FMO DATABASE

FMODB ID: R8418

Calculation Name: 3RV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RV1

Chain ID: A

ChEMBL ID:

UniProt ID: A7TR32

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	OptHSide
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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2341776.924498
FMO2-HF: Nuclear repulsion	2253991.436232
FMO2-HF: Total energy	-87785.488267
FMO2-MP2: Total energy	-88042.750366

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:15:SER)

Summations of interaction energy for fragment #1(A:15: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.
-21.959	-17.084	5.712	-4.115	-6.473	0.013

Interaction energy analysis for fragmet #1(A:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.011

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	17	GLU	-1	-0.807	-0.883	3.361	-2.873	-0.638	0.074	-0.970	-1.340	0.004
4	A	18	LEU	0	0.048	0.012	1.915	-2.925	-2.173	3.598	-1.627	-2.723	-0.010
5	A	19	LYS	1	0.894	0.957	2.253	-15.390	-13.502	2.040	-1.518	-2.410	0.019
6	A	20	VAL	0	0.014	0.016	5.944	0.141	0.141	0.000	0.000	0.000	0.000
7	A	21	ARG	1	0.760	0.857	6.337	0.143	0.143	0.000	0.000	0.000	0.000
8	A	22	GLU	-1	-0.796	-0.876	7.806	-0.323	-0.323	0.000	0.000	0.000	0.000
9	A	23	PHE	0	-0.012	0.005	9.555	0.082	0.082	0.000	0.000	0.000	0.000
10	A	24	TYR	0	0.000	-0.041	11.564	0.009	0.009	0.000	0.000	0.000	0.000
11	A	25	ARG	1	0.819	0.893	11.008	0.297	0.297	0.000	0.000	0.000	0.000
12	A	26	LEU	0	-0.002	0.000	13.876	0.005	0.005	0.000	0.000	0.000	0.000
13	A	27	HIS	0	0.014	0.007	15.515	0.005	0.005	0.000	0.000	0.000	0.000
14	A	28	ASN	0	0.014	-0.001	17.258	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	29	ALA	0	0.037	0.031	18.508	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	30	CYS	0	-0.046	-0.023	19.127	0.002	0.002	0.000	0.000	0.000	0.000
17	A	31	VAL	0	-0.022	-0.013	21.565	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	32	LYS	1	0.873	0.925	23.220	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.020	0.019	24.389	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	34	LYS	1	0.856	0.915	25.923	-0.099	-0.099	0.000	0.000	0.000	0.000
21	A	35	GLU	-1	-0.894	-0.940	27.680	0.031	0.031	0.000	0.000	0.000	0.000
22	A	36	SER	0	-0.016	-0.032	28.358	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	37	ILE	0	-0.006	-0.008	30.114	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	38	LYS	1	0.868	0.920	32.123	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	39	LEU	0	-0.009	-0.006	32.997	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	40	ILE	0	-0.039	-0.024	32.868	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	41	TYR	0	-0.032	-0.032	33.804	0.000	0.000	0.000	0.000	0.000	0.000
28	A	42	GLU	-1	-0.840	-0.894	37.963	0.043	0.043	0.000	0.000	0.000	0.000
29	A	43	ASN	0	0.006	0.019	39.616	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	44	PRO	0	0.047	0.006	41.340	0.000	0.000	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.035	-0.009	43.325	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	46	VAL	0	-0.063	-0.040	40.532	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	47	THR	0	0.006	0.002	43.017	0.000	0.000	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.902	-0.955	45.206	0.022	0.022	0.000	0.000	0.000	0.000
