FMO DATABASE

FMODB ID: Z64GN

Calculation Name: 3DAD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DAD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y613

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	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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4479213.679745
FMO2-HF: Nuclear repulsion	4354082.70862
FMO2-HF: Total energy	-125130.971126
FMO2-MP2: Total energy	-125500.060816

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:14:SER)

Summations of interaction energy for fragment #1(A:14: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.
-20.49	-14.924	5.052	-5.448	-5.171	-0.038

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : 0.003

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	16	VAL	0	0.005	0.001	3.793	1.639	4.626	-0.004	-1.552	-1.431	0.008
4	A	17	THR	0	-0.035	-0.014	5.974	-0.419	-0.419	0.000	0.000	0.000	0.000
5	A	18	VAL	0	0.022	0.006	9.564	0.120	0.120	0.000	0.000	0.000	0.000
6	A	19	ARG	1	0.843	0.910	12.375	0.095	0.095	0.000	0.000	0.000	0.000
7	A	20	VAL	0	0.034	0.016	16.027	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	21	GLN	0	-0.004	-0.017	18.539	0.040	0.040	0.000	0.000	0.000	0.000
9	A	22	TYR	0	-0.077	-0.072	22.094	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	23	LEU	0	-0.014	-0.014	24.734	0.025	0.025	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.806	-0.893	26.710	-0.184	-0.184	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.755	-0.855	27.797	-0.232	-0.232	0.000	0.000	0.000	0.000
13	A	26	THR	0	0.018	0.010	30.718	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.854	-0.934	32.356	-0.129	-0.129	0.000	0.000	0.000	0.000
15	A	28	PRO	0	-0.019	-0.006	33.102	0.006	0.006	0.000	0.000	0.000	0.000
16	A	29	PHE	0	-0.072	-0.026	35.087	0.007	0.007	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.038	-0.009	36.250	0.010	0.010	0.000	0.000	0.000	0.000
18	A	31	SER	0	-0.036	-0.024	37.359	0.002	0.002	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.008	0.006	34.244	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	33	ASN	0	-0.006	0.004	31.949	0.017	0.017	0.000	0.000	0.000	0.000
21	A	34	PHE	0	-0.025	-0.020	30.382	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	35	PRO	0	0.053	0.018	24.941	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.861	-0.929	26.771	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	37	PRO	0	-0.032	0.008	24.149	0.018	0.018	0.000	0.000	0.000	0.000
25	A	38	ARG	1	0.913	0.942	25.757	0.110	0.110	0.000	0.000	0.000	0.000
26	A	39	ARG	1	0.911	0.971	24.068	0.039	0.039	0.000	0.000	0.000	0.000
27	A	40	DAL	0	0.015	0.001	21.556	0.007	0.007	0.000	0.000	0.000	0.000
28	A	41	PRO	0	-0.014	0.016	20.333	0.031	0.031	0.000	0.000	0.000	0.000
29	A	42	THR	0	-0.031	-0.025	14.410	0.022	0.022	0.000	0.000	0.000	0.000
30	A	43	CYS	0	0.026	0.017	13.344	0.021	0.021	0.000	0.000	0.000	0.000
31	A	44	SER	0	-0.035	-0.037	9.611	0.036	0.036	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.001	0.019	9.398	0.046	0.046	0.000	0.000	0.000	0.000
33	A	46	ASP	-1	-0.833	-0.944	5.172	-4.560	-4.538	-0.001	-0.012	-0.009	0.000
34	A	47	GLY	0	0.017	0.010	3.726	0.856	1.164	0.001	-0.119	-0.191	0.000
35	A	48	ALA	0	0.014	0.009	3.406	0.291	0.697	0.004	-0.094	-0.316	0.000
36	A	49	LEU	0	-0.018	-0.001	4.835	1.193	1.262	-0.001	-0.004	-0.064	0.000
37	A	50	PRO	0	0.042	0.020	8.337	-0.157	-0.157	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.055	0.014	10.994	0.105	0.105	0.000	0.000	0.000	0.000
39	A	52	GLY	0	0.036	0.034	12.688	0.122	0.122	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.078	-0.035	13.308	0.111	0.111	0.000	0.000	0.000	0.000
41	A	54	GLN	0	-0.052	-0.048	8.456	0.240	0.240	0.000	0.000	0.000	0.000
