FMO DATABASE

FMODB ID: 85LQY

Calculation Name: 4TVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TVE

Chain ID: A

ChEMBL ID:

UniProt ID: G0W5T0

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3407474.501159
FMO2-HF: Nuclear repulsion	3301825.687444
FMO2-HF: Total energy	-105648.813715
FMO2-MP2: Total energy	-105953.861855

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:31:SER)

Summations of interaction energy for fragment #1(A:31:SER)

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.
-24.524	-20.686	8.354	-6.066	-6.125	-0.064

Interaction energy analysis for fragmet #1(A:31:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.053

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	33	GLU	-1	-0.926	-0.958	3.461	-2.826	-1.398	0.019	-0.660	-0.787	0.001
4	A	34	GLY	0	-0.010	-0.013	6.021	0.386	0.386	0.000	0.000	0.000	0.000
5	A	35	PHE	0	-0.037	-0.011	2.923	-0.510	0.145	0.101	-0.166	-0.590	-0.001
6	A	36	PRO	0	-0.014	0.008	5.039	0.503	0.544	-0.001	0.000	-0.039	0.000
7	A	37	LYS	1	0.938	0.958	6.956	0.051	0.051	0.000	0.000	0.000	0.000
8	A	38	PRO	0	-0.015	-0.013	8.291	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.026	-0.006	11.167	0.013	0.013	0.000	0.000	0.000	0.000
10	A	40	THR	0	0.037	0.014	14.575	0.033	0.033	0.000	0.000	0.000	0.000
11	A	41	GLY	0	0.008	-0.016	17.437	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	42	SER	0	-0.056	-0.022	19.730	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	43	THR	0	-0.038	-0.027	16.073	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	44	PHE	0	0.024	0.016	17.846	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	45	ASP	-1	-0.831	-0.924	19.541	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	46	ASN	0	-0.070	-0.056	21.635	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	47	GLU	-1	-0.825	-0.877	16.201	-0.316	-0.316	0.000	0.000	0.000	0.000
18	A	48	MET	0	-0.058	-0.026	17.527	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	49	LYS	1	0.897	0.961	21.408	0.112	0.112	0.000	0.000	0.000	0.000
20	A	50	ASN	0	-0.036	-0.008	20.786	0.021	0.021	0.000	0.000	0.000	0.000
21	A	51	GLY	0	0.033	0.021	21.015	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	52	LEU	0	-0.009	-0.005	21.508	0.016	0.016	0.000	0.000	0.000	0.000
23	A	53	HIS	1	0.811	0.877	15.869	0.253	0.253	0.000	0.000	0.000	0.000
24	A	54	ILE	0	0.011	0.017	15.921	0.041	0.041	0.000	0.000	0.000	0.000
25	A	55	VAL	0	0.000	-0.007	14.870	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	56	GLU	-1	-0.864	-0.934	10.296	-0.299	-0.299	0.000	0.000	0.000	0.000
27	A	57	PHE	0	0.030	0.005	13.294	0.015	0.015	0.000	0.000	0.000	0.000
28	A	58	PHE	0	0.012	-0.009	10.224	0.020	0.020	0.000	0.000	0.000	0.000
29	A	59	SER	0	0.066	0.025	14.425	0.032	0.032	0.000	0.000	0.000	0.000
30	A	60	PRO	0	0.003	-0.003	13.640	0.001	0.001	0.000	0.000	0.000	0.000
31	A	61	TYR	0	-0.035	-0.006	14.713	0.013	0.013	0.000	0.000	0.000	0.000
32	A	62	CYS	0	0.116	0.090	12.669	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	63	HIS	0	0.048	0.042	16.558	0.022	0.022	0.000	0.000	0.000	0.000
34	A	64	HIS	1	0.820	0.873	16.466	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	66	LYS	1	1.003	0.993	10.509	-0.421	-0.421	0.000	0.000	0.000	0.000
36	A	67	SER	0	-0.006	-0.007	9.880	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	68	LEU	0	-0.017	-0.003	10.843	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	69	ALA	0	0.068	0.044	5.911	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	70	PRO	0	0.045	0.018	5.694	-0.611	-0.611	0.000	0.000	0.000	0.000