35	A	49	GLN	0	-0.033	-0.017	46.745	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	50	ASN	0	0.012	0.015	49.191	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	51	VAL	0	0.027	0.003	48.868	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	52	LEU	0	-0.046	-0.017	47.523	0.000	0.000	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.059	-0.032	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	54	LEU	0	0.044	0.031	47.384	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	55	GLY	0	-0.027	-0.018	51.718	0.001	0.001	0.000	0.000	0.000	0.000
42	A	56	THR	0	-0.039	-0.025	53.982	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	57	ALA	0	-0.015	-0.002	55.922	0.000	0.000	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.932	-0.942	56.951	0.004	0.004	0.000	0.000	0.000	0.000
45	A	59	ASN	0	-0.018	-0.018	54.866	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	60	THR	0	0.048	-0.001	55.024	0.000	0.000	0.000	0.000	0.000	0.000
47	A	61	ILE	0	0.020	0.021	50.772	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	62	ASP	-1	-0.763	-0.855	50.477	0.006	0.006	0.000	0.000	0.000	0.000
49	A	63	TYR	0	-0.038	-0.029	50.646	0.000	0.000	0.000	0.000	0.000	0.000
50	A	64	THR	0	-0.037	-0.028	47.731	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.004	-0.009	45.523	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	66	LEU	0	0.000	-0.002	45.816	0.000	0.000	0.000	0.000	0.000	0.000
53	A	67	ASN	0	-0.079	-0.036	46.783	0.000	0.000	0.000	0.000	0.000	0.000
54	A	68	THR	0	-0.015	0.004	42.385	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	69	PRO	0	0.045	0.008	39.173	0.002	0.002	0.000	0.000	0.000	0.000
56	A	70	THR	0	0.009	0.010	37.832	0.001	0.001	0.000	0.000	0.000	0.000
57	A	71	LEU	0	0.053	0.027	39.405	0.003	0.003	0.000	0.000	0.000	0.000
58	A	72	ASN	0	-0.032	-0.019	41.638	0.003	0.003	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.007	0.003	34.819	0.002	0.002	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.015	0.005	37.394	0.003	0.003	0.000	0.000	0.000	0.000
61	A	75	LYS	1	0.929	0.961	38.416	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.033	-0.010	37.260	0.002	0.002	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.045	-0.024	32.745	0.003	0.003	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.016	-0.003	36.411	0.004	0.004	0.000	0.000	0.000	0.000
65	A	79	GLY	0	0.004	0.006	39.040	0.002	0.002	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.025	-0.019	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.842	0.903	35.994	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	82	TYR	0	-0.032	-0.014	36.756	0.004	0.004	0.000	0.000	0.000	0.000
69	A	83	SER	0	-0.080	-0.015	35.428	0.002	0.002	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.001	-0.017	28.672	0.005	0.005	0.000	0.000	0.000	0.000
71	A	85	ASP	-1	-0.722	-0.825	33.331	0.050	0.050	0.000	0.000	0.000	0.000
72	A	86	LEU	0	0.013	-0.011	28.304	0.006	0.006	0.000	0.000	0.000	0.000
73	A	87	ILE	0	-0.013	-0.006	29.662	0.007	0.007	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.872	-0.934	31.232	0.074	0.074	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.036	-0.001	25.890	0.009	0.009	0.000	0.000	0.000	0.000
76	A	90	PHE	0	-0.003	-0.006	23.548	0.011	0.011	0.000	0.000	0.000	0.000
77	A	91	GLN	0	-0.002	0.000	27.348	0.008	0.008	0.000	0.000	0.000	0.000
78	A	92	SER	0	-0.056	-0.042	29.612	0.009	0.009	0.000	0.000	0.000	0.000
79	A	93	HIS	0	-0.082	-0.045	24.181	0.014	0.014	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.878	-0.923	25.116	0.169	0.169	0.000	0.000	0.000	0.000
81	A	95	PHE	0	-0.006	0.004	20.768	0.014	0.014	0.000	0.000	0.000	0.000
82	A	96	LYS	1	0.808	0.889	23.603	-0.187	-0.187	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.807	-0.897	22.907	0.110	0.110	0.000	0.000	0.000	0.000