42	A	55	ILE	0	0.046	0.029	14.150	0.091	0.091	0.000	0.000	0.000	0.000
43	A	56	PRO	0	0.020	0.008	16.947	0.082	0.082	0.000	0.000	0.000	0.000
44	A	57	ALA	0	-0.052	-0.019	15.893	0.073	0.073	0.000	0.000	0.000	0.000
45	A	58	VAL	0	0.053	0.025	15.858	0.065	0.065	0.000	0.000	0.000	0.000
46	A	59	HIS	0	0.002	0.000	18.542	0.031	0.031	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.939	0.947	19.531	0.411	0.411	0.000	0.000	0.000	0.000
48	A	61	LEU	0	-0.106	-0.040	17.924	0.039	0.039	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.039	-0.027	21.124	0.039	0.039	0.000	0.000	0.000	0.000
50	A	63	GLY	0	-0.044	-0.007	24.052	0.018	0.018	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.000	-0.003	24.843	0.014	0.014	0.000	0.000	0.000	0.000
52	A	65	PRO	0	-0.045	0.004	26.832	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	66	LEU	0	0.025	0.009	25.706	0.006	0.006	0.000	0.000	0.000	0.000
54	A	67	LYS	1	0.783	0.888	27.366	0.224	0.224	0.000	0.000	0.000	0.000
55	A	68	LEU	0	0.000	-0.007	21.704	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	69	GLU	-1	-0.896	-0.947	23.659	-0.279	-0.279	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.773	-0.877	25.815	-0.258	-0.258	0.000	0.000	0.000	0.000
58	A	71	SER	0	-0.043	-0.015	22.145	0.004	0.004	0.000	0.000	0.000	0.000
59	A	72	ALA	0	0.022	0.018	20.508	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.017	-0.010	14.814	0.020	0.020	0.000	0.000	0.000	0.000
61	A	74	GLN	0	0.024	0.030	17.911	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.012	0.009	14.732	0.027	0.027	0.000	0.000	0.000	0.000
63	A	76	SER	0	-0.042	-0.022	17.516	0.051	0.051	0.000	0.000	0.000	0.000
64	A	77	PRO	0	-0.037	-0.030	16.885	0.017	0.017	0.000	0.000	0.000	0.000
65	A	78	SER	0	0.051	0.011	17.493	0.020	0.020	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.012	0.038	20.234	0.015	0.015	0.000	0.000	0.000	0.000
67	A	80	TYR	0	0.003	0.000	14.674	0.045	0.045	0.000	0.000	0.000	0.000
68	A	81	TYR	0	-0.026	-0.039	18.324	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.024	-0.013	12.408	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.795	-0.895	15.388	-0.635	-0.635	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.053	-0.052	14.960	-0.107	-0.107	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.955	-0.971	15.531	-0.593	-0.593	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.026	0.003	12.243	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	87	SER	0	-0.079	-0.072	7.160	-0.218	-0.218	0.000	0.000	0.000	0.000
75	A	88	LEU	0	0.002	-0.017	6.611	0.268	0.268	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.800	-0.909	2.051	-21.280	-19.677	5.054	-3.636	-3.021	-0.046
77	A	90	GLU	-1	-0.872	-0.890	6.750	-0.918	-0.918	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.024	0.030	9.879	0.517	0.517	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.877	0.899	5.163	2.540	2.540	0.000	0.000	0.000	0.000
80	A	93	GLU	-1	-0.934	-0.953	10.103	-0.260	-0.260	0.000	0.000	0.000	0.000
81	A	94	MET	0	-0.034	0.014	13.239	0.155	0.155	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.025	-0.109	9.579	0.059	0.059	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.872	-0.919	7.743	-1.360	-1.360	0.000	0.000	0.000	0.000
84	A	97	GLY	0	0.015	0.028	11.198	0.149	0.149	0.000	0.000	0.000	0.000
85	A	98	PHE	0	-0.059	0.024	9.202	0.134	0.134	0.000	0.000	0.000	0.000
86	A	99	TYR	0	-0.058	-0.038	3.746	1.408	1.579	-0.001	-0.031	-0.139	0.000
87	A	100	GLU	-1	-0.847	-0.912	9.532	0.204	0.204	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.891	-0.955	12.746	0.175	0.175	0.000	0.000	0.000	0.000
89	A	102	ILE	0	0.115	0.054	6.316	0.121	0.121	0.000	0.000	0.000	0.000
