FMO DATABASE

FMODB ID: YV7M2

Calculation Name: 4XZ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZ7

Chain ID: A

ChEMBL ID:

UniProt ID: A5JSJ3

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	378
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5761160.579986
FMO2-HF: Nuclear repulsion	5609474.50196
FMO2-HF: Total energy	-151686.078026
FMO2-MP2: Total energy	-152131.061865

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:50:ASN)

Summations of interaction energy for fragment #1(A:50: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.
0.589	3.877	9.445	-4.699	-8.036	-0.008

Interaction energy analysis for fragmet #1(A:50:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.014

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	52	ILE	0	0.028	0.004	3.805	-1.274	0.457	-0.021	-0.778	-0.933	0.001
4	A	53	GLU	-1	-0.935	-0.968	5.981	-0.663	-0.663	0.000	0.000	0.000	0.000
5	A	54	VAL	0	0.017	0.008	9.642	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	55	LEU	0	-0.015	-0.004	12.670	0.101	0.101	0.000	0.000	0.000	0.000
7	A	56	ASN	0	0.057	0.026	15.668	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	57	TRP	0	0.088	0.015	18.911	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	58	GLU	-1	-0.833	-0.896	20.920	-0.360	-0.360	0.000	0.000	0.000	0.000
10	A	59	ALA	0	0.007	0.022	18.220	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	60	PHE	0	-0.005	-0.005	13.508	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	61	SER	0	0.007	-0.018	17.727	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	62	LYS	1	0.849	0.924	20.099	0.411	0.411	0.000	0.000	0.000	0.000
14	A	63	LYS	1	1.040	1.017	13.791	0.839	0.839	0.000	0.000	0.000	0.000
15	A	64	LEU	0	-0.008	0.004	17.550	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	65	LYS	1	0.897	0.945	18.998	0.368	0.368	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.914	-0.947	18.825	-0.480	-0.480	0.000	0.000	0.000	0.000
18	A	67	TYR	0	-0.035	-0.018	15.368	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	68	SER	0	-0.034	-0.030	18.071	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	69	SER	0	-0.036	-0.023	20.352	0.021	0.021	0.000	0.000	0.000	0.000
21	A	70	ASP	-1	-0.833	-0.919	23.832	-0.359	-0.359	0.000	0.000	0.000	0.000
22	A	71	GLN	0	-0.042	-0.011	20.578	0.023	0.023	0.000	0.000	0.000	0.000
23	A	72	ARG	1	0.859	0.914	23.539	0.349	0.349	0.000	0.000	0.000	0.000
24	A	73	GLN	0	0.011	0.012	24.335	0.017	0.017	0.000	0.000	0.000	0.000
25	A	74	PHE	0	-0.014	0.001	18.801	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	75	HIS	0	0.038	0.046	19.591	0.046	0.046	0.000	0.000	0.000	0.000
27	A	76	VAL	0	-0.004	0.001	18.021	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	77	LEU	0	0.013	0.011	14.109	0.067	0.067	0.000	0.000	0.000	0.000
29	A	78	LYS	1	0.886	0.938	15.868	0.282	0.282	0.000	0.000	0.000	0.000
30	A	79	LEU	0	-0.008	-0.017	10.775	0.051	0.051	0.000	0.000	0.000	0.000
31	A	80	GLY	0	-0.015	-0.021	14.896	0.046	0.046	0.000	0.000	0.000	0.000
32	A	81	PHE	0	-0.011	-0.001	17.434	0.056	0.056	0.000	0.000	0.000	0.000
33	A	82	GLU	-1	-0.826	-0.906	18.551	-0.286	-0.286	0.000	0.000	0.000	0.000
34	A	83	ASN	0	-0.016	0.004	20.438	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	84	ARG	1	0.888	0.943	19.943	0.373	0.373	0.000	0.000	0.000	0.000
36	A	85	LEU	0	-0.048	-0.018	20.583	0.032	0.032	0.000	0.000	0.000	0.000
37	A	86	GLY	0	0.042	0.019	21.725	0.034	0.034	0.000	0.000	0.000	0.000
38	A	87	THR	0	-0.072	-0.059	22.681	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	88	LEU	0	0.023	0.003	24.149	0.018	0.018	0.000	0.000	0.000	0.000
40	A	89	SER	0	0.051	0.034	23.071	0.011	0.011	0.000	0.000	0.000	0.000
