	0.010	33.948	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	263	LEU	0	-0.061	-0.030	36.123	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	264	LEU	0	0.008	-0.005	33.795	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	265	ALA	0	0.045	0.043	33.336	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	266	ARG	1	0.956	0.991	34.431	0.135	0.135	0.000	0.000	0.000	0.000
145	A	267	GLN	0	0.004	0.010	37.715	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	268	LEU	0	-0.058	-0.026	30.846	0.000	0.000	0.000	0.000	0.000	0.000
147	A	269	LYS	1	0.807	0.902	34.370	0.209	0.209	0.000	0.000	0.000	0.000
148	A	270	ASP	-1	-0.873	-0.948	29.526	-0.307	-0.307	0.000	0.000	0.000	0.000
149	A	271	ARG	1	0.842	0.921	33.010	0.178	0.178	0.000	0.000	0.000	0.000
150	A	272	ALA	0	0.049	0.028	28.515	0.012	0.012	0.000	0.000	0.000	0.000
151	A	273	VAL	0	0.082	0.040	28.004	0.013	0.013	0.000	0.000	0.000	0.000
152	A	274	GLU	-1	-0.937	-0.976	30.175	-0.157	-0.157	0.000	0.000	0.000	0.000
153	A	275	ALA	0	0.023	0.012	31.966	0.014	0.014	0.000	0.000	0.000	0.000
154	A	276	GLN	0	0.057	0.023	25.230	0.012	0.012	0.000	0.000	0.000	0.000
155	A	277	SER	0	-0.018	-0.018	30.609	0.011	0.011	0.000	0.000	0.000	0.000
156	A	278	CYS	0	-0.119	-0.043	32.891	0.016	0.016	0.000	0.000	0.000	0.000
157	A	279	TYR	0	0.000	-0.020	30.617	0.013	0.013	0.000	0.000	0.000	0.000
158	A	280	SER	0	0.013	0.004	30.058	0.011	0.011	0.000	0.000	0.000	0.000
159	A	281	LEU	0	-0.082	-0.022	32.379	0.013	0.013	0.000	0.000	0.000	0.000
160	A	282	GLY	0	0.034	0.009	35.956	0.010	0.010	0.000	0.000	0.000	0.000
161	A	283	ASN	0	-0.006	-0.021	31.521	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	284	THR	0	0.037	-0.012	34.721	0.008	0.008	0.000	0.000	0.000	0.000
163	A	285	TYR	0	0.020	0.001	36.249	0.006	0.006	0.000	0.000	0.000	0.000
164	A	286	THR	0	-0.003	-0.003	37.328	0.007	0.007	0.000	0.000	0.000	0.000
165	A	287	LEU	0	-0.069	-0.029	33.815	0.008	0.008	0.000	0.000	0.000	0.000
166	A	288	LEU	0	-0.067	-0.027	38.460	0.006	0.006	0.000	0.000	0.000	0.000
167	A	289	GLN	0	-0.064	-0.029	41.493	0.005	0.005	0.000	0.000	0.000	0.000
168	A	290	ASP	-1	-0.760	-0.847	42.978	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	291	TYR	0	0.046	-0.008	41.682	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	292	GLU	-1	-0.868	-0.940	44.098	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	293	LYS	1	0.809	0.889	43.357	0.059	0.059	0.000	0.000	0.000	0.000
172	A	294	ALA	0	-0.047	-0.011	39.940	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	295	ILE	0	0.032	0.012	40.321	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	296	ASP	-1	-0.816	-0.878	42.048	-0.098	-0.098	0.000	0.000	0.000	0.000
175	A	297	TYR	0	-0.016	-0.024	38.178	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	298	HIS	0	0.032	0.027	34.280	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	299	LEU	0	-0.002	0.014	38.100	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	300	LYS	1	0.753	0.859	39.209	0.097	0.097	0.000	0.000	0.000	0.000
179	A	301	HIS	0	-0.001	-0.003	31.691	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	302	LEU	0	-0.004	0.004	35.746	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	303	ALA	0	-0.012	-0.004	37.375	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	304	ILE	0	-0.018	-0.008	33.907	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	305	ALA	0	0.025	0.030	33.362	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	306	GLN	0	0.069	0.029	34.355	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	307	GLU	-1	-0.918	-0.930	36.652	-0.193	-0.193	0.000	0.000	0.000	0.000
186	A	308	LEU	0	-0.051	-0.031	30.458	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	309	LYS	1	0.824	0.895	32.600	0.189	0.189	0.000	0.000	0.000	0.000
188	A	310	ASP	-1	-0.777	-0.880	28.575	-0.245	-0.245	0.000	0.000	0.000	0.000
189	A	311	ARG	1	0.925	0.964	30.599	0.145	0.145	0.000	0.000	0.000	0.000
190	A	312	ILE	0	0.045	0.022	24.950	0.016	0.016	0.000	0.000	0.000	0.000
