FMO DATABASE

FMODB ID: 98N52

Calculation Name: 2ZII-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZII

Chain ID: A

ChEMBL ID:

UniProt ID: Q06385

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4151146.737079
FMO2-HF: Nuclear repulsion	4037207.985211
FMO2-HF: Total energy	-113938.751868
FMO2-MP2: Total energy	-114269.143271

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:63:ASN)

Summations of interaction energy for fragment #1(A:63: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.
-17.444	-27.944	35.857	-11.624	-13.735	0.013

Interaction energy analysis for fragmet #1(A:63:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.000

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	65	PRO	0	-0.004	0.017	3.859	-1.636	-0.364	-0.018	-0.536	-0.718	0.002
4	A	66	THR	0	-0.006	-0.013	6.105	0.362	0.362	0.000	0.000	0.000	0.000
5	A	67	LEU	0	0.000	-0.007	9.308	0.120	0.120	0.000	0.000	0.000	0.000
6	A	68	THR	0	-0.018	0.005	11.014	0.088	0.088	0.000	0.000	0.000	0.000
7	A	69	LEU	0	0.031	-0.006	12.550	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	70	MET	0	-0.032	-0.010	14.322	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	71	GLU	-1	-0.844	-0.919	14.561	0.189	0.189	0.000	0.000	0.000	0.000
10	A	72	GLU	-1	-0.859	-0.943	12.529	0.245	0.245	0.000	0.000	0.000	0.000
11	A	73	VAL	0	0.025	0.013	16.659	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	74	LEU	0	-0.024	-0.022	19.686	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	75	LEU	0	-0.007	-0.018	17.431	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	76	MET	0	-0.040	0.005	19.735	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	77	GLY	0	-0.009	-0.001	22.181	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	78	LEU	0	-0.060	-0.014	23.655	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	79	ARG	1	0.880	0.914	25.870	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	80	ASP	-1	-0.867	-0.917	27.119	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	81	ARG	1	0.908	0.947	28.720	0.004	0.004	0.000	0.000	0.000	0.000
20	A	82	GLU	-1	-0.897	-0.951	31.732	0.032	0.032	0.000	0.000	0.000	0.000
21	A	83	GLY	0	0.080	0.054	28.819	0.007	0.007	0.000	0.000	0.000	0.000
22	A	84	TYR	0	0.029	0.013	29.752	0.008	0.008	0.000	0.000	0.000	0.000
23	A	85	LEU	0	-0.022	-0.015	31.612	0.006	0.006	0.000	0.000	0.000	0.000
24	A	86	SER	0	-0.033	-0.027	29.236	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	87	PHE	0	-0.011	0.010	31.084	0.003	0.003	0.000	0.000	0.000	0.000
26	A	88	TRP	0	0.046	0.011	25.955	0.009	0.009	0.000	0.000	0.000	0.000
27	A	89	ASN	0	-0.006	-0.025	30.396	0.004	0.004	0.000	0.000	0.000	0.000
28	A	90	ASP	-1	-0.794	-0.910	30.058	0.189	0.189	0.000	0.000	0.000	0.000
29	A	91	SER	0	0.026	0.036	29.227	0.013	0.013	0.000	0.000	0.000	0.000
30	A	92	ILE	0	0.033	0.006	24.371	0.024	0.024	0.000	0.000	0.000	0.000
31	A	93	SER	0	-0.074	-0.040	25.006	0.034	0.034	0.000	0.000	0.000	0.000
32	A	94	TYR	0	0.038	-0.007	25.532	0.033	0.033	0.000	0.000	0.000	0.000
33	A	95	ALA	0	0.078	0.032	23.245	0.038	0.038	0.000	0.000	0.000	0.000
34	A	96	LEU	0	-0.079	-0.037	20.538	0.051	0.051	0.000	0.000	0.000	0.000
35	A	97	ARG	1	0.822	0.907	20.188	-0.258	-0.258	0.000	0.000	0.000	0.000