90	A	103	SER	0	-0.036	0.011	8.532	0.363	0.363	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.758	0.853	9.734	-0.379	-0.379	0.000	0.000	0.000	0.000
92	A	105	GLY	0	-0.017	0.004	11.611	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	106	ARG	1	0.813	0.903	12.761	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.894	0.941	12.062	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.066	0.062	10.905	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	109	THR	0	-0.015	-0.019	13.975	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.010	0.010	13.467	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.033	-0.020	17.125	0.056	0.056	0.000	0.000	0.000	0.000
99	A	112	LEU	0	0.001	0.013	19.805	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.744	0.841	21.565	0.304	0.304	0.000	0.000	0.000	0.000
101	A	114	THR	0	0.050	0.001	24.018	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	115	GLN	0	-0.039	-0.029	23.371	0.010	0.010	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.002	-0.001	24.459	0.026	0.026	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.089	0.050	27.238	0.021	0.021	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.005	0.006	28.752	0.023	0.023	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.847	0.918	25.967	0.276	0.276	0.000	0.000	0.000	0.000
107	A	120	VAL	0	0.002	0.006	31.604	0.019	0.019	0.000	0.000	0.000	0.000
108	A	121	ASN	0	-0.038	-0.039	32.646	0.022	0.022	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.077	0.053	34.695	0.011	0.011	0.000	0.000	0.000	0.000
110	A	123	ILE	0	-0.049	-0.040	34.683	0.014	0.014	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.006	-0.013	36.930	0.012	0.012	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.908	-0.944	38.627	-0.139	-0.139	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.814	0.924	40.596	0.115	0.115	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.036	-0.029	41.843	0.009	0.009	0.000	0.000	0.000	0.000
115	A	128	TYR	0	0.027	0.011	42.094	0.009	0.009	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.051	-0.025	44.504	0.005	0.005	0.000	0.000	0.000	0.000
117	A	130	SER	0	-0.035	-0.009	45.631	0.005	0.005	0.000	0.000	0.000	0.000
118	A	131	SER	0	0.023	-0.012	48.213	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	GLY	0	0.033	0.023	51.510	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	PRO	0	-0.031	-0.040	51.504	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.831	-0.892	45.732	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	135	LEU	0	0.073	0.066	46.795	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.934	0.976	47.246	0.065	0.065	0.000	0.000	0.000	0.000
124	A	137	ARG	1	0.919	0.950	45.080	0.078	0.078	0.000	0.000	0.000	0.000
125	A	138	SER	0	0.034	0.013	43.000	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	139	LEU	0	0.025	0.010	42.726	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	140	PHE	0	-0.104	-0.049	43.996	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	141	SER	0	-0.020	-0.026	40.394	0.001	0.001	0.000	0.000	0.000	0.000
129	A	142	LEU	0	0.028	0.033	38.967	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.896	0.950	38.382	0.089	0.089	0.000	0.000	0.000	0.000
131	A	144	GLN	0	-0.049	-0.045	36.574	0.002	0.002	0.000	0.000	0.000	0.000
132	A	145	ILE	0	0.041	0.031	34.320	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	146	PHE	0	0.010	-0.002	33.571	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	147	GLN	0	-0.075	-0.046	33.338	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	148	GLU	-1	-0.952	-0.970	32.153	-0.122	-0.122	0.000	0.000	0.000	0.000
136	A	149	ASP	-1	-0.754	-0.862	27.381	-0.253	-0.253	0.000	0.000	0.000	0.000
137	A	150	LYS	1	0.968	0.997	27.376	0.178	0.178	0.000	0.000	0.000	0.000