191	A	313	GLY	0	0.047	0.026	29.019	0.013	0.013	0.000	0.000	0.000	0.000
192	A	314	GLU	-1	-0.937	-0.990	30.302	-0.131	-0.131	0.000	0.000	0.000	0.000
193	A	315	GLY	0	0.022	0.017	32.474	0.012	0.012	0.000	0.000	0.000	0.000
194	A	316	ARG	1	0.863	0.940	24.739	0.153	0.153	0.000	0.000	0.000	0.000
195	A	317	ALA	0	0.007	0.012	32.028	0.012	0.012	0.000	0.000	0.000	0.000
196	A	318	CYS	0	-0.074	-0.029	35.174	0.010	0.010	0.000	0.000	0.000	0.000
197	A	319	TRP	0	0.064	0.042	34.053	0.007	0.007	0.000	0.000	0.000	0.000
198	A	320	SER	0	0.017	-0.018	34.208	0.008	0.008	0.000	0.000	0.000	0.000
199	A	321	LEU	0	-0.030	-0.012	36.489	0.007	0.007	0.000	0.000	0.000	0.000
200	A	322	GLY	0	0.017	0.014	39.699	0.006	0.006	0.000	0.000	0.000	0.000
201	A	323	ASN	0	-0.071	-0.024	38.097	0.005	0.005	0.000	0.000	0.000	0.000
202	A	324	ALA	0	0.038	0.010	40.052	0.005	0.005	0.000	0.000	0.000	0.000
203	A	325	TYR	0	-0.001	-0.019	41.821	0.005	0.005	0.000	0.000	0.000	0.000
204	A	326	THR	0	-0.007	-0.003	42.946	0.005	0.005	0.000	0.000	0.000	0.000
205	A	327	ALA	0	-0.068	-0.022	43.320	0.004	0.004	0.000	0.000	0.000	0.000
206	A	328	LEU	0	-0.052	-0.030	45.328	0.001	0.001	0.000	0.000	0.000	0.000
207	A	329	GLY	0	-0.009	0.010	48.097	0.002	0.002	0.000	0.000	0.000	0.000
208	A	330	ASN	0	-0.039	-0.007	48.333	0.002	0.002	0.000	0.000	0.000	0.000
209	A	331	HIS	0	0.019	-0.025	48.129	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	332	ASP	-1	-0.884	-0.922	48.444	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	333	GLN	0	0.008	-0.019	46.515	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	334	ALA	0	-0.039	-0.010	44.113	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	335	MET	0	-0.028	-0.027	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	336	HIS	0	-0.004	0.023	44.384	0.000	0.000	0.000	0.000	0.000	0.000
215	A	337	PHE	0	0.021	-0.007	40.358	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	338	ALA	0	0.034	0.020	39.489	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	339	GLU	-1	-0.883	-0.932	39.375	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	340	LYS	1	0.769	0.872	39.262	0.076	0.076	0.000	0.000	0.000	0.000
219	A	341	HIS	0	-0.073	-0.059	32.310	0.003	0.003	0.000	0.000	0.000	0.000
220	A	342	LEU	0	0.011	0.000	35.285	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	343	GLU	-1	-0.861	-0.905	36.359	-0.079	-0.079	0.000	0.000	0.000	0.000
222	A	344	ILE	0	-0.031	0.001	31.976	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	345	SER	0	0.060	0.029	31.479	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	346	ARG	1	0.822	0.895	31.452	0.084	0.084	0.000	0.000	0.000	0.000
225	A	347	GLU	-1	-0.896	-0.955	31.850	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	348	VAL	0	0.002	-0.006	27.545	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	349	GLY	0	-0.028	-0.009	27.063	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	350	ASP	-1	-0.950	-0.968	27.630	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	351	LEU	0	-0.068	-0.017	25.677	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	352	GLU	-1	-0.894	-0.948	23.428	-0.113	-0.113	0.000	0.000	0.000	0.000
231	A	353	VAL	0	-0.053	-0.004	20.348	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	354	LEU	0	0.002	0.011	21.020	0.024	0.024	0.000	0.000	0.000	0.000
233	A	355	PHE	0	-0.042	-0.023	20.412	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	356	GLN	0	-0.005	-0.030	17.830	0.054	0.054	0.000	0.000	0.000	0.000
235	A	357	GLY	0	0.033	0.037	15.187	-0.080	-0.080	0.000	0.000	0.000	0.000
236	A	358	PRO	0	-0.047	-0.010	15.111	-0.051	-0.051	0.000	0.000	0.000	0.000
237	A	586	PRO	0	0.027	0.003	13.846	0.042	0.042	0.000	0.000	0.000	0.000
238	A	587	ASP	-1	-0.881	-0.941	16.464	-0.124	-0.124	0.000	0.000	0.000	0.000
239	A	588	GLU	-1	-0.925	-0.954	14.447	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	589	ASP	-1	-0.899	-0.954	19.159	-0.091	-0.091	0.000	0.000	0.000	0.000
241	A	590	PHE	0	-0.012	-0.024	19.161	0.017	0.017	0.000	0.000	0.000	0.000