84	A	98	SER	0	-0.037	-0.024	22.275	0.001	0.001	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.055	-0.021	21.561	0.007	0.007	0.000	0.000	0.000	0.000
86	A	100	THR	0	0.002	-0.018	17.015	0.012	0.012	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.873	-0.942	16.854	0.338	0.338	0.000	0.000	0.000	0.000
88	A	102	VAL	0	-0.047	-0.021	11.722	0.073	0.073	0.000	0.000	0.000	0.000
89	A	103	ASP	-1	-0.755	-0.838	14.003	0.306	0.306	0.000	0.000	0.000	0.000
90	A	104	MET	0	-0.050	-0.014	13.804	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	105	PHE	0	-0.075	-0.042	9.184	0.088	0.088	0.000	0.000	0.000	0.000
92	A	106	ILE	0	-0.068	-0.020	12.000	0.025	0.025	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.934	0.965	14.331	-0.399	-0.399	0.000	0.000	0.000	0.000
94	A	108	TYR	0	0.000	0.004	15.660	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	109	PRO	0	0.037	0.020	15.862	0.019	0.019	0.000	0.000	0.000	0.000
96	A	110	VAL	0	0.063	0.048	10.677	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.018	0.022	13.050	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	112	TYR	0	-0.070	-0.053	11.091	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	113	ASP	-1	-0.810	-0.909	9.974	-0.547	-0.547	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.904	-0.960	6.458	-1.169	-1.169	0.000	0.000	0.000	0.000
101	A	115	ASN	0	-0.072	-0.046	10.019	0.102	0.102	0.000	0.000	0.000	0.000
102	A	116	LEU	0	0.005	0.013	12.900	0.060	0.060	0.000	0.000	0.000	0.000
103	A	117	GLU	-1	-0.757	-0.859	11.575	0.127	0.127	0.000	0.000	0.000	0.000
104	A	118	ASN	0	-0.047	-0.037	10.865	0.092	0.092	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.004	0.015	14.807	0.024	0.024	0.000	0.000	0.000	0.000
106	A	120	ALA	0	0.031	0.008	17.513	0.015	0.015	0.000	0.000	0.000	0.000
107	A	121	PHE	0	-0.053	-0.034	16.147	0.025	0.025	0.000	0.000	0.000	0.000
108	A	122	MET	0	-0.048	-0.007	19.128	0.007	0.007	0.000	0.000	0.000	0.000
109	A	123	HIS	0	0.017	-0.006	21.602	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.868	0.937	25.249	0.041	0.041	0.000	0.000	0.000	0.000
111	A	125	SER	0	-0.013	-0.006	28.250	0.005	0.005	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.002	-0.001	25.078	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	141	LEU	0	-0.039	-0.022	20.284	0.004	0.004	0.000	0.000	0.000	0.000
114	A	142	SER	0	-0.020	-0.019	23.527	0.005	0.005	0.000	0.000	0.000	0.000
115	A	143	ASN	0	0.017	0.008	22.090	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	144	GLU	-1	-0.755	-0.872	23.438	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	145	ARG	1	0.959	0.971	25.200	0.089	0.089	0.000	0.000	0.000	0.000
118	A	146	LEU	0	0.014	0.018	19.799	0.004	0.004	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.895	-0.951	24.037	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	148	PHE	0	-0.011	-0.005	26.365	0.006	0.006	0.000	0.000	0.000	0.000
121	A	149	LEU	0	-0.009	0.001	23.907	0.004	0.004	0.000	0.000	0.000	0.000
122	A	150	GLY	0	0.040	-0.003	25.315	0.005	0.005	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.904	-0.929	26.084	0.006	0.006	0.000	0.000	0.000	0.000
124	A	152	SER	0	-0.036	-0.020	29.465	0.004	0.004	0.000	0.000	0.000	0.000
125	A	153	TRP	0	0.028	0.001	26.815	0.005	0.005	0.000	0.000	0.000	0.000
126	A	154	LEU	0	-0.001	0.013	27.785	0.007	0.007	0.000	0.000	0.000	0.000
127	A	155	GLY	0	0.025	0.011	28.975	0.005	0.005	0.000	0.000	0.000	0.000