138	A	151	ASP	-1	-0.868	-0.930	24.667	-0.280	-0.280	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.002	-0.003	27.560	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	153	VAL	0	-0.054	-0.022	30.374	0.008	0.008	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.023	0.015	28.357	0.010	0.010	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.836	-0.930	28.015	-0.262	-0.262	0.000	0.000	0.000	0.000
143	A	156	PHE	0	-0.034	-0.011	30.952	0.012	0.012	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.041	-0.026	34.274	0.010	0.010	0.000	0.000	0.000	0.000
145	A	158	HIS	0	-0.030	-0.009	31.210	0.014	0.014	0.000	0.000	0.000	0.000
146	A	159	SER	0	-0.016	-0.005	33.255	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	160	GLU	-1	-0.823	-0.902	35.682	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	161	GLY	0	0.049	0.021	37.943	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	LEU	0	-0.006	-0.017	39.253	0.007	0.007	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.023	0.008	41.846	0.008	0.008	0.000	0.000	0.000	0.000
151	A	164	CYS	0	-0.047	0.012	42.044	0.007	0.007	0.000	0.000	0.000	0.000
152	A	165	LEU	0	0.000	0.004	41.297	0.006	0.006	0.000	0.000	0.000	0.000
153	A	166	ILE	0	0.001	-0.004	44.847	0.006	0.006	0.000	0.000	0.000	0.000
154	A	167	ARG	1	0.774	0.871	43.995	0.115	0.115	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.012	-0.009	46.016	0.004	0.004	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.001	-0.005	48.842	0.004	0.004	0.000	0.000	0.000	0.000
157	A	170	ALA	0	-0.021	-0.013	50.441	0.004	0.004	0.000	0.000	0.000	0.000
158	A	171	ALA	0	-0.029	-0.014	53.128	0.003	0.003	0.000	0.000	0.000	0.000
159	A	172	ALA	0	-0.023	0.005	52.516	0.001	0.001	0.000	0.000	0.000	0.000
160	A	173	ASP	-1	-0.880	-0.943	54.493	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	174	HIS	0	0.038	0.006	54.140	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	175	ASN	0	-0.037	-0.021	53.089	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	TYR	0	0.041	0.007	50.277	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	177	GLN	0	0.047	0.024	49.315	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.011	0.001	49.313	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.073	-0.047	46.447	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	ILE	0	0.056	0.041	45.159	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	181	LEU	0	0.017	0.019	44.764	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	182	ARG	1	0.897	0.955	44.552	0.075	0.075	0.000	0.000	0.000	0.000
170	A	183	ALA	0	-0.013	-0.001	40.885	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	184	LEU	0	0.032	0.004	40.435	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.027	0.003	41.294	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	186	GLN	0	-0.061	-0.017	36.031	0.007	0.007	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.020	0.019	36.589	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	188	MET	0	-0.029	-0.010	36.698	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.049	-0.004	36.647	0.004	0.004	0.000	0.000	0.000	0.000
177	A	190	PHE	0	-0.019	-0.018	32.296	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	191	VAL	0	0.067	0.037	32.014	0.003	0.003	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.871	-0.940	30.013	-0.202	-0.202	0.000	0.000	0.000	0.000
180	A	193	GLY	0	0.011	-0.013	33.008	0.002	0.002	0.000	0.000	0.000	0.000
181	A	194	MET	0	-0.055	-0.017	35.988	0.007	0.007	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.009	0.003	33.610	0.006	0.006	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.045	0.019	36.791	0.002	0.002	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.032	-0.039	37.868	0.005	0.005	0.000	0.000	0.000	0.000