36	A	98	GLY	0	0.086	0.040	20.242	0.050	0.050	0.000	0.000	0.000	0.000
37	A	99	CYS	0	-0.030	-0.010	17.035	0.079	0.079	0.000	0.000	0.000	0.000
38	A	100	ILE	0	-0.006	0.000	15.757	0.119	0.119	0.000	0.000	0.000	0.000
39	A	101	ILE	0	0.008	0.011	15.708	0.115	0.115	0.000	0.000	0.000	0.000
40	A	102	ILE	0	0.025	0.014	12.988	0.124	0.124	0.000	0.000	0.000	0.000
41	A	103	GLU	-1	-0.764	-0.870	10.139	1.464	1.464	0.000	0.000	0.000	0.000
42	A	104	LEU	0	-0.006	-0.022	10.947	0.310	0.310	0.000	0.000	0.000	0.000
43	A	105	ALA	0	-0.010	0.006	12.203	0.130	0.130	0.000	0.000	0.000	0.000
44	A	106	LEU	0	-0.021	-0.018	8.149	0.231	0.231	0.000	0.000	0.000	0.000
45	A	107	ARG	1	0.813	0.915	7.250	-0.737	-0.737	0.000	0.000	0.000	0.000
46	A	108	GLY	0	0.002	0.006	8.505	0.004	0.004	0.000	0.000	0.000	0.000
47	A	109	LYS	1	0.835	0.920	10.370	-1.764	-1.764	0.000	0.000	0.000	0.000
48	A	110	ILE	0	-0.010	-0.001	13.355	-0.183	-0.183	0.000	0.000	0.000	0.000
49	A	111	ARG	1	0.857	0.897	14.486	-0.518	-0.518	0.000	0.000	0.000	0.000
50	A	112	ILE	0	0.012	0.015	16.858	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	113	LEU	0	-0.036	-0.019	20.120	0.006	0.006	0.000	0.000	0.000	0.000
52	A	114	ASP	-1	-0.939	-0.957	21.592	0.461	0.461	0.000	0.000	0.000	0.000
53	A	115	ASP	-1	-0.811	-0.908	23.447	0.285	0.285	0.000	0.000	0.000	0.000
54	A	116	SER	0	-0.074	-0.051	27.174	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	117	ALA	0	-0.001	0.000	28.595	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	118	ARG	1	0.855	0.914	22.548	-0.504	-0.504	0.000	0.000	0.000	0.000
57	A	119	LYS	1	0.940	0.957	25.412	-0.384	-0.384	0.000	0.000	0.000	0.000
58	A	120	ARG	1	0.843	0.937	29.184	-0.253	-0.253	0.000	0.000	0.000	0.000
59	A	121	PHE	0	-0.015	-0.005	30.089	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	122	ASP	-1	-0.774	-0.871	28.997	0.305	0.305	0.000	0.000	0.000	0.000
61	A	123	LEU	0	-0.043	-0.016	22.649	0.016	0.016	0.000	0.000	0.000	0.000
62	A	124	SER	0	-0.029	-0.012	24.750	0.018	0.018	0.000	0.000	0.000	0.000
63	A	125	GLU	-1	-0.926	-0.969	25.771	0.287	0.287	0.000	0.000	0.000	0.000
64	A	126	ARG	1	0.758	0.881	24.255	-0.428	-0.428	0.000	0.000	0.000	0.000
65	A	127	LEU	0	-0.006	-0.012	24.670	0.024	0.024	0.000	0.000	0.000	0.000
66	A	128	ILE	0	-0.027	0.004	19.881	0.033	0.033	0.000	0.000	0.000	0.000
67	A	129	GLU	-1	-0.820	-0.916	20.245	0.502	0.502	0.000	0.000	0.000	0.000
68	A	130	VAL	0	0.001	-0.008	18.230	0.087	0.087	0.000	0.000	0.000	0.000
69	A	131	ILE	0	-0.053	-0.019	13.835	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	132	ASP	-1	-0.796	-0.864	12.486	1.241	1.241	0.000	0.000	0.000	0.000
71	A	133	SER	0	-0.026	-0.024	15.247	0.039	0.039	0.000	0.000	0.000	0.000
72	A	134	SER	0	-0.097	-0.067	13.838	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	135	LYS	1	0.911	0.956	14.407	-0.368	-0.368	0.000	0.000	0.000	0.000
74	A	136	THR	0	-0.029	-0.018	11.776	0.192	0.192	0.000	0.000	0.000	0.000
75	A	137	GLY	0	-0.050	-0.021	11.255	0.074	0.074	0.000	0.000	0.000	0.000
76	A	138	GLU	-1	-0.901	-0.948	12.155	0.383	0.383	0.000	0.000	0.000	0.000
77	A	139	VAL	0	0.003	-0.013	14.814	0.028	0.028	0.000	0.000	0.000	0.000
78	A	140	LEU	0	0.025	0.010	18.076	0.010	0.010	0.000	0.000	0.000	0.000