40	A	71	ILE	0	-0.041	-0.014	6.734	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	72	TRP	0	0.009	0.015	7.486	0.044	0.044	0.000	0.000	0.000	0.000
42	A	73	GLU	-1	-0.847	-0.917	1.936	-20.504	-18.790	8.235	-5.240	-4.709	-0.064
43	A	74	LYS	1	0.917	0.966	5.766	0.494	0.494	0.000	0.000	0.000	0.000
44	A	75	THR	0	-0.032	-0.047	7.415	0.200	0.200	0.000	0.000	0.000	0.000
45	A	76	TRP	0	0.033	0.013	6.712	0.024	0.024	0.000	0.000	0.000	0.000
46	A	77	GLU	-1	-0.949	-0.981	6.604	-1.093	-1.093	0.000	0.000	0.000	0.000
47	A	78	SER	0	-0.114	-0.048	8.620	0.215	0.215	0.000	0.000	0.000	0.000
48	A	79	PHE	0	0.013	-0.005	11.835	0.104	0.104	0.000	0.000	0.000	0.000
49	A	80	HIS	0	-0.006	0.007	10.417	0.165	0.165	0.000	0.000	0.000	0.000
50	A	81	GLU	-1	-0.910	-0.945	13.108	-0.473	-0.473	0.000	0.000	0.000	0.000
51	A	82	GLU	-1	-0.788	-0.891	15.662	-0.251	-0.251	0.000	0.000	0.000	0.000
52	A	83	GLY	0	0.000	-0.006	16.551	0.044	0.044	0.000	0.000	0.000	0.000
53	A	84	SER	0	0.022	0.007	15.831	0.047	0.047	0.000	0.000	0.000	0.000
54	A	85	LYS	1	0.872	0.962	18.282	0.261	0.261	0.000	0.000	0.000	0.000
55	A	86	LEU	0	-0.047	-0.024	20.597	0.035	0.035	0.000	0.000	0.000	0.000
56	A	87	ASN	0	-0.037	-0.010	20.926	0.007	0.007	0.000	0.000	0.000	0.000
57	A	88	ILE	0	-0.045	-0.018	18.101	0.022	0.022	0.000	0.000	0.000	0.000
58	A	89	THR	0	0.021	0.013	13.744	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	90	LEU	0	-0.037	-0.013	11.192	0.050	0.050	0.000	0.000	0.000	0.000
60	A	91	SER	0	0.018	-0.001	11.578	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	92	GLN	0	-0.016	-0.014	6.970	0.067	0.067	0.000	0.000	0.000	0.000
62	A	93	VAL	0	0.051	0.030	11.891	0.028	0.028	0.000	0.000	0.000	0.000
63	A	94	ASN	0	0.036	0.030	12.203	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	95	CYS	0	0.002	-0.035	14.160	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	96	VAL	0	-0.079	-0.031	16.741	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	97	GLU	-1	-0.970	-0.980	14.625	0.224	0.224	0.000	0.000	0.000	0.000
67	A	98	ASP	-1	-0.816	-0.901	17.296	0.020	0.020	0.000	0.000	0.000	0.000
68	A	99	GLY	0	0.014	0.006	19.600	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	100	ASP	-1	-0.892	-0.948	22.370	0.010	0.010	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.023	-0.007	18.862	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	103	SER	0	-0.013	0.008	21.918	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	104	LYS	1	0.963	0.992	25.279	0.052	0.052	0.000	0.000	0.000	0.000
73	A	105	GLU	-1	-0.890	-0.923	22.052	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	106	ASN	0	-0.060	-0.024	24.501	0.000	0.000	0.000	0.000	0.000	0.000
75	A	107	ILE	0	-0.058	-0.040	19.486	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	108	GLU	-1	-0.949	-0.971	22.845	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	109	TYR	0	-0.045	-0.018	21.191	0.008	0.008	0.000	0.000	0.000	0.000
78	A	110	PHE	0	0.019	0.008	16.986	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	111	PRO	0	-0.017	-0.042	14.676	0.015	0.015	0.000	0.000	0.000	0.000
80	A	112	TYR	0	0.003	0.004	16.723	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	113	ILE	0	-0.056	-0.021	15.214	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	114	LYS	1	0.859	0.946	17.831	0.102	0.102	0.000	0.000	0.000	0.000