185	A	198	VAL	0	-0.083	-0.038	40.140	0.005	0.005	0.000	0.000	0.000	0.000
186	A	199	ALA	0	-0.007	0.007	39.654	0.004	0.004	0.000	0.000	0.000	0.000
187	A	200	HIS	0	0.006	0.021	41.594	0.005	0.005	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.034	-0.003	43.477	0.004	0.004	0.000	0.000	0.000	0.000
189	A	202	ASP	-1	-0.862	-0.930	47.104	-0.087	-0.087	0.000	0.000	0.000	0.000
190	A	203	THR	0	-0.020	-0.030	44.254	0.003	0.003	0.000	0.000	0.000	0.000
191	A	204	ILE	0	0.000	0.005	45.670	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	GLN	0	0.006	0.022	48.788	0.003	0.003	0.000	0.000	0.000	0.000
193	A	206	TRP	0	-0.002	0.012	47.894	0.003	0.003	0.000	0.000	0.000	0.000
194	A	207	LEU	0	0.017	0.008	46.913	0.003	0.003	0.000	0.000	0.000	0.000
195	A	208	TYR	0	0.118	0.056	51.359	0.004	0.004	0.000	0.000	0.000	0.000
196	A	209	THR	0	-0.012	-0.014	54.459	0.004	0.004	0.000	0.000	0.000	0.000
197	A	210	LEU	0	-0.056	-0.030	51.394	0.003	0.003	0.000	0.000	0.000	0.000
198	A	211	CYS	0	-0.072	-0.036	54.864	0.002	0.002	0.000	0.000	0.000	0.000
199	A	212	ALA	0	-0.017	-0.005	57.299	0.002	0.002	0.000	0.000	0.000	0.000
200	A	213	SER	0	-0.035	-0.012	57.346	0.002	0.002	0.000	0.000	0.000	0.000
201	A	214	LEU	0	0.031	0.007	59.607	0.001	0.001	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.028	0.001	56.875	0.002	0.002	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.851	0.861	58.170	0.042	0.042	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.035	-0.011	52.463	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	218	VAL	0	0.007	0.004	53.312	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	219	VAL	0	0.048	0.049	53.741	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	220	LYS	1	0.818	0.895	53.591	0.049	0.049	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.077	-0.068	48.915	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	ALA	0	0.026	0.019	50.003	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.047	0.025	50.820	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.883	0.945	49.145	0.057	0.057	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.005	0.003	45.291	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	226	LEU	0	-0.003	-0.002	46.833	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	227	LEU	0	-0.020	0.003	48.856	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	228	VAL	0	-0.015	-0.014	43.065	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	PHE	0	-0.019	-0.014	43.392	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.005	-0.006	45.213	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.817	-0.903	46.478	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	232	TYR	0	-0.048	-0.005	37.027	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	233	SER	0	0.005	-0.009	41.852	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	234	GLU	-1	-0.857	-0.912	43.879	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	235	ASN	0	-0.015	-0.026	43.347	0.003	0.003	0.000	0.000	0.000	0.000
223	A	236	ASN	0	-0.026	-0.037	42.670	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.034	0.034	46.565	0.001	0.001	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.042	0.019	49.073	0.001	0.001	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.057	-0.022	44.815	0.000	0.000	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.005	-0.005	49.253	0.000	0.000	0.000	0.000	0.000	0.000
228	A	241	ILE	0	0.064	0.032	51.180	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	ARG	1	0.934	0.975	47.071	0.086	0.086	0.000	0.000	0.000	0.000
230	A	243	ALA	0	-0.010	-0.008	50.787	0.001	0.001	0.000	0.000	0.000	0.000
231	A	244	VAL	0	-0.013	-0.008	52.864	0.001	0.001	0.000	0.000	0.000	0.000