242	A	591	PHE	0	0.055	0.031	24.293	0.016	0.016	0.000	0.000	0.000	0.000
243	A	592	ASP	-1	-0.868	-0.950	27.288	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	593	ILE	0	-0.001	0.007	25.855	0.010	0.010	0.000	0.000	0.000	0.000
245	A	594	LEU	0	-0.050	-0.031	26.461	0.010	0.010	0.000	0.000	0.000	0.000
246	A	595	VAL	0	-0.007	0.010	29.901	0.006	0.006	0.000	0.000	0.000	0.000
247	A	596	LYS	1	0.898	0.967	32.556	0.032	0.032	0.000	0.000	0.000	0.000
248	A	597	CYS	0	0.024	0.004	31.834	0.010	0.010	0.000	0.000	0.000	0.000
249	A	598	GLN	0	-0.038	-0.013	34.615	0.009	0.009	0.000	0.000	0.000	0.000
250	A	599	GLY	0	-0.028	-0.015	38.233	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	600	SER	0	0.018	-0.013	39.151	0.002	0.002	0.000	0.000	0.000	0.000
252	A	601	ARG	1	0.891	0.942	40.678	0.006	0.006	0.000	0.000	0.000	0.000
253	A	602	LEU	0	0.024	0.013	35.282	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	603	ASP	-1	-0.915	-0.946	35.612	0.004	0.004	0.000	0.000	0.000	0.000
255	A	604	ASP	-1	-0.891	-0.962	35.777	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	605	GLN	0	-0.076	-0.016	30.899	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	606	ARG	1	0.866	0.930	29.474	0.035	0.035	0.000	0.000	0.000	0.000
258	A	607	CYS	0	-0.003	-0.021	23.266	0.003	0.003	0.000	0.000	0.000	0.000
259	A	608	ALA	0	0.026	0.043	23.158	0.010	0.010	0.000	0.000	0.000	0.000
260	A	609	PRO	0	0.010	-0.011	20.090	0.016	0.016	0.000	0.000	0.000	0.000
261	A	610	PRO	0	0.052	0.003	15.481	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	611	SER	0	-0.115	-0.086	17.003	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	612	ALA	0	0.007	-0.003	17.915	-0.050	-0.050	0.000	0.000	0.000	0.000
264	A	613	ALA	0	0.006	0.033	18.691	0.012	0.012	0.000	0.000	0.000	0.000
265	A	614	THR	0	-0.030	-0.009	18.332	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	615	LYS	1	0.910	0.964	20.524	0.280	0.280	0.000	0.000	0.000	0.000
267	A	616	GLY	0	0.018	-0.002	22.863	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	617	PRO	0	-0.042	-0.030	25.043	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	618	THR	0	-0.069	-0.068	26.296	0.007	0.007	0.000	0.000	0.000	0.000
270	A	619	VAL	0	0.000	0.011	25.582	0.020	0.020	0.000	0.000	0.000	0.000
271	A	620	PRO	0	-0.020	0.012	25.820	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	621	ASP	-1	-0.913	-0.954	22.127	-0.333	-0.333	0.000	0.000	0.000	0.000
273	A	622	GLU	-1	-0.876	-0.911	22.748	-0.128	-0.128	0.000	0.000	0.000	0.000
274	A	623	ASP	-1	-0.766	-0.850	25.192	-0.113	-0.113	0.000	0.000	0.000	0.000
275	A	624	PHE	0	0.006	-0.008	27.291	0.014	0.014	0.000	0.000	0.000	0.000
276	A	625	PHE	0	0.037	0.013	26.228	0.016	0.016	0.000	0.000	0.000	0.000
277	A	626	SER	0	0.070	0.037	27.296	0.007	0.007	0.000	0.000	0.000	0.000
278	A	627	LEU	0	0.017	0.023	28.646	0.013	0.013	0.000	0.000	0.000	0.000
279	A	628	ILE	0	0.046	0.022	32.047	0.008	0.008	0.000	0.000	0.000	0.000
280	A	629	LEU	0	-0.008	0.004	31.700	0.006	0.006	0.000	0.000	0.000	0.000
281	A	630	ARG	1	0.908	0.942	32.964	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	631	SER	0	-0.032	-0.021	35.012	0.006	0.006	0.000	0.000	0.000	0.000
283	A	632	GLN	0	-0.007	-0.014	37.349	0.002	0.002	0.000	0.000	0.000	0.000
284	A	633	ALA	0	-0.024	-0.004	37.521	0.003	0.003	0.000	0.000	0.000	0.000
285	A	634	LYS	1	0.821	0.892	38.823	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	635	ARG	1	0.993	0.989	40.316	0.023	0.023	0.000	0.000	0.000	0.000
287	A	636	MET	0	-0.027	0.005	41.795	0.000	0.000	0.000	0.000	0.000	0.000
288	A	637	ASP	-1	-0.867	-0.946	41.567	0.022	0.022	0.000	0.000	0.000	0.000
289	A	638	GLU	-1	-0.891	-0.917	43.566	0.008	0.008	0.000	0.000	0.000	0.000
290	A	639	GLN	0	-0.003	-0.004	46.685	0.001	0.001	0.000	0.000	0.000	0.000
291	A	640	ARG	1	0.798	0.903	44.378	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	641	VAL	0	-0.013	0.013	50.047	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:110:ASN)