83	A	115	LEU	0	-0.017	0.003	19.145	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	116	TYR	0	-0.036	-0.064	20.520	0.022	0.022	0.000	0.000	0.000	0.000
85	A	117	GLY	0	0.058	0.017	22.385	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	118	PRO	0	-0.001	0.011	24.559	0.010	0.010	0.000	0.000	0.000	0.000
87	A	119	SER	0	-0.064	-0.029	26.295	0.008	0.008	0.000	0.000	0.000	0.000
88	A	120	GLY	0	0.006	0.011	26.039	0.011	0.011	0.000	0.000	0.000	0.000
89	A	121	PHE	0	-0.018	-0.019	23.718	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	122	ILE	0	-0.015	0.009	24.926	0.007	0.007	0.000	0.000	0.000	0.000
91	A	123	LYS	1	0.867	0.917	24.743	0.137	0.137	0.000	0.000	0.000	0.000
92	A	124	ASN	0	0.071	0.041	22.951	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	125	TYR	0	-0.022	-0.018	18.349	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.880	-0.945	20.977	-0.086	-0.086	0.000	0.000	0.000	0.000
95	A	127	GLY	0	-0.034	-0.007	22.156	0.012	0.012	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.015	-0.004	20.380	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	129	ARG	1	0.900	0.962	15.223	0.099	0.099	0.000	0.000	0.000	0.000
98	A	130	LYS	1	0.925	0.949	15.354	0.091	0.091	0.000	0.000	0.000	0.000
99	A	131	GLU	-1	-0.739	-0.866	12.059	-0.424	-0.424	0.000	0.000	0.000	0.000
100	A	132	GLU	-1	-0.913	-0.961	14.347	-0.156	-0.156	0.000	0.000	0.000	0.000
101	A	133	ALA	0	-0.038	-0.022	17.812	0.007	0.007	0.000	0.000	0.000	0.000
102	A	134	PHE	0	0.017	0.002	12.964	0.015	0.015	0.000	0.000	0.000	0.000
103	A	135	ILE	0	0.031	0.026	14.504	0.011	0.011	0.000	0.000	0.000	0.000
104	A	136	LYS	1	0.905	0.954	17.895	0.178	0.178	0.000	0.000	0.000	0.000
105	A	137	PHE	0	-0.001	0.007	19.656	0.018	0.018	0.000	0.000	0.000	0.000
106	A	138	ALA	0	0.038	0.014	18.238	0.013	0.013	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.814	0.882	19.766	0.274	0.274	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.956	0.983	22.873	0.136	0.136	0.000	0.000	0.000	0.000
109	A	141	GLU	-1	-0.826	-0.910	23.075	-0.133	-0.133	0.000	0.000	0.000	0.000
110	A	142	ALA	0	0.011	0.009	22.299	0.011	0.011	0.000	0.000	0.000	0.000
111	A	143	LEU	0	-0.047	-0.026	24.406	0.007	0.007	0.000	0.000	0.000	0.000
112	A	144	ASP	-1	-0.868	-0.922	27.751	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	145	PRO	0	-0.038	-0.039	29.763	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.050	-0.018	32.165	0.005	0.005	0.000	0.000	0.000	0.000
115	A	147	ASN	0	-0.080	-0.039	26.670	0.010	0.010	0.000	0.000	0.000	0.000
116	A	148	VAL	0	-0.024	-0.007	26.196	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.835	-0.905	29.363	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	150	ILE	0	0.081	0.029	29.950	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.084	-0.048	31.791	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	152	HIS	1	0.822	0.894	30.643	0.117	0.117	0.000	0.000	0.000	0.000
121	A	153	VAL	0	0.054	0.066	26.323	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	154	GLU	-1	-0.873	-0.938	25.205	-0.205	-0.205	0.000	0.000	0.000	0.000
123	A	155	SER	0	-0.017	-0.028	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	156	GLN	0	0.007	-0.017	24.413	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	157	SER	0	-0.057	-0.028	27.226	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	158	ILE	0	0.006	-0.013	25.099	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	159	LEU	0	-0.019	0.005	28.006	0.013	0.013	0.000	0.000	0.000	0.000