232	A	245	ASN	0	0.032	0.001	56.205	0.003	0.003	0.000	0.000	0.000	0.000
233	A	246	SER	0	0.003	0.008	54.509	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	VAL	0	-0.029	-0.012	55.141	0.001	0.001	0.000	0.000	0.000	0.000
235	A	248	ALA	0	-0.008	0.024	57.701	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	SER	0	0.003	0.000	59.220	0.002	0.002	0.000	0.000	0.000	0.000
237	A	250	THR	0	-0.106	-0.057	57.762	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	THR	0	-0.073	-0.058	60.211	0.001	0.001	0.000	0.000	0.000	0.000
239	A	252	GLY	0	-0.025	0.003	62.710	0.002	0.002	0.000	0.000	0.000	0.000
240	A	253	ALA	0	-0.042	-0.008	63.645	0.002	0.002	0.000	0.000	0.000	0.000
241	A	254	PRO	0	0.022	0.009	64.346	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	255	PRO	0	0.067	0.026	60.934	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	256	TRP	0	0.067	0.018	55.768	0.001	0.001	0.000	0.000	0.000	0.000
244	A	257	ALA	0	0.057	0.050	61.406	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	ASN	0	-0.090	-0.067	58.387	0.003	0.003	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.002	0.000	56.970	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	VAL	0	0.073	0.032	61.050	0.001	0.001	0.000	0.000	0.000	0.000
248	A	261	SER	0	-0.043	-0.008	63.927	0.002	0.002	0.000	0.000	0.000	0.000
249	A	262	ILE	0	-0.045	-0.021	59.220	0.001	0.001	0.000	0.000	0.000	0.000
250	A	263	LEU	0	-0.002	-0.011	62.341	0.001	0.001	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.863	-0.934	65.306	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	265	GLU	-1	-0.859	-0.916	66.561	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	266	LYS	1	0.888	0.930	67.404	0.041	0.041	0.000	0.000	0.000	0.000
254	A	267	ASN	0	-0.086	-0.043	66.443	0.000	0.000	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.002	0.011	68.521	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	ALA	0	-0.019	-0.008	67.776	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.728	-0.836	62.088	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	271	PRO	0	0.074	0.028	63.034	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.741	-0.819	56.041	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	273	LEU	0	0.009	-0.009	58.204	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.008	0.036	59.441	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	275	VAL	0	0.044	0.030	57.076	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	TYR	0	-0.049	-0.032	53.642	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	277	THR	0	0.021	-0.003	56.011	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	278	VAL	0	0.024	0.012	58.205	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	279	THR	0	-0.057	-0.041	53.912	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	LEU	0	-0.029	-0.012	52.095	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	281	ILE	0	0.008	0.014	54.808	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	282	ASN	0	0.019	-0.007	57.149	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.789	0.877	50.338	0.054	0.054	0.000	0.000	0.000	0.000
271	A	284	THR	0	-0.041	-0.032	52.716	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	285	LEU	0	0.007	-0.004	53.846	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	286	ALA	0	-0.073	-0.028	53.478	0.001	0.001	0.000	0.000	0.000	0.000
274	A	287	ALA	0	-0.031	-0.014	50.208	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	LEU	0	-0.058	-0.011	51.829	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	289	PRO	0	-0.017	0.006	52.298	0.002	0.002	0.000	0.000	0.000	0.000
277	A	290	ASP	-1	-0.845	-0.905	54.275	-0.051	-0.051	0.000	0.000	0.000	0.000
278	A	291	GLN	0	-0.008	-0.031	57.762	0.000	0.000	0.000	0.000	0.000	0.000