79	A	141	LEU	0	0.047	0.034	12.499	0.005	0.005	0.000	0.000	0.000	0.000
80	A	142	ASP	-1	-0.704	-0.872	15.785	0.741	0.741	0.000	0.000	0.000	0.000
81	A	143	GLU	-1	-0.901	-0.944	17.914	0.293	0.293	0.000	0.000	0.000	0.000
82	A	144	THR	0	0.005	0.009	19.276	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	145	LEU	0	0.056	0.023	15.237	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	146	GLN	0	-0.115	-0.054	19.546	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	147	LEU	0	-0.010	0.004	22.709	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	148	MET	0	0.008	0.009	19.472	0.010	0.010	0.000	0.000	0.000	0.000
87	A	149	LYS	1	0.890	0.952	21.449	-0.448	-0.448	0.000	0.000	0.000	0.000
88	A	150	ASN	0	-0.126	-0.088	22.995	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	151	ASP	-1	-0.758	-0.806	26.132	0.288	0.288	0.000	0.000	0.000	0.000
90	A	152	GLU	-1	-0.986	-0.990	26.668	0.303	0.303	0.000	0.000	0.000	0.000
91	A	153	PRO	0	-0.006	-0.020	25.380	0.017	0.017	0.000	0.000	0.000	0.000
92	A	154	LEU	0	0.026	0.014	25.292	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	155	SER	0	0.000	-0.001	24.836	0.036	0.036	0.000	0.000	0.000	0.000
94	A	156	ILE	0	0.002	0.013	20.858	0.007	0.007	0.000	0.000	0.000	0.000
95	A	157	SER	0	0.030	0.002	23.586	0.002	0.002	0.000	0.000	0.000	0.000
96	A	158	ASN	0	0.016	0.021	26.441	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	159	TRP	0	0.064	0.025	23.255	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	160	ILE	0	-0.035	-0.009	21.953	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	161	ASP	-1	-0.789	-0.881	24.999	0.272	0.272	0.000	0.000	0.000	0.000
100	A	162	LEU	0	-0.064	-0.026	27.510	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	163	LEU	0	-0.063	-0.045	22.086	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	164	SER	0	-0.012	-0.022	26.284	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	165	GLY	0	-0.087	-0.027	28.169	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	166	GLU	-1	-0.867	-0.931	30.790	0.207	0.207	0.000	0.000	0.000	0.000
105	A	167	THR	0	-0.024	0.013	32.413	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	168	TRP	0	-0.005	-0.007	34.281	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	169	ASN	0	-0.021	-0.019	34.670	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	170	LEU	0	0.014	-0.012	36.516	0.003	0.003	0.000	0.000	0.000	0.000
109	A	171	LEU	0	-0.033	-0.014	36.360	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	172	LYS	1	0.942	0.985	30.250	-0.285	-0.285	0.000	0.000	0.000	0.000
111	A	173	ILE	0	0.067	0.049	32.450	0.011	0.011	0.000	0.000	0.000	0.000
112	A	174	ASN	0	-0.071	-0.048	30.998	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	175	TYR	0	-0.033	-0.066	27.868	0.002	0.002	0.000	0.000	0.000	0.000
114	A	176	GLN	0	0.015	0.041	27.472	0.017	0.017	0.000	0.000	0.000	0.000
115	A	177	LEU	0	0.019	0.018	22.247	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	178	LYS	1	0.905	0.946	26.422	-0.242	-0.242	0.000	0.000	0.000	0.000
117	A	179	GLN	0	0.015	-0.014	26.472	0.019	0.019	0.000	0.000	0.000	0.000