41	A	90	THR	0	0.080	0.035	24.472	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.856	0.900	22.653	0.452	0.452	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.872	-0.921	25.277	-0.283	-0.283	0.000	0.000	0.000	0.000
44	A	93	GLU	-1	-0.771	-0.882	26.385	-0.317	-0.317	0.000	0.000	0.000	0.000
45	A	94	LEU	0	-0.082	-0.043	20.312	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	95	GLU	-1	-0.900	-0.950	22.919	-0.324	-0.324	0.000	0.000	0.000	0.000
47	A	96	GLU	-1	-0.975	-0.997	25.046	-0.250	-0.250	0.000	0.000	0.000	0.000
48	A	97	PHE	0	-0.022	-0.015	21.571	0.002	0.002	0.000	0.000	0.000	0.000
49	A	98	GLY	0	0.015	0.002	21.512	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	99	LYS	1	0.932	0.989	22.557	0.260	0.260	0.000	0.000	0.000	0.000
51	A	100	ASN	0	0.017	0.003	23.678	0.009	0.009	0.000	0.000	0.000	0.000
52	A	101	ASN	0	-0.056	-0.024	18.584	0.002	0.002	0.000	0.000	0.000	0.000
53	A	102	ASN	0	0.001	0.007	16.046	0.033	0.033	0.000	0.000	0.000	0.000
54	A	103	PHE	0	-0.001	-0.007	14.862	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	104	LEU	0	-0.005	-0.007	9.310	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	105	VAL	0	-0.018	0.001	9.333	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	106	ILE	0	0.010	-0.001	3.918	-0.428	-0.325	0.000	-0.021	-0.082	0.000
58	A	107	ASN	0	-0.009	-0.018	2.079	0.137	2.703	1.238	-1.732	-2.073	-0.012
59	A	108	GLY	0	-0.008	0.000	5.588	0.554	0.554	0.000	0.000	0.000	0.000
60	A	109	LYS	1	0.929	0.973	8.642	1.994	1.994	0.000	0.000	0.000	0.000
61	A	110	VAL	0	0.032	0.016	10.297	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	111	THR	0	0.025	0.012	12.922	0.097	0.097	0.000	0.000	0.000	0.000
63	A	112	GLN	0	-0.024	-0.028	8.200	-0.233	-0.233	0.000	0.000	0.000	0.000
64	A	113	ASN	0	0.033	0.029	12.563	0.226	0.226	0.000	0.000	0.000	0.000
65	A	114	ILE	0	-0.007	0.008	12.168	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	115	HIS	0	-0.051	-0.045	15.034	0.081	0.081	0.000	0.000	0.000	0.000
67	A	116	ASP	-1	-0.894	-0.941	17.861	-0.479	-0.479	0.000	0.000	0.000	0.000
68	A	117	PHE	0	0.042	0.020	18.414	0.042	0.042	0.000	0.000	0.000	0.000
69	A	118	PRO	0	0.006	0.021	16.754	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	119	HIS	0	-0.080	-0.057	14.802	0.124	0.124	0.000	0.000	0.000	0.000
71	A	120	ILE	0	0.018	0.002	14.519	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	121	LEU	0	0.002	0.001	9.476	0.057	0.057	0.000	0.000	0.000	0.000
73	A	122	VAL	0	0.019	0.016	13.307	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	123	MET	0	-0.029	-0.021	13.331	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	124	ASN	0	0.124	0.082	15.964	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.858	0.941	18.240	0.342	0.342	0.000	0.000	0.000	0.000
77	A	126	GLY	0	0.004	-0.007	19.312	0.035	0.035	0.000	0.000	0.000	0.000
78	A	127	ASP	-1	-0.785	-0.879	15.631	-0.299	-0.299	0.000	0.000	0.000	0.000
79	A	128	VAL	0	0.004	0.004	14.566	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	129	ILE	0	-0.049	-0.043	8.273	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	130	ALA	0	0.009	0.019	10.967	0.008	0.008	0.000	0.000	0.000	0.000
82	A	131	HIS	1	0.820	0.890	8.116	0.292	0.292	0.000	0.000	0.000	0.000
83	A	132	ASN	0	0.027	0.015	8.112	0.229	0.229	0.000	0.000	0.000	0.000
84	A	133	GLU	-1	-0.813	-0.922	10.692	0.987	0.987	0.000	0.000	0.000	0.000
85	A	134	GLU	-1	-0.891	-0.934	13.791	0.323	0.323	0.000	0.000	0.000	0.000
86	A	135	ASP	-1	-0.874	-0.950	13.069	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	136	TYR	0	-0.034	-0.051	13.320	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	137	HIS	0	0.020	0.004	15.122	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	138	ASN	0	-0.012	-0.023	18.110	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	139	GLN	0	-0.082	-0.029	15.901	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	140	MET	0	-0.020	-0.010	18.086	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	141	ARG	1	0.883	0.973	20.826	-0.176	-0.176	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.940	-0.967	23.601	0.045	0.045	0.000	0.000	0.000	0.000