128	A	160	LEU	0	-0.030	-0.015	28.738	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.081	0.034	29.502	0.011	0.011	0.000	0.000	0.000	0.000
130	A	162	LYS	1	1.018	0.992	32.102	0.077	0.077	0.000	0.000	0.000	0.000
131	A	163	LEU	0	-0.038	-0.014	27.999	0.004	0.004	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.840	-0.937	25.637	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	165	PHE	0	0.041	0.017	29.157	0.003	0.003	0.000	0.000	0.000	0.000
134	A	166	ALA	0	0.003	-0.002	32.313	0.004	0.004	0.000	0.000	0.000	0.000
135	A	167	LYS	1	0.899	0.957	24.715	0.140	0.140	0.000	0.000	0.000	0.000
136	A	168	TYR	0	0.052	0.023	25.507	0.003	0.003	0.000	0.000	0.000	0.000
137	A	169	LEU	0	-0.008	0.009	30.352	0.005	0.005	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.047	-0.023	31.171	0.006	0.006	0.000	0.000	0.000	0.000
139	A	171	GLY	0	-0.008	-0.002	31.101	0.006	0.006	0.000	0.000	0.000	0.000
140	A	172	LYS	1	0.871	0.930	26.257	0.069	0.069	0.000	0.000	0.000	0.000
141	A	173	GLY	0	0.033	0.031	25.334	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.924	0.951	18.059	0.263	0.263	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.883	-0.936	23.993	-0.148	-0.148	0.000	0.000	0.000	0.000
144	A	176	PRO	0	-0.021	-0.017	26.906	0.003	0.003	0.000	0.000	0.000	0.000
145	A	177	ILE	0	0.004	0.021	28.378	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	178	LEU	0	-0.016	-0.005	30.944	0.010	0.010	0.000	0.000	0.000	0.000
147	A	179	ILE	0	0.001	-0.008	32.837	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	180	SER	0	0.034	0.022	35.002	0.007	0.007	0.000	0.000	0.000	0.000
149	A	181	PHE	0	-0.026	-0.033	36.952	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	182	TRP	0	0.040	-0.012	36.959	0.006	0.006	0.000	0.000	0.000	0.000
151	A	183	PRO	0	-0.025	-0.009	41.234	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	184	THR	0	0.065	0.030	39.491	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	185	ASN	0	0.000	-0.019	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	186	GLU	-1	-0.916	-0.951	38.264	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	187	MET	0	-0.067	0.003	34.483	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	188	LYS	1	0.952	0.982	30.337	0.142	0.142	0.000	0.000	0.000	0.000
157	A	189	ASN	0	0.049	0.018	27.749	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	190	SER	0	0.042	0.002	31.280	0.006	0.006	0.000	0.000	0.000	0.000
159	A	191	ASP	-1	-0.943	-0.978	32.557	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	192	ASP	-1	-0.769	-0.870	33.207	-0.131	-0.131	0.000	0.000	0.000	0.000
161	A	193	ARG	1	0.909	0.944	35.735	0.095	0.095	0.000	0.000	0.000	0.000
162	A	194	ILE	0	0.042	0.029	37.722	0.000	0.000	0.000	0.000	0.000	0.000
163	A	195	ALA	0	-0.043	-0.017	41.306	0.002	0.002	0.000	0.000	0.000	0.000
164	A	196	PHE	0	0.014	-0.003	40.416	0.001	0.001	0.000	0.000	0.000	0.000
165	A	197	GLU	-1	-0.885	-0.933	45.973	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	198	ASN	0	-0.075	-0.041	49.166	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	199	CYS	0	-0.034	-0.013	43.651	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	200	ALA	0	0.001	0.005	47.951	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	201	ASP	-1	-0.868	-0.929	47.179	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	203	THR	0	0.045	0.023	42.311	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	204	THR	0	-0.017	-0.023	42.050	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	205	PHE	0	0.037	0.013	40.044	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	206	GLN	0	-0.007	-0.017	37.509	0.001	0.001	0.000	0.000	0.000	0.000