118	A	180	VAL	0	0.039	0.022	22.461	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	181	ARG	1	1.000	1.001	23.207	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	182	GLU	-1	-0.895	-0.937	24.472	0.154	0.154	0.000	0.000	0.000	0.000
121	A	183	ARG	1	0.751	0.852	21.476	-0.285	-0.285	0.000	0.000	0.000	0.000
122	A	184	LEU	0	0.022	0.023	18.532	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	185	ALA	0	0.012	0.013	20.129	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	186	LYS	1	0.824	0.901	19.777	-0.165	-0.165	0.000	0.000	0.000	0.000
125	A	187	GLY	0	0.021	0.017	17.921	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	188	LEU	0	0.036	-0.002	17.105	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	189	VAL	0	-0.037	-0.005	18.991	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	190	ASP	-1	-0.905	-0.925	17.986	0.042	0.042	0.000	0.000	0.000	0.000
129	A	191	LYS	1	0.839	0.920	12.295	-0.232	-0.232	0.000	0.000	0.000	0.000
130	A	192	GLY	0	-0.029	-0.007	16.519	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	193	VAL	0	0.023	0.014	16.992	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	194	LEU	0	-0.050	-0.005	19.688	0.005	0.005	0.000	0.000	0.000	0.000
133	A	195	ARG	1	0.938	0.978	23.069	0.042	0.042	0.000	0.000	0.000	0.000
134	A	196	THR	0	-0.013	-0.023	25.758	0.014	0.014	0.000	0.000	0.000	0.000
135	A	197	GLU	-1	-0.918	-0.970	28.454	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	198	MET	0	-0.008	0.020	32.205	0.011	0.011	0.000	0.000	0.000	0.000
137	A	199	LYS	1	0.886	0.958	35.440	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	200	ASN	0	-0.027	-0.036	37.715	0.002	0.002	0.000	0.000	0.000	0.000
139	A	201	PHE	0	-0.030	-0.014	38.252	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	202	PHE	0	-0.019	-0.013	43.250	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	203	LEU	0	-0.021	-0.017	46.464	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	204	PHE	0	-0.016	-0.009	39.457	0.003	0.003	0.000	0.000	0.000	0.000
143	A	205	ASP	-1	-0.799	-0.873	39.008	0.015	0.015	0.000	0.000	0.000	0.000
144	A	206	MET	0	-0.049	-0.024	35.621	0.006	0.006	0.000	0.000	0.000	0.000
145	A	207	ALA	0	0.036	0.004	31.452	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	208	THR	0	-0.096	-0.052	31.406	0.007	0.007	0.000	0.000	0.000	0.000
147	A	209	HIS	0	0.076	0.019	26.001	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	210	PRO	0	-0.084	-0.023	27.114	0.004	0.004	0.000	0.000	0.000	0.000
149	A	211	ILE	0	0.076	0.026	22.968	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	212	ALA	0	-0.076	-0.058	22.510	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	213	ASP	-1	-0.769	-0.842	17.908	-0.259	-0.259	0.000	0.000	0.000	0.000
152	A	214	ALA	0	0.000	-0.026	20.394	0.015	0.015	0.000	0.000	0.000	0.000
153	A	215	SER	0	-0.078	-0.037	18.132	0.006	0.006	0.000	0.000	0.000	0.000
154	A	216	CYS	0	0.016	0.024	14.745	0.013	0.013	0.000	0.000	0.000	0.000
155	A	217	LYS	1	0.955	0.974	16.625	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	218	GLU	-1	-0.795	-0.880	19.098	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	219	ALA	0	-0.046	-0.016	14.539	0.017	0.017	0.000	0.000	0.000	0.000
158	A	220	ILE	0	0.010	-0.002	14.455	0.024	0.024	0.000	0.000	0.000	0.000
159	A	221	LYS	1	0.856	0.929	16.253	0.070	0.070	0.000	0.000	0.000	0.000