94	A	143	LEU	0	-0.046	-0.020	25.032	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	144	ARG	1	0.964	0.996	20.105	0.031	0.031	0.000	0.000	0.000	0.000
96	A	145	PHE	0	0.043	0.013	25.958	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.002	-0.003	27.348	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	147	GLY	0	0.024	-0.006	28.391	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	148	ASN	0	-0.033	-0.009	29.261	0.007	0.007	0.000	0.000	0.000	0.000
100	A	149	GLY	0	-0.039	-0.007	27.312	0.000	0.000	0.000	0.000	0.000	0.000
101	A	150	ASP	-1	-0.920	-0.938	27.911	-0.113	-0.113	0.000	0.000	0.000	0.000
102	A	151	LEU	0	-0.066	-0.006	24.386	0.005	0.005	0.000	0.000	0.000	0.000
103	A	152	HIS	0	0.098	0.009	26.999	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	153	ASN	0	-0.081	-0.034	28.421	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	154	SER	0	0.020	0.004	25.993	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	155	MET	0	0.012	-0.019	27.226	0.002	0.002	0.000	0.000	0.000	0.000
107	A	156	GLU	-1	-0.919	-0.946	24.510	-0.223	-0.223	0.000	0.000	0.000	0.000
108	A	157	PRO	0	-0.004	-0.011	23.975	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	158	LYS	1	0.860	0.966	20.384	0.156	0.156	0.000	0.000	0.000	0.000
110	A	159	ARG	1	0.923	0.956	17.044	0.238	0.238	0.000	0.000	0.000	0.000
111	A	160	ILE	0	-0.005	0.017	13.965	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	161	HIS	1	0.755	0.849	10.821	0.384	0.384	0.000	0.000	0.000	0.000
113	A	162	ALA	0	0.054	0.030	8.374	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	163	LEU	0	-0.003	-0.007	2.229	-0.712	-1.435	3.412	-0.960	-1.729	0.000
115	A	164	PHE	0	0.042	0.033	6.069	1.017	1.017	0.000	0.000	0.000	0.000
116	A	165	LYS	1	0.922	0.948	8.520	-0.860	-0.860	0.000	0.000	0.000	0.000
117	A	166	ILE	0	-0.002	0.018	12.027	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	167	GLU	-1	-0.960	-1.003	14.388	0.204	0.204	0.000	0.000	0.000	0.000
119	A	168	LEU	0	0.009	0.009	17.835	0.014	0.014	0.000	0.000	0.000	0.000
120	A	169	ASP	-1	-0.811	-0.900	21.215	0.157	0.157	0.000	0.000	0.000	0.000
121	A	170	SER	0	0.063	0.006	23.420	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	171	ASN	0	-0.006	0.003	26.917	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	172	LYS	1	0.985	0.991	24.015	-0.134	-0.134	0.000	0.000	0.000	0.000
124	A	173	ARG	1	0.814	0.874	21.274	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	174	GLN	0	0.006	0.015	27.776	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	175	LEU	0	0.002	-0.008	30.102	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	176	LEU	0	-0.024	-0.008	25.992	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	177	ASN	0	0.041	0.023	30.592	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	178	ALA	0	-0.056	-0.021	32.972	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	179	ALA	0	-0.020	-0.004	33.317	0.000	0.000	0.000	0.000	0.000	0.000
131	A	180	GLY	0	-0.022	-0.006	35.326	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	181	LEU	0	-0.043	-0.021	30.430	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	182	GLY	0	0.022	0.001	28.881	0.006	0.006	0.000	0.000	0.000	0.000
134	A	183	THR	0	-0.008	-0.023	23.378	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	184	ALA	0	0.006	0.020	21.024	0.002	0.002	0.000	0.000	0.000	0.000
136	A	185	GLU	-1	-0.876	-0.939	21.892	0.001	0.001	0.000	0.000	0.000	0.000