279	A	292	ASP	-1	-0.917	-0.950	60.532	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	293	SER	0	-0.049	-0.055	56.908	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	294	PHE	0	-0.030	-0.026	58.938	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	295	TYR	0	0.004	-0.031	60.156	0.000	0.000	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.926	-0.940	60.827	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	297	VAL	0	-0.111	-0.055	58.081	0.000	0.000	0.000	0.000	0.000	0.000
285	A	298	THR	0	0.031	-0.001	61.532	0.000	0.000	0.000	0.000	0.000	0.000
286	A	299	ASP	-1	-0.840	-0.918	64.246	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	300	ALA	0	-0.054	-0.022	63.722	0.001	0.001	0.000	0.000	0.000	0.000
288	A	301	LEU	0	-0.039	-0.028	61.611	0.001	0.001	0.000	0.000	0.000	0.000
289	A	302	GLU	-1	-0.851	-0.942	65.902	-0.035	-0.035	0.000	0.000	0.000	0.000
290	A	303	GLN	0	-0.097	-0.034	69.155	0.001	0.001	0.000	0.000	0.000	0.000
291	A	304	GLN	0	-0.118	-0.080	64.861	0.000	0.000	0.000	0.000	0.000	0.000
292	A	305	GLY	0	0.014	0.010	69.869	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	MET	0	-0.029	0.004	63.888	0.001	0.001	0.000	0.000	0.000	0.000
294	A	307	GLU	-1	-0.826	-0.909	68.820	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	308	ALA	0	0.048	0.014	71.246	0.001	0.001	0.000	0.000	0.000	0.000
296	A	309	LEU	0	-0.047	-0.029	67.817	0.001	0.001	0.000	0.000	0.000	0.000
297	A	310	VAL	0	0.021	0.008	67.004	0.000	0.000	0.000	0.000	0.000	0.000
298	A	311	GLN	0	0.018	0.015	69.614	0.001	0.001	0.000	0.000	0.000	0.000
299	A	312	ARG	1	0.867	0.949	70.587	0.032	0.032	0.000	0.000	0.000	0.000
300	A	313	HIS	1	0.777	0.871	68.602	0.034	0.034	0.000	0.000	0.000	0.000
301	A	314	LEU	0	0.067	0.064	68.116	0.001	0.001	0.000	0.000	0.000	0.000
302	A	315	GLY	0	-0.036	-0.006	71.703	0.001	0.001	0.000	0.000	0.000	0.000
303	A	316	THR	0	-0.039	-0.025	73.043	0.001	0.001	0.000	0.000	0.000	0.000
304	A	317	ALA	0	0.005	-0.015	72.813	0.000	0.000	0.000	0.000	0.000	0.000
305	A	318	GLY	0	-0.044	-0.021	72.234	0.000	0.000	0.000	0.000	0.000	0.000
306	A	319	THR	0	-0.087	-0.061	67.651	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	320	ASP	-1	-0.852	-0.925	63.084	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	321	VAL	0	0.031	0.002	63.387	0.000	0.000	0.000	0.000	0.000	0.000
309	A	322	ASP	-1	-0.852	-0.922	59.631	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	323	LEU	0	-0.058	-0.027	61.350	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	ARG	1	0.872	0.926	63.217	0.026	0.026	0.000	0.000	0.000	0.000
312	A	325	THR	0	-0.028	-0.013	60.751	0.001	0.001	0.000	0.000	0.000	0.000
313	A	326	GLN	0	0.033	0.017	56.973	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	LEU	0	-0.005	0.004	61.383	0.000	0.000	0.000	0.000	0.000	0.000
315	A	328	VAL	0	0.013	0.010	64.724	0.000	0.000	0.000	0.000	0.000	0.000
316	A	329	LEU	0	-0.045	-0.016	58.490	0.000	0.000	0.000	0.000	0.000	0.000
317	A	330	TYR	0	0.032	0.014	61.867	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	GLU	-1	-0.864	-0.932	63.248	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	332	ASN	0	-0.083	-0.052	62.938	0.002	0.002	0.000	0.000	0.000	0.000
320	A	333	ALA	0	-0.002	-0.006	61.112	0.000	0.000	0.000	0.000	0.000	0.000
321	A	334	LEU	0	0.036	0.026	62.889	0.000	0.000	0.000	0.000	0.000	0.000
322	A	335	LYS	1	0.833	0.906	65.772	0.029	0.029	0.000	0.000	0.000	0.000
323	A	336	LEU	0	-0.080	-0.040	62.369	0.001	0.001	0.000	0.000	0.000	0.000
324	A	337	GLU	-1	-0.872	-0.905	61.580	-0.038	-0.038	0.000	0.000	0.000	0.000
325	A	338	ASP	-1	-0.873	-0.903	65.178	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	339	GLY	0	-0.145	-0.073	68.819	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)