160	A	222	ARG	1	0.922	0.947	16.802	0.230	0.230	0.000	0.000	0.000	0.000
161	A	223	ARG	1	0.871	0.950	12.166	-0.185	-0.185	0.000	0.000	0.000	0.000
162	A	224	VAL	0	0.068	0.040	16.701	0.022	0.022	0.000	0.000	0.000	0.000
163	A	225	LEU	0	0.007	-0.007	19.337	0.003	0.003	0.000	0.000	0.000	0.000
164	A	226	SER	0	-0.033	-0.013	18.068	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	227	VAL	0	-0.002	-0.005	17.462	0.003	0.003	0.000	0.000	0.000	0.000
166	A	228	LEU	0	-0.022	-0.015	20.321	0.004	0.004	0.000	0.000	0.000	0.000
167	A	229	VAL	0	-0.030	-0.021	23.653	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	230	SER	0	-0.030	0.003	21.820	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	231	ARG	1	0.889	0.934	24.662	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	232	ASN	0	-0.026	-0.019	22.134	0.027	0.027	0.000	0.000	0.000	0.000
171	A	233	MET	0	0.027	0.040	15.653	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	234	GLU	-1	-0.942	-0.970	16.065	-0.163	-0.163	0.000	0.000	0.000	0.000
173	A	235	LEU	0	-0.043	-0.021	11.569	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	236	SER	0	-0.037	-0.021	14.099	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	237	TYR	0	0.003	-0.001	8.606	0.139	0.139	0.000	0.000	0.000	0.000
176	A	238	ASN	0	-0.014	-0.013	10.211	0.027	0.027	0.000	0.000	0.000	0.000
177	A	239	GLU	-1	-0.876	-0.938	9.487	-0.772	-0.772	0.000	0.000	0.000	0.000
178	A	240	TYR	0	-0.054	-0.059	9.068	-0.155	-0.155	0.000	0.000	0.000	0.000
179	A	241	PHE	0	-0.039	-0.013	7.216	0.019	0.019	0.000	0.000	0.000	0.000
180	A	242	PRO	0	0.059	0.036	4.894	0.062	0.062	0.000	0.000	0.000	0.000
181	A	243	GLU	-1	-0.900	-0.960	5.698	-2.304	-2.304	0.000	0.000	0.000	0.000
182	A	244	THR	0	-0.001	-0.011	2.082	0.509	-2.718	8.158	-2.085	-2.847	-0.002
183	A	245	THR	0	-0.109	-0.042	1.913	-4.034	-4.930	10.395	-5.092	-4.408	-0.012
184	A	246	SER	0	-0.001	-0.025	1.730	-5.466	-13.462	17.225	-3.738	-5.491	0.021
185	A	247	PHE	0	-0.009	-0.011	3.559	-3.239	-2.892	0.097	-0.173	-0.271	0.004
186	A	248	LYS	1	0.949	0.998	6.769	-1.543	-1.543	0.000	0.000	0.000	0.000
187	A	249	ILE	0	0.005	-0.028	8.296	-0.358	-0.358	0.000	0.000	0.000	0.000
188	A	250	ILE	0	0.030	0.029	10.778	-0.157	-0.157	0.000	0.000	0.000	0.000
189	A	251	ARG	1	0.862	0.912	6.867	-2.077	-2.077	0.000	0.000	0.000	0.000
190	A	252	THR	0	0.014	0.010	11.463	-0.249	-0.249	0.000	0.000	0.000	0.000
191	A	253	LEU	0	-0.012	-0.003	13.864	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	254	ALA	0	0.002	-0.007	14.194	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	255	LEU	0	-0.035	-0.008	14.852	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	256	ILE	0	0.007	0.018	16.618	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	257	CYS	0	0.021	0.015	19.449	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	258	GLY	0	0.077	0.021	19.639	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	259	SER	0	-0.092	-0.093	19.710	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	260	TYR	0	-0.052	-0.049	22.155	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	261	GLY	0	0.061	0.050	24.235	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	262	ALA	0	-0.045	-0.033	24.415	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	263	ASN	0	-0.039	0.000	26.157	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	264	VAL	0	-0.027	-0.021	23.521	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	265	LEU	0	-0.022	-0.007	22.359	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	266	GLU	-1	-0.915	-0.981	25.040	0.098	0.098	0.000	0.000	0.000	0.000