137	A	186	ASN	0	0.006	0.012	18.406	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	187	SER	0	-0.038	-0.006	16.899	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	188	LEU	0	-0.017	-0.014	12.450	0.056	0.056	0.000	0.000	0.000	0.000
140	A	189	LYS	1	0.865	0.927	11.703	0.388	0.388	0.000	0.000	0.000	0.000
141	A	190	ASN	0	-0.013	-0.014	9.537	-0.221	-0.221	0.000	0.000	0.000	0.000
142	A	191	ILE	0	-0.029	0.007	7.389	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	192	ASN	0	0.027	-0.007	7.035	0.364	0.364	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.017	0.031	6.514	-0.723	-0.723	0.000	0.000	0.000	0.000
145	A	194	MET	0	-0.017	0.002	2.126	-0.604	-1.018	4.817	-1.207	-3.196	0.003
146	A	195	THR	0	-0.011	-0.016	4.989	-0.312	-0.287	-0.001	-0.001	-0.023	0.000
147	A	196	ILE	0	-0.012	-0.007	6.931	0.503	0.503	0.000	0.000	0.000	0.000
148	A	197	TYR	0	0.044	0.020	9.014	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	198	SER	0	-0.023	-0.022	11.616	-0.118	-0.118	0.000	0.000	0.000	0.000
150	A	199	HIS	0	0.032	0.036	14.317	0.073	0.073	0.000	0.000	0.000	0.000
151	A	200	GLY	0	-0.018	0.000	17.773	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	201	LEU	0	-0.012	0.005	18.146	0.029	0.029	0.000	0.000	0.000	0.000
153	A	202	THR	0	0.020	0.011	20.669	0.009	0.009	0.000	0.000	0.000	0.000
154	A	203	VAL	0	-0.048	-0.012	24.184	0.000	0.000	0.000	0.000	0.000	0.000
155	A	204	ASP	-1	-0.827	-0.927	27.186	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	205	ASN	0	0.046	0.012	30.341	0.010	0.010	0.000	0.000	0.000	0.000
157	A	206	LYS	1	0.938	0.972	31.410	0.002	0.002	0.000	0.000	0.000	0.000
158	A	207	TYR	0	-0.036	-0.009	32.378	0.000	0.000	0.000	0.000	0.000	0.000
159	A	208	TYR	0	0.022	0.021	29.053	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	209	GLU	-1	-0.897	-0.965	27.674	-0.140	-0.140	0.000	0.000	0.000	0.000
161	A	210	ASP	-1	-0.937	-0.976	31.872	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	211	TYR	0	0.015	0.000	35.509	0.000	0.000	0.000	0.000	0.000	0.000
163	A	212	SER	0	-0.003	0.006	32.645	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	213	LYS	1	0.937	0.968	33.336	0.091	0.091	0.000	0.000	0.000	0.000
165	A	214	TYR	0	-0.016	-0.001	36.121	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	215	THR	0	0.041	0.019	35.978	0.002	0.002	0.000	0.000	0.000	0.000
167	A	216	HIS	0	0.031	0.033	34.960	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	217	ASN	0	-0.007	-0.023	37.005	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	218	SER	0	-0.066	-0.040	40.256	0.004	0.004	0.000	0.000	0.000	0.000
170	A	219	VAL	0	0.023	-0.001	37.597	0.002	0.002	0.000	0.000	0.000	0.000
171	A	220	LYS	1	0.861	0.948	38.664	0.109	0.109	0.000	0.000	0.000	0.000
172	A	221	ASN	0	-0.006	0.004	40.164	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	222	ILE	0	0.014	0.020	43.227	0.005	0.005	0.000	0.000	0.000	0.000
174	A	223	ASN	0	-0.038	-0.023	41.763	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	224	VAL	0	0.016	0.022	43.652	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	225	THR	0	0.041	0.031	41.790	0.004	0.004	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.924	0.932	45.103	0.114	0.114	0.000	0.000	0.000	0.000
178	A	227	GLU	-1	-0.814	-0.906	43.092	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	228	ARG	1	0.775	0.860	42.121	0.116	0.116	0.000	0.000	0.000	0.000
180	A	229	PHE	0	0.002	0.002	44.744	0.002	0.002	0.000	0.000	0.000	0.000
181	A	230	ILE	0	0.013	-0.003	47.905	0.003	0.003	0.000	0.000	0.000	0.000
182	A	231	ALA	0	0.020	0.013	44.716	0.001	0.001	0.000	0.000	0.000	0.000
183	A	232	ASN	0	0.034	0.042	46.642	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	233	ASP	-1	-0.735	-0.860	48.467	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	234	ASP	-1	-0.934	-0.966	48.284	-0.103	-0.103	0.000	0.000	0.000	0.000