174	A	207	ARG	1	0.906	0.962	37.399	0.071	0.071	0.000	0.000	0.000	0.000
175	A	208	ALA	0	0.011	0.010	37.817	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	209	TRP	0	-0.001	-0.012	33.356	0.001	0.001	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.915	0.977	31.929	0.124	0.124	0.000	0.000	0.000	0.000
178	A	211	MET	0	-0.040	-0.009	32.869	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	212	LEU	0	0.023	0.001	33.955	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	213	SER	0	-0.032	-0.018	30.281	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.817	0.903	28.825	0.131	0.131	0.000	0.000	0.000	0.000
182	A	215	ASN	0	0.001	-0.006	30.061	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	216	LEU	0	0.008	-0.003	31.398	0.002	0.002	0.000	0.000	0.000	0.000
184	A	217	LEU	0	0.007	0.032	23.815	0.001	0.001	0.000	0.000	0.000	0.000
185	A	218	ALA	0	-0.040	-0.025	26.607	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.905	-0.953	28.223	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	220	GLY	0	-0.062	-0.016	26.533	0.006	0.006	0.000	0.000	0.000	0.000
188	A	221	VAL	0	-0.027	-0.014	27.601	0.004	0.004	0.000	0.000	0.000	0.000
189	A	222	LEU	0	0.024	0.011	24.135	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	223	THR	0	0.041	0.008	28.130	0.012	0.012	0.000	0.000	0.000	0.000
191	A	224	GLY	0	0.018	0.016	29.229	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	225	HIS	0	-0.030	0.014	30.306	0.012	0.012	0.000	0.000	0.000	0.000
193	A	226	MET	0	-0.052	-0.019	33.325	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	227	ASN	0	0.054	0.030	35.323	0.007	0.007	0.000	0.000	0.000	0.000
195	A	228	CYS	0	0.018	-0.003	38.385	0.001	0.001	0.000	0.000	0.000	0.000
196	A	229	GLU	-1	-0.941	-0.968	41.437	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.976	-0.979	35.915	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	231	ASN	0	-0.092	-0.050	36.219	0.002	0.002	0.000	0.000	0.000	0.000
199	A	232	PRO	0	0.076	0.038	40.203	0.002	0.002	0.000	0.000	0.000	0.000
200	A	233	LEU	0	-0.028	-0.014	41.354	0.002	0.002	0.000	0.000	0.000	0.000
201	A	234	ILE	0	0.060	0.027	36.867	0.002	0.002	0.000	0.000	0.000	0.000
202	A	236	ASN	0	-0.027	-0.024	42.991	0.002	0.002	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.951	-0.970	43.276	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	238	LEU	0	-0.064	-0.010	39.561	0.002	0.002	0.000	0.000	0.000	0.000
205	A	239	GLY	0	-0.018	0.001	44.257	0.001	0.001	0.000	0.000	0.000	0.000
206	A	240	PHE	0	-0.061	-0.049	41.204	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	GLY	0	0.060	0.020	46.347	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	242	GLU	-1	-0.858	-0.942	48.404	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	243	LEU	0	-0.040	-0.018	43.495	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	SER	0	-0.022	-0.009	45.213	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	245	LYS	1	0.953	0.968	46.223	0.048	0.048	0.000	0.000	0.000	0.000
212	A	246	ILE	0	0.013	0.034	49.505	0.001	0.001	0.000	0.000	0.000	0.000
213	A	247	LYS	1	0.904	0.950	52.324	0.045	0.045	0.000	0.000	0.000	0.000
214	A	248	ASN	0	0.003	-0.011	55.134	0.002	0.002	0.000	0.000	0.000	0.000
215	A	249	HIS	0	0.080	0.042	54.718	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	250	ARG	1	0.923	0.974	57.245	0.036	0.036	0.000	0.000	0.000	0.000