205	A	267	ASN	0	-0.013	0.003	26.090	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	268	VAL	0	-0.047	-0.020	22.600	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	269	LEU	0	-0.031	-0.014	24.986	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	270	THR	0	0.013	0.005	28.061	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	271	THR	0	-0.024	-0.021	30.722	0.000	0.000	0.000	0.000	0.000	0.000
210	A	272	LEU	0	-0.043	-0.001	27.550	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	273	GLU	-1	-0.886	-0.964	31.842	0.037	0.037	0.000	0.000	0.000	0.000
212	A	274	TYR	0	0.032	-0.016	33.978	0.006	0.006	0.000	0.000	0.000	0.000
213	A	275	GLU	-1	-0.814	-0.884	34.588	0.064	0.064	0.000	0.000	0.000	0.000
214	A	276	LYS	1	0.902	0.953	30.008	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	277	ARG	1	0.876	0.958	30.288	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	278	ASP	-1	-0.892	-0.953	30.662	0.110	0.110	0.000	0.000	0.000	0.000
217	A	279	LYS	1	0.880	0.946	30.464	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	280	ALA	0	-0.019	0.000	26.690	0.014	0.014	0.000	0.000	0.000	0.000
219	A	281	ILE	0	0.006	-0.001	26.797	0.022	0.022	0.000	0.000	0.000	0.000
220	A	282	SER	0	0.107	0.052	28.295	0.017	0.017	0.000	0.000	0.000	0.000
221	A	283	ARG	1	0.793	0.878	22.871	-0.197	-0.197	0.000	0.000	0.000	0.000
222	A	284	ALA	0	-0.035	-0.033	23.876	0.028	0.028	0.000	0.000	0.000	0.000
223	A	285	GLU	-1	-0.838	-0.924	24.578	0.211	0.211	0.000	0.000	0.000	0.000
224	A	286	GLU	-1	-0.856	-0.897	26.136	0.200	0.200	0.000	0.000	0.000	0.000
225	A	287	ILE	0	-0.018	-0.011	20.097	0.026	0.026	0.000	0.000	0.000	0.000
226	A	288	MET	0	0.007	0.011	22.293	0.056	0.056	0.000	0.000	0.000	0.000
227	A	289	ALA	0	0.019	0.060	23.962	0.024	0.024	0.000	0.000	0.000	0.000
228	A	290	GLN	0	-0.049	-0.012	21.764	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	291	PHE	0	-0.053	-0.039	16.657	0.025	0.025	0.000	0.000	0.000	0.000
230	A	292	SER	0	-0.035	-0.057	20.758	0.048	0.048	0.000	0.000	0.000	0.000
231	A	293	GLN	0	0.020	-0.002	23.035	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	294	TYR	0	-0.030	0.007	17.657	0.061	0.061	0.000	0.000	0.000	0.000
233	A	295	PRO	0	-0.030	-0.046	21.108	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	296	PHE	0	0.007	-0.001	15.513	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	297	ASP	-1	-0.827	-0.904	20.931	0.263	0.263	0.000	0.000	0.000	0.000
236	A	298	LEU	0	-0.076	-0.041	17.493	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	299	GLU	-1	-0.831	-0.904	21.946	0.255	0.255	0.000	0.000	0.000	0.000
238	A	300	LYS	1	0.849	0.933	25.303	-0.270	-0.270	0.000	0.000	0.000	0.000
239	A	301	GLU	-1	-0.863	-0.913	24.811	0.213	0.213	0.000	0.000	0.000	0.000
240	A	302	THR	0	-0.090	-0.052	25.878	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	303	GLU	-1	-0.886	-0.945	28.346	0.087	0.087	0.000	0.000	0.000	0.000