186	A	235	LEU	0	-0.037	-0.024	45.349	0.001	0.001	0.000	0.000	0.000	0.000
187	A	236	ILE	0	-0.005	0.000	49.360	0.003	0.003	0.000	0.000	0.000	0.000
188	A	237	HIS	0	0.036	-0.004	52.756	0.001	0.001	0.000	0.000	0.000	0.000
189	A	238	LYS	1	0.954	0.991	46.760	0.112	0.112	0.000	0.000	0.000	0.000
190	A	239	LEU	0	-0.022	-0.001	51.398	0.002	0.002	0.000	0.000	0.000	0.000
191	A	240	ILE	0	-0.011	-0.001	54.079	0.003	0.003	0.000	0.000	0.000	0.000
192	A	241	GLU	-1	-0.963	-0.970	54.159	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	242	SER	0	-0.039	-0.020	53.327	0.001	0.001	0.000	0.000	0.000	0.000
194	A	243	SER	0	-0.085	-0.045	55.863	0.003	0.003	0.000	0.000	0.000	0.000
195	A	244	GLU	-1	-0.942	-0.985	58.894	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	245	ALA	0	0.013	0.005	61.112	0.002	0.002	0.000	0.000	0.000	0.000
197	A	246	MET	0	-0.010	-0.015	61.089	0.001	0.001	0.000	0.000	0.000	0.000
198	A	247	LYS	1	0.877	0.950	61.637	0.067	0.067	0.000	0.000	0.000	0.000
199	A	248	GLN	0	-0.049	-0.005	64.742	0.003	0.003	0.000	0.000	0.000	0.000
200	A	249	SER	0	0.013	0.010	68.124	0.000	0.000	0.000	0.000	0.000	0.000
201	A	250	SER	0	-0.010	-0.005	71.657	0.000	0.000	0.000	0.000	0.000	0.000
202	A	251	GLU	-1	-0.801	-0.923	69.837	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	252	ARG	1	0.862	0.935	69.138	0.041	0.041	0.000	0.000	0.000	0.000
204	A	253	ASP	-1	-0.903	-0.953	69.170	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	254	LYS	1	0.916	0.970	65.592	0.053	0.053	0.000	0.000	0.000	0.000
206	A	255	VAL	0	0.011	0.006	64.637	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	256	LYS	1	0.864	0.950	64.548	0.049	0.049	0.000	0.000	0.000	0.000
208	A	257	ALA	0	-0.032	-0.016	63.246	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	258	PHE	0	0.043	0.015	56.647	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	259	VAL	0	0.019	0.017	59.700	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	260	GLN	0	-0.050	-0.022	60.341	0.001	0.001	0.000	0.000	0.000	0.000
212	A	261	TYR	0	0.018	0.008	53.448	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	262	VAL	0	0.033	0.005	54.937	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	263	ALA	0	-0.006	0.003	55.561	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	264	ASN	0	-0.065	-0.036	57.160	0.002	0.002	0.000	0.000	0.000	0.000
216	A	265	HIS	0	-0.080	-0.024	52.503	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	266	THR	0	0.006	0.013	51.178	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	267	THR	0	-0.046	-0.016	49.269	0.004	0.004	0.000	0.000	0.000	0.000
219	A	268	TYR	0	0.020	0.008	51.683	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	269	ASP	-1	-0.862	-0.942	49.516	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	270	TRP	0	0.062	0.011	52.151	0.003	0.003	0.000	0.000	0.000	0.000
222	A	271	GLU	-1	-0.978	-0.975	48.908	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	272	ALA	0	0.049	0.020	50.650	0.003	0.003	0.000	0.000	0.000	0.000
224	A	273	ALA	0	-0.005	-0.010	52.404	0.002	0.002	0.000	0.000	0.000	0.000
225	A	274	ASN	0	-0.036	-0.021	55.695	0.003	0.003	0.000	0.000	0.000	0.000
226	A	275	LYS	1	0.957	0.973	52.289	0.042	0.042	0.000	0.000	0.000	0.000
227	A	276	ALA	0	0.014	0.012	55.260	0.001	0.001	0.000	0.000	0.000	0.000
228	A	277	VAL	0	-0.021	0.000	56.687	0.002	0.002	0.000	0.000	0.000	0.000
229	A	278	GLN	0	-0.085	-0.041	57.026	0.001	0.001	0.000	0.000	0.000	0.000
230	A	279	ASN	0	-0.049	-0.029	58.037	0.000	0.000	0.000	0.000	0.000	0.000
231	A	280	TYR	0	-0.014	0.010	49.429	0.002	0.002	0.000	0.000	0.000	0.000
232	A	281	ALA	0	-0.001	-0.007	51.865	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	282	ASP	-1	-0.762	-0.881	48.307	-0.059	-0.059	0.000	0.000	0.000	0.000