217	A	251	SER	0	-0.057	-0.032	54.748	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.820	-0.901	51.922	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	253	ARG	1	0.794	0.889	48.026	0.060	0.060	0.000	0.000	0.000	0.000
220	A	254	VAL	0	0.031	0.016	47.095	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	255	PRO	0	0.041	0.007	41.807	0.000	0.000	0.000	0.000	0.000	0.000
222	A	256	ARG	1	0.880	0.965	42.486	0.061	0.061	0.000	0.000	0.000	0.000
223	A	257	VAL	0	0.038	0.012	38.267	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	258	ALA	0	-0.027	-0.011	38.351	0.006	0.006	0.000	0.000	0.000	0.000
225	A	259	LEU	0	-0.004	0.019	34.333	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	260	VAL	0	-0.011	-0.009	32.726	0.006	0.006	0.000	0.000	0.000	0.000
227	A	261	LEU	0	-0.021	-0.013	32.571	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	262	PRO	0	0.038	0.029	28.411	0.004	0.004	0.000	0.000	0.000	0.000
229	A	263	ASN	0	-0.019	-0.025	27.475	0.006	0.006	0.000	0.000	0.000	0.000
230	A	264	ARG	1	0.854	0.926	30.760	0.057	0.057	0.000	0.000	0.000	0.000
231	A	265	ALA	0	0.027	0.021	34.238	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	266	THR	0	-0.010	-0.003	35.745	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	ASN	0	0.003	-0.009	38.617	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	268	ASN	0	0.000	-0.001	33.989	0.004	0.004	0.000	0.000	0.000	0.000
235	A	269	LEU	0	0.046	0.041	36.534	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	270	PHE	0	-0.013	-0.004	38.628	0.005	0.005	0.000	0.000	0.000	0.000
237	A	271	ILE	0	-0.001	-0.002	40.421	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	272	PHE	0	-0.001	0.007	41.447	0.003	0.003	0.000	0.000	0.000	0.000
239	A	273	LYS	1	0.872	0.918	43.316	0.050	0.050	0.000	0.000	0.000	0.000
240	A	274	GLY	0	0.027	0.036	45.982	0.002	0.002	0.000	0.000	0.000	0.000
241	A	275	ASP	-1	-0.842	-0.921	47.232	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	276	ILE	0	-0.036	-0.018	44.100	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	277	ALA	0	-0.007	0.000	46.652	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	278	SER	0	-0.077	-0.037	45.147	0.001	0.001	0.000	0.000	0.000	0.000
245	A	279	PRO	0	0.027	0.018	44.596	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	280	LEU	0	0.048	-0.003	38.189	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	281	SER	0	0.031	0.015	39.857	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	282	GLN	0	0.055	0.036	41.098	0.001	0.001	0.000	0.000	0.000	0.000
249	A	283	TYR	0	-0.022	-0.022	38.693	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	GLN	0	-0.028	-0.025	33.683	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.880	-0.932	37.230	-0.066	-0.066	0.000	0.000	0.000	0.000
252	A	286	PHE	0	-0.134	-0.076	39.109	0.003	0.003	0.000	0.000	0.000	0.000
253	A	287	ALA	0	-0.020	-0.027	34.701	0.001	0.001	0.000	0.000	0.000	0.000
254	A	288	THR	0	0.000	0.006	33.601	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	289	ARG	1	0.887	0.959	35.846	0.060	0.060	0.000	0.000	0.000	0.000
256	A	290	THR	0	0.010	0.010	35.945	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	291	TYR	0	-0.030	-0.016	37.374	0.004	0.004	0.000	0.000	0.000	0.000
258	A	292	ALA	0	0.018	0.015	38.495	0.000	0.000	0.000	0.000	0.000	0.000
259	A	293	ASN	0	-0.001	-0.003	36.264	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:31:SER)