242	A	304	LEU	0	-0.045	-0.018	28.736	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	305	GLY	0	-0.013	-0.002	29.151	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	306	VAL	0	-0.034	-0.027	24.789	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	307	SER	0	-0.029	0.010	21.009	0.024	0.024	0.000	0.000	0.000	0.000
246	A	308	VAL	0	0.033	0.003	22.809	0.027	0.027	0.000	0.000	0.000	0.000
247	A	309	ASN	0	0.023	0.018	18.872	0.015	0.015	0.000	0.000	0.000	0.000
248	A	310	LEU	0	-0.017	-0.004	17.088	0.023	0.023	0.000	0.000	0.000	0.000
249	A	311	ASN	0	0.052	-0.006	17.853	0.093	0.093	0.000	0.000	0.000	0.000
250	A	312	LYS	1	0.747	0.858	17.522	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	313	GLU	-1	-0.814	-0.917	15.005	0.146	0.146	0.000	0.000	0.000	0.000
252	A	314	VAL	0	-0.032	-0.007	13.900	0.107	0.107	0.000	0.000	0.000	0.000
253	A	315	LYS	1	0.856	0.905	14.054	-0.190	-0.190	0.000	0.000	0.000	0.000
254	A	316	GLU	-1	-0.795	-0.875	13.869	0.181	0.181	0.000	0.000	0.000	0.000
255	A	317	GLU	-1	-0.826	-0.913	8.863	1.661	1.661	0.000	0.000	0.000	0.000
256	A	318	ILE	0	-0.052	-0.030	10.103	0.324	0.324	0.000	0.000	0.000	0.000
257	A	319	GLU	-1	-0.964	-0.956	12.584	0.380	0.380	0.000	0.000	0.000	0.000
258	A	320	ASN	0	-0.061	-0.043	9.063	-0.237	-0.237	0.000	0.000	0.000	0.000
259	A	321	ASN	0	-0.026	-0.014	5.796	-0.380	-0.380	0.000	0.000	0.000	0.000
260	A	322	PRO	0	0.107	0.064	9.206	0.143	0.143	0.000	0.000	0.000	0.000
261	A	323	GLY	0	-0.012	-0.020	11.858	0.115	0.115	0.000	0.000	0.000	0.000
262	A	324	HIS	1	0.857	0.928	8.744	-2.087	-2.087	0.000	0.000	0.000	0.000
263	A	325	ASP	-1	-0.821	-0.898	12.808	0.752	0.752	0.000	0.000	0.000	0.000
264	A	326	LEU	0	-0.041	-0.021	16.225	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	327	GLN	0	-0.007	-0.015	11.058	0.195	0.195	0.000	0.000	0.000	0.000
266	A	328	LEU	0	0.015	0.004	11.525	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	329	GLU	-1	-0.734	-0.848	14.800	0.478	0.478	0.000	0.000	0.000	0.000
268	A	330	VAL	0	0.007	-0.003	16.165	-0.065	-0.065	0.000	0.000	0.000	0.000
269	A	331	ILE	0	-0.008	-0.002	12.126	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	332	ALA	0	0.024	0.017	16.626	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	333	GLY	0	0.001	-0.008	19.771	-0.067	-0.067	0.000	0.000	0.000	0.000
272	A	334	VAL	0	-0.057	-0.022	18.511	-0.054	-0.054	0.000	0.000	0.000	0.000
273	A	335	PHE	0	0.013	-0.005	16.553	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	336	GLU	-1	-0.812	-0.909	21.508	0.314	0.314	0.000	0.000	0.000	0.000
275	A	337	VAL	0	-0.010	-0.010	23.846	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	338	PHE	0	-0.071	-0.027	19.228	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	339	SER	0	0.041	0.000	24.893	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	340	ARG	1	0.835	0.938	27.520	-0.315	-0.315	0.000	0.000	0.000	0.000
279	A	341	MET	0	-0.046	-0.024	26.589	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	342	ASP	-1	-0.946	-0.946	30.066	0.190	0.190	0.000	0.000	0.000	0.000
281	A	343	MET	0	-0.097	-0.029	33.243	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:63:ASN)