234	A	283	ILE	0	-0.017	-0.002	43.238	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	284	ASN	0	-0.069	-0.081	45.724	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	285	TYR	0	0.069	0.047	48.055	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	286	TYR	0	-0.002	-0.002	48.616	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	287	LEU	0	-0.057	-0.026	43.819	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	288	GLY	0	0.016	0.017	47.693	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	289	SER	0	-0.035	-0.035	50.651	0.003	0.003	0.000	0.000	0.000	0.000
241	A	290	ASP	-1	-0.801	-0.898	47.871	-0.083	-0.083	0.000	0.000	0.000	0.000
242	A	291	LEU	0	-0.024	-0.023	49.274	0.001	0.001	0.000	0.000	0.000	0.000
243	A	292	PHE	0	-0.021	-0.011	45.887	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	293	ALA	0	-0.023	0.018	47.262	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	294	VAL	0	0.024	-0.010	48.837	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	295	THR	0	-0.048	-0.048	48.573	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	296	GLU	-1	-0.830	-0.885	43.428	-0.118	-0.118	0.000	0.000	0.000	0.000
248	A	297	ARG	1	0.790	0.902	44.242	0.077	0.077	0.000	0.000	0.000	0.000
249	A	298	GLN	0	-0.008	0.017	45.299	0.001	0.001	0.000	0.000	0.000	0.000
250	A	299	LYS	1	0.922	0.957	46.161	0.077	0.077	0.000	0.000	0.000	0.000
251	A	300	ALA	0	-0.020	-0.001	49.230	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	301	MET	0	0.016	0.004	52.116	0.003	0.003	0.000	0.000	0.000	0.000
253	A	302	CYS	0	0.006	0.024	55.211	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	303	VAL	0	0.039	0.020	56.324	0.000	0.000	0.000	0.000	0.000	0.000
255	A	304	GLY	0	0.082	0.066	53.892	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	305	PHE	0	-0.017	-0.030	54.697	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	306	SER	0	-0.005	0.002	56.894	0.000	0.000	0.000	0.000	0.000	0.000
258	A	307	THR	0	0.006	-0.004	55.119	0.001	0.001	0.000	0.000	0.000	0.000
259	A	308	THR	0	-0.026	-0.011	53.803	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	309	ALA	0	-0.005	-0.003	55.913	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	310	ALA	0	0.012	0.011	59.372	0.000	0.000	0.000	0.000	0.000	0.000
262	A	311	ARG	1	0.770	0.863	55.198	0.076	0.076	0.000	0.000	0.000	0.000
263	A	312	ALA	0	0.054	0.014	57.601	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	313	PHE	0	-0.002	0.000	58.957	0.000	0.000	0.000	0.000	0.000	0.000
265	A	314	ASN	0	0.055	0.035	61.211	0.002	0.002	0.000	0.000	0.000	0.000
266	A	315	MET	0	-0.065	-0.014	54.668	0.000	0.000	0.000	0.000	0.000	0.000
267	A	316	LEU	0	-0.021	-0.015	60.782	0.000	0.000	0.000	0.000	0.000	0.000
268	A	317	GLY	0	0.001	0.009	63.242	0.001	0.001	0.000	0.000	0.000	0.000
269	A	318	LEU	0	-0.072	-0.037	65.448	0.002	0.002	0.000	0.000	0.000	0.000
270	A	319	PRO	0	-0.002	-0.003	65.832	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	320	ALA	0	-0.004	0.005	63.719	0.002	0.002	0.000	0.000	0.000	0.000
272	A	321	TYR	0	-0.086	-0.069	63.368	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	322	VAL	0	0.000	0.003	59.581	0.000	0.000	0.000	0.000	0.000	0.000
274	A	323	VAL	0	-0.020	0.008	63.002	0.001	0.001	0.000	0.000	0.000	0.000
275	A	324	VAL	0	0.032	-0.001	62.196	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	325	GLY	0	0.055	0.017	65.144	0.001	0.001	0.000	0.000	0.000	0.000
277	A	326	LYS	1	0.849	0.947	66.225	0.033	0.033	0.000	0.000	0.000	0.000
278	A	327	ASN	0	0.130	0.068	64.857	0.002	0.002	0.000	0.000	0.000	0.000
279	A	328	ALA	0	0.013	-0.002	68.032	0.001	0.001	0.000	0.000	0.000	0.000
280	A	329	GLU	-1	-0.986	-0.992	65.515	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	330	GLY	0	-0.031	-0.012	69.378	0.001	0.001	0.000	0.000	0.000	0.000
