FMO DATABASE

FMODB ID: N9M4Q

Calculation Name: 3SK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q53VY2

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	OptAll
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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3011652.478676
FMO2-HF: Nuclear repulsion	2921074.097171
FMO2-HF: Total energy	-90578.381504
FMO2-MP2: Total energy	-90848.322919

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-13.035	-6.644	3.783	-4.241	-5.932	0.025

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.041

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	6	ALA	0	0.026	0.021	2.996	-3.951	-0.853	0.328	-1.628	-1.798	0.011
4	A	7	ALA	0	-0.004	-0.006	2.310	-7.129	-5.072	2.460	-1.955	-2.561	0.014
5	A	8	LEU	0	0.013	0.006	3.990	-0.988	-0.466	0.005	-0.183	-0.344	0.000
6	A	9	ALA	0	-0.020	-0.009	6.059	0.159	0.159	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.040	-0.024	6.322	-0.154	-0.154	0.000	0.000	0.000	0.000
8	A	11	TRP	0	-0.034	0.006	7.803	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.036	0.029	9.444	0.007	0.007	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.814	0.915	12.045	0.446	0.446	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.027	-0.004	15.557	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.039	0.034	19.040	0.010	0.010	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.019	-0.002	20.431	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.006	-0.004	17.773	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.001	-0.003	16.837	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	19	HIS	0	0.038	0.025	18.320	0.013	0.013	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.001	-0.003	12.997	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.034	-0.016	13.923	0.027	0.027	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.044	0.005	11.478	0.025	0.025	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.009	0.001	14.576	0.016	0.016	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.011	0.006	17.334	0.006	0.006	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.031	0.004	16.013	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.017	-0.013	15.838	0.009	0.009	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.712	-0.818	19.653	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.003	-0.012	22.394	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.025	0.005	21.937	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.023	-0.012	23.716	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.013	-0.003	25.443	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.018	0.017	26.867	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.007	-0.007	26.375	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.023	-0.007	28.939	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.033	0.001	31.323	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.013	0.000	29.928	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.830	0.892	29.443	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.045	0.015	34.985	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.777	-0.881	36.959	0.006	0.006	0.000	0.000	0.000	0.000
37	A	40	PRO	0	-0.026	-0.014	38.832	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.035	0.008	40.948	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.937	0.967	41.740	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.022	0.011	38.051	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.827	0.904	36.245	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.009	0.003	37.624	0.003	0.003	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.021	-0.003	39.715	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.005	-0.033	32.219	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.029	-0.020	34.861	0.004	0.004	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.862	-0.916	36.552	0.022	0.022	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.801	-0.867	34.970	0.020	0.020	0.000	0.000	0.000	0.000
48	A	51	TRP	0	-0.025	-0.020	31.695	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.045	0.036	33.161	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.032	-0.016	29.704	0.004	0.004	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.024	-0.002	33.541	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.810	-0.896	33.704	0.032	0.032	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.836	-0.902	30.726	0.049	0.049	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.014	0.007	29.384	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.002	0.001	29.164	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.018	-0.015	30.437	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.031	0.017	