128	A	156	ALA	0	0.004	0.028	31.075	0.003	0.003	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.034	0.009	26.101	0.004	0.004	0.000	0.000	0.000	0.000
130	A	158	VAL	0	0.009	0.008	30.571	0.005	0.005	0.000	0.000	0.000	0.000
131	A	159	SER	0	-0.037	-0.051	32.636	0.001	0.001	0.000	0.000	0.000	0.000
132	A	160	TYR	0	0.032	0.023	32.361	0.000	0.000	0.000	0.000	0.000	0.000
133	A	161	ILE	0	-0.012	-0.004	29.635	0.003	0.003	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.044	-0.028	34.152	0.002	0.002	0.000	0.000	0.000	0.000
135	A	163	TYR	0	-0.001	0.000	37.601	0.000	0.000	0.000	0.000	0.000	0.000
136	A	164	THR	0	-0.033	-0.023	35.750	0.001	0.001	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.917	0.974	34.415	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	166	PHE	0	-0.057	-0.036	38.657	0.002	0.002	0.000	0.000	0.000	0.000
139	A	167	PRO	0	0.063	0.031	41.830	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.021	-0.011	43.844	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	169	ALA	0	-0.052	-0.005	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	170	ASN	0	0.030	0.014	46.294	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	171	GLU	-1	-0.829	-0.922	45.013	0.012	0.012	0.000	0.000	0.000	0.000
144	A	172	GLY	0	0.067	0.043	45.004	0.000	0.000	0.000	0.000	0.000	0.000
145	A	173	MET	0	-0.050	-0.032	45.440	0.001	0.001	0.000	0.000	0.000	0.000
146	A	174	LEU	0	0.000	0.007	40.791	0.002	0.002	0.000	0.000	0.000	0.000
147	A	175	SER	0	-0.001	-0.024	40.694	0.001	0.001	0.000	0.000	0.000	0.000
148	A	176	GLN	0	-0.010	0.006	41.253	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	177	MET	0	-0.015	-0.006	38.230	0.002	0.002	0.000	0.000	0.000	0.000
150	A	178	LYS	1	0.949	0.980	35.642	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	179	GLU	-1	-0.876	-0.930	36.504	0.016	0.016	0.000	0.000	0.000	0.000
152	A	180	SER	0	-0.104	-0.053	37.902	0.001	0.001	0.000	0.000	0.000	0.000
153	A	181	ILE	0	-0.042	-0.028	32.385	0.004	0.004	0.000	0.000	0.000	0.000
154	A	182	VAL	0	-0.008	-0.010	32.168	0.002	0.002	0.000	0.000	0.000	0.000
155	A	183	ASN	0	0.016	0.034	33.624	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	184	ASN	0	0.032	-0.024	32.903	0.002	0.002	0.000	0.000	0.000	0.000
157	A	185	ASN	0	-0.033	-0.014	32.933	0.000	0.000	0.000	0.000	0.000	0.000
158	A	186	ASN	0	0.034	0.013	31.659	0.007	0.007	0.000	0.000	0.000	0.000
159	A	187	LEU	0	0.024	0.013	28.418	0.006	0.006	0.000	0.000	0.000	0.000
160	A	188	PHE	0	-0.046	-0.018	28.524	0.004	0.004	0.000	0.000	0.000	0.000
161	A	189	ASP	-1	-0.857	-0.930	29.109	0.055	0.055	0.000	0.000	0.000	0.000
162	A	190	TRP	0	-0.057	-0.032	26.364	0.011	0.011	0.000	0.000	0.000	0.000
163	A	191	SER	0	0.031	0.014	24.497	0.014	0.014	0.000	0.000	0.000	0.000
164	A	192	THR	0	-0.045	-0.015	24.389	0.009	0.009	0.000	0.000	0.000	0.000
165	A	193	LYS	1	0.940	0.977	25.163	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	194	LEU	0	-0.017	-0.011	21.168	0.018	0.018	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.059	-0.046	20.434	0.017	0.017	0.000	0.000	0.000	0.000
168	A	196	PHE	0	0.034	0.020	19.246	0.011	0.011	0.000	0.000	0.000	0.000
169	A	197	THR	0	0.011	0.009	21.119	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	198	LYS	1	0.881	0.930	20.326	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	199	ARG	1	0.844	0.912	13.371	-0.109	-0.109	0.000	0.000	0.000	0.000
172	A	200	LEU	0	-0.003	0.008	18.523	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.017	0.024	21.197	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	202	GLY	0	0.040	0.004	21.480	0.015	0.015	0.000	0.000	0.000	0.000