282	A	331	VAL	0	-0.035	-0.014	63.732	0.001	0.001	0.000	0.000	0.000	0.000
283	A	332	PRO	0	-0.046	-0.033	62.173	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	333	HIS	0	0.001	0.000	61.960	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	334	ALA	0	-0.008	-0.022	60.749	0.000	0.000	0.000	0.000	0.000	0.000
286	A	335	THR	0	-0.011	-0.015	62.773	0.000	0.000	0.000	0.000	0.000	0.000
287	A	336	ALA	0	0.022	0.005	62.640	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	337	ARG	1	0.873	0.943	64.542	0.042	0.042	0.000	0.000	0.000	0.000
289	A	338	VAL	0	-0.008	-0.022	65.632	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	339	TYR	0	-0.093	-0.102	68.304	0.002	0.002	0.000	0.000	0.000	0.000
291	A	340	TYR	0	-0.003	-0.040	69.494	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	341	ASP	-1	-0.947	-0.967	72.820	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	342	LYS	1	0.844	0.935	76.236	0.038	0.038	0.000	0.000	0.000	0.000
294	A	343	LYS	1	0.921	0.958	76.151	0.038	0.038	0.000	0.000	0.000	0.000
295	A	344	TRP	0	-0.005	0.013	68.690	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	345	HIS	1	0.760	0.871	70.961	0.043	0.043	0.000	0.000	0.000	0.000
297	A	346	THR	0	-0.023	-0.004	68.725	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	347	ILE	0	0.004	0.011	64.653	0.000	0.000	0.000	0.000	0.000	0.000
299	A	348	ASP	-1	-0.785	-0.883	63.772	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	349	GLY	0	0.002	-0.011	61.708	0.000	0.000	0.000	0.000	0.000	0.000
301	A	350	THR	0	-0.026	-0.007	58.511	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	351	GLY	0	0.020	0.006	57.817	0.001	0.001	0.000	0.000	0.000	0.000
303	A	352	PHE	0	-0.016	-0.017	58.479	0.001	0.001	0.000	0.000	0.000	0.000
304	A	353	ILE	0	-0.045	0.003	52.613	0.002	0.002	0.000	0.000	0.000	0.000
305	A	354	THR	0	0.027	0.011	50.577	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	363	LYS	1	0.889	0.940	60.035	0.053	0.053	0.000	0.000	0.000	0.000
307	A	364	TYR	0	0.043	0.005	60.850	0.003	0.003	0.000	0.000	0.000	0.000
308	A	365	SER	0	-0.037	-0.030	62.757	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	366	GLU	-1	-0.715	-0.886	65.962	-0.048	-0.048	0.000	0.000	0.000	0.000
310	A	367	LYS	1	0.921	0.961	68.873	0.037	0.037	0.000	0.000	0.000	0.000
311	A	368	HIS	0	0.033	0.023	64.827	0.002	0.002	0.000	0.000	0.000	0.000
312	A	369	PHE	0	0.055	0.034	66.731	0.000	0.000	0.000	0.000	0.000	0.000
313	A	370	SER	0	-0.017	-0.016	68.732	0.001	0.001	0.000	0.000	0.000	0.000
314	A	371	THR	0	-0.076	-0.040	71.949	0.001	0.001	0.000	0.000	0.000	0.000
315	A	372	ILE	0	0.022	0.020	67.576	0.001	0.001	0.000	0.000	0.000	0.000
316	A	373	GLY	0	-0.009	0.030	67.168	0.000	0.000	0.000	0.000	0.000	0.000
317	A	374	GLU	-1	-0.778	-0.879	68.006	-0.043	-0.043	0.000	0.000	0.000	0.000
318	A	375	ASP	-1	-0.838	-0.899	70.820	-0.039	-0.039	0.000	0.000	0.000	0.000
319	A	376	SER	0	-0.039	-0.047	70.471	0.001	0.001	0.000	0.000	0.000	0.000
320	A	377	TYR	0	-0.063	-0.047	66.824	0.001	0.001	0.000	0.000	0.000	0.000
321	A	378	ASP	-1	-0.922	-0.949	73.163	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	379	VAL	0	-0.039	-0.028	73.234	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	380	VAL	0	-0.024	-0.016	73.293	0.001	0.001	0.000	0.000	0.000	0.000
324	A	381	GLU	-1	-0.830	-0.906	73.893	-0.037	-0.037	0.000	0.000	0.000	0.000
325	A	382	ALA	0	0.053	0.014	71.883	0.001	0.001	0.000	0.000	0.000	0.000
326	A	383	GLY	0	-0.043	-0.024	73.369	0.001	0.001	0.000	0.000	0.000	0.000
327	A	384	GLN	0	-0.084	-0.036	75.189	0.002	0.002	0.000	0.000	0.000	0.000
328	A	385	GLU	-1	-0.876	-0.942	75.360	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	386	PRO	0	-0.044	-0.004	73.431	0.000	0.000	0.000	0.000	0.000	0.000
330	A	387	LYS	1	0.939	0.967	76.490	0.028	0.028	0.000	0.000	0.000	0.000