25.911	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	TRP	0	0.000	-0.009	24.255	0.007	0.007	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.011	0.010	25.965	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.017	0.003	25.860	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.011	-0.009	21.536	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.045	-0.019	21.852	0.001	0.001	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.023	0.017	23.580	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.004	0.007	21.247	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.090	-0.055	18.132	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.015	-0.002	20.649	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.724	-0.821	20.105	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.002	-0.001	14.774	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.011	-0.011	16.857	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.822	0.877	17.406	0.073	0.073	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.001	0.020	12.707	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.007	-0.028	13.438	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.005	-0.005	12.301	0.029	0.029	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.046	-0.007	14.573	0.025	0.025	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.028	-0.008	17.073	0.037	0.037	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.037	-0.011	13.345	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.021	0.020	14.483	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	102	TRP	0	0.033	0.008	22.848	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	103	VAL	0	-0.020	-0.021	24.344	0.012	0.012	0.000	0.000	0.000	0.000
80	A	104	ALA	0	0.065	0.045	24.756	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	105	HIS	0	0.050	0.015	21.001	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	106	GLY	0	0.104	0.053	22.409	0.001	0.001	0.000	0.000	0.000	0.000
83	A	107	VAL	0	-0.032	-0.021	24.872	0.011	0.011	0.000	0.000	0.000	0.000
84	A	108	PHE	0	-0.033	-0.015	18.542	0.003	0.003	0.000	0.000	0.000	0.000
85	A	109	THR	0	0.000	-0.004	20.681	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	110	GLU	-1	-0.725	-0.834	21.802	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	111	LEU	0	-0.087	-0.064	21.535	0.010	0.010	0.000	0.000	0.000	0.000
88	A	112	PHE	0	-0.026	-0.008	16.434	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	113	LEU	0	0.070	0.045	19.610	0.020	0.020	0.000	0.000	0.000	0.000
90	A	114	ARG	1	0.860	0.922	21.799	0.030	0.030	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.866	0.938	18.762	0.028	0.028	0.000	0.000	0.000	0.000
92	A	116	LEU	0	0.039	0.007	15.244	0.011	0.011	0.000	0.000	0.000	0.000
93	A	117	LEU	0	0.014	0.011	19.091	0.023	0.023	0.000	0.000	0.000	0.000
94	A	118	LYS	1	0.750	0.883	22.309	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	119	GLU	-1	-0.834	-0.887	17.085	0.064	0.064	0.000	0.000	0.000	0.000
96	A	120	LYS	1	0.796	0.877	17.609	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	121	GLY	0	0.039	0.024	20.985	0.004	0.004	0.000	0.000	0.000	0.000
98	A	122	LEU	0	-0.025	-0.001	24.554	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	123	PRO	0	0.024	0.006	26.901	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	124	GLU	-1	-0.827	-0.912	27.999	0.009	0.009	0.000	0.000	0.000	0.000
101	A	125	ARG	1	0.911	0.955	29.506	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	126	ALA	0	0.105	0.059	30.245	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.026	0.012	25.603	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	128	ASN	0	-0.064	-0.045	27.031	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	129	ASP	-1	-0.879	-0.940	28.945	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	130	LEU	0	0.012	0.001	27.366	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	131	ALA	0	-0.032	-0.012	25.288	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	132	ALA	0	-0.026	-0.014	26.476	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	133	ALA	0	-0.037	-0.011	29.538	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	134	LEU	0	-0.010	0.002	24.123	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	135	GLY	0	0.016	0.007	25.493	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	136	ALA	0	-0.088	-0.057	27.273	0.000	0.000	0.000	0.000	0.000	0.000
113	A	137	HIS	0	-0.078	-0.048	28.739	0.001	0.001	0.000	0.000	0.000	0.000
114	A	138	HIS	0	0.061	0.034	31.581	0.007	0.007	0.000	0.000	0.000	0.000
115	A	139	GLY	0	0.067	0.035	31.982	0.003	0.003	0.000	0.000	0.000	0.000
116	A	140	PHE	0	-0.030	-0.005	33.426	0.002	0.002	0.000	0.000	0.000	0.000