175	A	203	ASN	0	-0.049	-0.012	22.976	0.003	0.003	0.000	0.000	0.000	0.000
176	A	204	ILE	0	-0.005	0.001	25.633	0.000	0.000	0.000	0.000	0.000	0.000
177	A	205	ALA	0	0.024	0.022	28.087	0.004	0.004	0.000	0.000	0.000	0.000
178	A	217	LYS	1	0.818	0.876	31.298	0.008	0.008	0.000	0.000	0.000	0.000
179	A	218	ARG	1	0.974	0.988	26.596	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	219	TYR	0	-0.036	-0.047	25.056	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	220	ALA	0	0.029	0.019	25.879	0.004	0.004	0.000	0.000	0.000	0.000
182	A	221	ASP	-1	-0.680	-0.815	27.061	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	222	CYS	0	-0.053	-0.014	22.003	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	223	VAL	0	-0.022	-0.005	22.212	0.001	0.001	0.000	0.000	0.000	0.000
185	A	224	GLN	0	-0.032	-0.032	23.383	0.001	0.001	0.000	0.000	0.000	0.000
186	A	225	ALA	0	0.021	0.015	22.060	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	226	TYR	0	-0.051	-0.046	15.305	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	227	ILE	0	0.001	0.002	19.633	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	228	GLY	0	0.065	0.028	21.956	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	229	ALA	0	-0.028	-0.013	17.029	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	230	LEU	0	-0.057	-0.028	16.752	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	231	VAL	0	-0.011	-0.011	18.926	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	232	ILE	0	-0.035	-0.020	18.899	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	233	ASP	-1	-0.798	-0.912	14.746	-0.186	-0.186	0.000	0.000	0.000	0.000
195	A	234	ARG	1	0.794	0.902	15.714	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	235	PHE	0	-0.063	-0.001	20.344	0.010	0.010	0.000	0.000	0.000	0.000
197	A	236	GLY	0	0.057	0.021	23.118	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	237	THR	0	-0.010	-0.031	24.706	0.000	0.000	0.000	0.000	0.000	0.000
199	A	238	GLU	-1	-0.934	-0.943	27.408	0.018	0.018	0.000	0.000	0.000	0.000
200	A	239	PHE	0	0.027	0.006	28.656	0.002	0.002	0.000	0.000	0.000	0.000
201	A	240	LEU	0	-0.027	-0.004	29.033	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	241	ASP	-1	-0.838	-0.913	31.357	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	242	ILE	0	-0.003	-0.014	34.770	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	243	LYS	1	0.802	0.894	30.053	0.047	0.047	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-0.899	-0.967	32.492	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	245	TRP	0	0.006	0.021	35.317	0.000	0.000	0.000	0.000	0.000	0.000
207	A	246	LEU	0	-0.011	-0.016	35.927	0.000	0.000	0.000	0.000	0.000	0.000
208	A	247	GLU	-1	-0.851	-0.898	32.984	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	248	GLU	-1	-0.917	-0.960	37.105	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	249	LEU	0	-0.057	-0.028	40.159	0.000	0.000	0.000	0.000	0.000	0.000
211	A	250	SER	0	-0.104	-0.058	38.698	0.001	0.001	0.000	0.000	0.000	0.000
212	A	251	GLU	-1	-0.877	-0.929	39.042	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	252	LYS	1	0.932	0.950	41.097	0.026	0.026	0.000	0.000	0.000	0.000
214	A	253	LYS	1	0.888	0.933	41.220	0.021	0.021	0.000	0.000	0.000	0.000
215	A	254	LEU	0	0.036	0.025	35.811	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	255	ALA	0	0.016	0.029	38.990	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	256	LYS	1	0.839	0.930	41.006	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:SER)