331	A	388	ALA	0	0.015	0.006	77.019	0.001	0.001	0.000	0.000	0.000	0.000
332	A	389	GLU	-1	-0.826	-0.926	71.764	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	390	ARG	1	0.899	0.926	71.989	0.027	0.027	0.000	0.000	0.000	0.000
334	A	391	ASN	0	-0.030	-0.008	71.399	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	392	TYR	0	-0.032	-0.004	70.816	0.000	0.000	0.000	0.000	0.000	0.000
336	A	393	MET	0	-0.032	0.004	66.000	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	394	ILE	0	0.019	0.006	68.901	0.001	0.001	0.000	0.000	0.000	0.000
338	A	395	ILE	0	-0.055	-0.019	69.311	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	396	ASP	-1	-0.840	-0.927	70.529	-0.039	-0.039	0.000	0.000	0.000	0.000
340	A	397	SER	0	0.027	-0.001	72.285	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	398	ASN	0	-0.029	-0.015	75.014	0.000	0.000	0.000	0.000	0.000	0.000
342	A	399	TYR	0	-0.012	0.001	66.209	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	400	GLU	-1	-0.767	-0.870	71.412	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	401	SER	0	-0.027	-0.026	72.723	0.000	0.000	0.000	0.000	0.000	0.000
345	A	402	TRP	0	-0.019	-0.008	67.161	0.000	0.000	0.000	0.000	0.000	0.000
346	A	403	ALA	0	0.042	0.008	68.715	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	404	MET	0	-0.045	-0.005	70.466	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	405	LYS	1	0.855	0.930	72.605	0.040	0.040	0.000	0.000	0.000	0.000
349	A	406	GLN	0	-0.071	-0.015	68.967	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	407	LYS	1	0.972	0.998	68.078	0.053	0.053	0.000	0.000	0.000	0.000
351	A	408	THR	0	0.049	0.006	65.353	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	409	ALA	0	0.025	0.018	62.778	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	410	ASP	-1	-0.883	-0.950	62.316	-0.060	-0.060	0.000	0.000	0.000	0.000
354	A	411	LEU	0	-0.036	-0.005	63.644	0.000	0.000	0.000	0.000	0.000	0.000
355	A	412	LEU	0	-0.019	0.004	58.577	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	413	LEU	0	-0.035	0.006	58.363	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	414	PHE	0	-0.050	-0.048	51.151	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	415	ASN	0	0.003	-0.018	52.689	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	416	LYS	1	0.897	0.941	55.301	0.064	0.064	0.000	0.000	0.000	0.000
360	A	417	GLU	-1	-0.948	-0.957	53.966	-0.088	-0.088	0.000	0.000	0.000	0.000
361	A	418	LYS	1	0.920	0.963	52.034	0.093	0.093	0.000	0.000	0.000	0.000
362	A	419	SER	0	-0.073	-0.057	56.794	0.001	0.001	0.000	0.000	0.000	0.000
363	A	420	LEU	0	-0.025	-0.022	58.092	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	421	VAL	0	-0.038	-0.005	61.532	0.001	0.001	0.000	0.000	0.000	0.000
365	A	422	GLY	0	0.013	0.026	63.378	0.002	0.002	0.000	0.000	0.000	0.000
366	A	423	LEU	0	0.009	-0.022	61.948	0.000	0.000	0.000	0.000	0.000	0.000
367	A	424	ASP	-1	-0.956	-0.975	65.648	-0.054	-0.054	0.000	0.000	0.000	0.000
368	A	425	TYR	0	0.036	0.037	67.976	0.002	0.002	0.000	0.000	0.000	0.000
369	A	426	ILE	0	0.006	0.002	69.581	0.000	0.000	0.000	0.000	0.000	0.000
370	A	427	ALA	0	0.050	0.016	70.754	0.001	0.001	0.000	0.000	0.000	0.000
371	A	428	TYR	0	0.009	0.001	72.680	0.001	0.001	0.000	0.000	0.000	0.000
372	A	429	VAL	0	-0.032	-0.012	75.653	0.002	0.002	0.000	0.000	0.000	0.000
373	A	430	GLU	-1	-0.759	-0.840	76.628	-0.042	-0.042	0.000	0.000	0.000	0.000
374	A	431	PRO	0	-0.009	-0.002	79.671	0.001	0.001	0.000	0.000	0.000	0.000
375	A	432	THR	0	-0.005	0.007	82.952	0.001	0.001	0.000	0.000	0.000	0.000
376	A	433	TYR	0	0.016	-0.009	83.777	0.000	0.000	0.000	0.000	0.000	0.000
377	A	434	ILE	0	-0.009	-0.006	84.648	0.000	0.000	0.000	0.000	0.000	0.000
378	A	435	THR	0	0.036	0.028	79.765	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:ASN)