117	A	141	PRO	0	-0.021	-0.008	30.951	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.021	0.013	28.770	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	143	ASN	0	0.011	-0.020	30.799	0.003	0.003	0.000	0.000	0.000	0.000
120	A	144	ALA	0	0.026	0.005	30.726	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.710	-0.817	30.351	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	146	GLU	-1	-0.804	-0.872	28.477	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	147	LYS	1	0.845	0.899	25.987	0.034	0.034	0.000	0.000	0.000	0.000
124	A	148	SER	0	-0.020	0.008	25.431	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.819	0.880	25.823	0.079	0.079	0.000	0.000	0.000	0.000
126	A	150	ALA	0	0.040	0.029	22.002	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	151	ARG	1	0.947	0.956	21.100	0.050	0.050	0.000	0.000	0.000	0.000
128	A	152	ARG	1	0.732	0.842	21.727	0.087	0.087	0.000	0.000	0.000	0.000
129	A	153	HIS	0	0.092	0.051	18.800	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	154	LEU	0	-0.016	-0.003	16.489	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	155	ARG	1	0.885	0.947	16.545	0.107	0.107	0.000	0.000	0.000	0.000
132	A	156	THR	0	0.025	0.013	16.902	0.016	0.016	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.801	-0.830	13.108	-0.396	-0.396	0.000	0.000	0.000	0.000
134	A	158	ASP	-1	-0.823	-0.918	7.569	-1.238	-1.238	0.000	0.000	0.000	0.000
135	A	159	PRO	0	0.004	-0.020	8.862	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	160	LEU	0	0.047	0.041	2.417	-1.078	-0.364	0.990	-0.475	-1.229	0.000
137	A	161	TRP	0	0.031	0.000	6.533	0.146	0.146	0.000	0.000	0.000	0.000
138	A	162	LYS	1	0.786	0.876	9.293	0.570	0.570	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.896	-0.941	6.583	-0.158	-0.158	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.003	-0.003	7.054	0.305	0.305	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.790	0.852	8.361	0.479	0.479	0.000	0.000	0.000	0.000
142	A	166	ARG	1	0.788	0.850	11.320	0.008	0.008	0.000	0.000	0.000	0.000
143	A	167	TRP	0	0.023	0.003	7.059	0.155	0.155	0.000	0.000	0.000	0.000
144	A	168	LEU	0	-0.021	-0.017	10.113	0.004	0.004	0.000	0.000	0.000	0.000
145	A	169	LEU	0	0.017	0.022	12.185	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	170	GLU	-1	-0.821	-0.900	12.694	0.273	0.273	0.000	0.000	0.000	0.000
147	A	171	GLU	-1	-0.793	-0.869	11.449	0.401	0.401	0.000	0.000	0.000	0.000
148	A	172	VAL	0	0.011	0.003	13.560	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	173	PHE	0	0.022	-0.008	16.909	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	174	ARG	1	0.836	0.918	11.492	-0.505	-0.505	0.000	0.000	0.000	0.000
151	A	175	ARG	1	0.724	0.845	13.100	-0.219	-0.219	0.000	0.000	0.000	0.000
152	A	176	LEU	0	-0.014	-0.016	18.556	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	177	GLY	0	-0.023	0.009	20.982	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	178	ALA	0	-0.025	-0.004	22.102	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	179	PRO	0	-0.038	-0.007	23.240	0.013	0.013	0.000	0.000	0.000	0.000
156	A	180	LEU	0	0.002	-0.004	24.362	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	181	PRO	0	0.005	-0.001	26.649	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	182	PRO	0	-0.024	0.002	30.280	0.003	0.003	0.000	0.000	0.000	0.000
159	A	183	SER	0	-0.056	-0.023	30.624	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	184	GLN	0	-0.119	-0.073	32.812	0.003	0.003	0.000	0.000	0.000	0.000
161	A	185	GLY	0	0.054	0.027	34.782	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.022	-0.007	32.953	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	187	GLY	0	-0.068	-0.044	34.973	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	188	GLU	-1	-0.758	-0.879	33.712	0.040	0.040	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.080	0.032	33.036	0.003	0.003	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.738	0.857	35.196	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	191	PRO	0	0.052	0.002	37.048	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.832	-0.920	37.192	0.005	0.005	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.011	0.032	34.570	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	VAL	0	-0.037	-0.021	32.160	0.001	0.001	0.000	0.000	0.000	0.000
171	A	195	LEU	0	-0.019	-0.018	32.984	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	196	ARG	1	0.782	0.846	34.797	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	197	VAL	0	0.000	0.004	28.388	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	198	MET	0	-0.052	0.005	30.231	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	199	ALA	0	-0.003	-0.003	31.680	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	200	LEU	0	0.027	0.016	30.063	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	201	ALA	0	-0.012	-0.014	27.445	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	202	SER	0	-0.053	-0.033	28.778	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	203	PHE	0	-0.006	-0.003	31.093	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	204	ALA	0	0.008	-0.010	27.730	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.792	-0.889	24.450	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	206	TRP	0	-0.001	0.010	26.901	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	207	VAL	0	-0.006	-0.008	29.702	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	208	ALA	0	-0.013	-0.009	24.278	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.030	-0.027	25.298	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	210	ASP	-1	-0.832	-0.877	26.502	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	211	PRO	0	-0.011	-0.010	26.610	0.004	0.004	0.000	0.000	0.000	0.000
188	A	212	SER	0	-0.088	-0.069	28.013	0.003	0.003	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.045	-0.007	29.859	0.005	0.005	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.007	-0.011	24.601	0.007	0.007	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.008	0.021	25.105	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	216	TYR	0	0.009	0.001	21.707	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	217	GLY	0	0.008	0.006	19.777	0.003	0.003	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.712	0.833	19.676	0.023	0.023	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.769	-0.870	13.613	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.038	0.015	13.041	0.016	0.016	0.000	0.000	0.000	0.000
197	A	221	ARG	1	0.831	0.884	9.605	0.181	0.181	0.000	0.000	0.000	0.000
198	A	222	ARG	1	0.851	0.933	12.677	0.023	0.023	0.000	0.000	0.000	0.000
199	A	223	GLY	0	0.065	0.024	16.045	0.011	0.011	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.867	-0.936	17.965	0.023	0.023	0.000	0.000	0.000	0.000
201	A	225	TYR	0	-0.001	0.002	18.032	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	226	LEU	0	0.040	0.016	20.004	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.907	0.954	21.688	-0.069	-0.069	0.000	0.000	0.000	0.000
204	A	228	GLU	-1	-0.768	-0.851	23.418	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	229	ALA	0	0.001	0.008	22.393	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	230	LEU	0	0.015	-0.003	24.512	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	ARG	1	0.737	0.836	27.291	0.002	0.002	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.022	-0.010	25.356	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	233	ALA	0	0.016	0.021	27.909	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	234	GLN	0	-0.010	-0.038	29.676	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.877	-0.915	32.349	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	236	ALA	0	0.026	0.010	31.337	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	237	LEU	0	-0.016	-0.015	32.249	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	238	ASN	0	-0.018	-0.008	35.198	0.001	0.001	0.000	0.000	0.000	0.000
215	A	239	ARG	1	0.795	0.883	32.964	0.020	0.020	0.000	0.000	0.000	0.000
216	A	240	LEU	0	0.010	-0.001	33.992	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.024	0.012	38.213	0.000	0.000	0.000	0.000	0.000	0.000
218	A	242	TRP	0	-0.031	-0.010	40.100	0.000	0.000	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.043	0.004	43.361	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	244	ALA	0	-0.063	-0.022	44.280	0.000	0.000	0.000	0.000	0.000	0.000
221	A	245	PHE	0	-0.044	-0.013	39.715	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	246	ALA	0	0.019	0.023	41.836	0.000	0.000	0.000	0.000	0.000	0.000
223	A	247	LYS	1	0.912	0.953	43.317	0.016	0.016	0.000	0.000	0.000	0.000
224	A	248	ALA	0	-0.002	0.000	45.509	0.001	0.001	0.000	0.000	0.000	0.000
225	A	249	GLN	0	-0.020	-0.004	43.649	0.001	0.001	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.836	0.886	37.257	0.013	0.013	0.000	0.000	0.000	0.000
227	A	251	ARG	1	0.891	0.939	42.391	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	252	GLU	-1	-0.804	-0.863	38.949	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	253	PHE	0	0.044	0.023	37.660	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	GLY	0	0.030	0.031	39.786	0.002	0.002	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.807	-0.893	35.621	0.010	0.010	0.000	0.000	0.000	0.000
232	A	256	LEU	0	-0.072	-0.043	39.284	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.035	0.036	34.382	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	PRO	0	0.001	0.010	37.609	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	259	TYR	0	-0.039	-0.021	40.018	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	260	ILE	0	0.007	0.007	38.047	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:4:SER)