FMO DATABASE

FMODB ID: 98912

Calculation Name: 4DK2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DK2

Chain ID: A

ChEMBL ID:

UniProt ID: Q57ZH3

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	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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3342932.92136
FMO2-HF: Nuclear repulsion	3240328.546612
FMO2-HF: Total energy	-102604.374748
FMO2-MP2: Total energy	-102903.785523

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
1.321	2.544	-0.008	-0.456	-0.758	0.002

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.008

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	10	SER	0	0.024	-0.024	3.853	-0.292	0.800	-0.007	-0.450	-0.635	0.002
4	A	11	PRO	0	0.067	0.013	5.225	0.608	0.608	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.002	0.010	8.283	0.214	0.214	0.000	0.000	0.000	0.000
6	A	13	ILE	0	-0.001	0.022	7.958	0.169	0.169	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.018	0.012	6.175	0.172	0.172	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.869	0.918	10.278	0.125	0.125	0.000	0.000	0.000	0.000
9	A	16	SER	0	-0.018	-0.015	13.153	0.036	0.036	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.029	0.013	11.299	0.030	0.030	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.021	0.019	14.473	0.030	0.030	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.811	-0.908	16.269	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	20	LEU	0	0.003	0.012	17.130	0.004	0.004	0.000	0.000	0.000	0.000
14	A	21	GLN	0	0.081	0.060	18.660	0.007	0.007	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.771	-0.871	20.424	0.019	0.019	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.008	0.016	22.459	0.001	0.001	0.000	0.000	0.000	0.000
17	A	24	LEU	0	-0.028	-0.013	22.205	0.003	0.003	0.000	0.000	0.000	0.000
18	A	25	ASN	0	-0.001	-0.003	22.739	0.000	0.000	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.055	-0.037	25.890	0.002	0.002	0.000	0.000	0.000	0.000
20	A	27	VAL	0	-0.063	-0.032	28.140	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.052	-0.009	29.390	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.793	-0.921	30.215	0.035	0.035	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.948	0.974	30.074	0.002	0.002	0.000	0.000	0.000	0.000
24	A	31	ASN	0	-0.096	-0.049	31.085	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	32	TRP	0	0.015	0.016	22.001	0.011	0.011	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.801	0.875	22.418	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	34	GLN	0	0.024	0.008	27.468	0.009	0.009	0.000	0.000	0.000	0.000
28	A	35	LEU	0	-0.035	0.000	30.829	0.003	0.003	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.818	0.924	26.307	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.848	0.910	26.393	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.052	0.023	21.385	0.002	0.002	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.057	0.022	22.383	0.012	0.012	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.783	-0.874	24.598	0.107	0.107	0.000	0.000	0.000	0.000
34	A	41	TRP	0	0.010	-0.001	20.448	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.019	-0.021	20.397	0.009	0.009	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.011	0.012	21.527	0.011	0.011	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.002	0.004	23.015	0.001	0.001	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.020	0.001	16.885	0.004	0.004	0.000	0.000	0.000	0.000
39	A	46	THR	0	-0.033	-0.025	20.649	0.015	0.015	0.000	0.000	0.000	0.000
40	A	47	MET	0	-0.049	-0.026	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	48	GLU	-1	-0.838	-0.924	21.342	0.140	0.140	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.006	-0.007	19.626	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.028	-0.013	21.409	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.949	-0.966	24.989	0.099	0.099	0.000	0.000	0.000	0.000
45	A	52	LEU	0	0.012	0.015	19.295	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.048	-0.007	21.583	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.823	-0.900	24.122	0.096	0.096	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.021	0.010	24.479	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	56	TYR	0	0.018	-0.009	20.335	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	57	PRO	0	-0.078	-0.032	26.432	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	58	TRP	0	-0.001	-0.017	26.864	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.782	0.900	28.643	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.050	0.004	30.013	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	61	TRP	0	-0.043	-0.006	32.803	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.901	0.948	35.785	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	63	ASN	0	0.008	0.011	36.181	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.033	-0.025	33.058	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.849	0.905	29.698	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.031	-0.001	31.279	0.001	0.001	0.000	0.000	0.000	0.000
60	A	67	GLN	0	0.005	-0.021	23.919	0.002	0.002	0.000	0.000	0.000	0.000
61	A	68	PRO	0	-0.002	0.004	23.706	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.842	-0.910	25.855	0.060	0.060	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.015	-0.007	21.017	0.009	0.009	0.000	0.000	0.000	0.000
64	A	71	GLN	0	-0.001	-0.011	22.641	0.009	0.009	0.000	0.000	0.000	0.000
65	A	72	ASN	0	-0.049	-0.043	24.169	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	73	VAL	0	0.076	0.043	19.530	0.009	0.009	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.865	0.944	19.238	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	75	ILE	0	-0.016	0.019	20.226	0.005	0.005	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.741	-0.869	21.676	0.150	0.150	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.035	-0.027	15.376	0.026	0.026	0.000	0.000	0.000	0.000
71	A	78	THR	0	-0.050	-0.045	17.151	0.019	0.019	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.881	-0.943	19.189	0.102	0.102	0.000	0.000	0.000	0.000
73	A	80	ILE	0	0.003	0.002	15.709	0.008	0.008	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.031	0.004	13.419	0.017	0.017	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.025	-0.029	16.334	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	83	PHE	0	0.004	0.003	19.399	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	84	SER	0	-0.048	-0.015	14.258	0.005	0.005	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.008	-0.011	13.434	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	86	SER	0	-0.003	-0.012	16.355	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.017	0.006	18.686	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	88	ALA	0	-0.033	-0.021	14.552	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	89	MET	0	-0.077	-0.019	16.433	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	90	GLN	0	-0.084	-0.045	19.467	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	91	VAL	0	0.024	0.013	17.425	0.006	0.006	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.025	-0.001	18.022	0.009	0.009	0.000	0.000	0.000	0.000
86	A	112	LYS	1	0.778	0.868	15.878	-0.456	-0.456	0.000	0.000	0.000	0.000
87	A	113	HIS	0	-0.020	-0.013	17.469	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	114	TRP	0	0.008	0.000	17.306	0.049	0.049	0.000	0.000	0.000	0.000
89	A	115	CYS	0	-0.037	-0.006	15.380	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	116	TYR	0	0.029	0.017	17.430	0.011	0.011	0.000	0.000	0.000	0.000
91	A	117	PHE	0	0.053	0.009	12.751	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	118	ASP	-1	-0.758	-0.834	17.714	0.225	0.225	0.000	0.000	0.000	0.000
93	A	119	GLN	0	0.019	0.002	14.826	0.016	0.016	0.000	0.000	0.000	0.000
94	A	120	PRO	0	0.015	0.011	16.847	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	121	ARG	1	0.908	0.958	19.857	-0.121	-0.121	0.000	0.000	0.000	0.000
96	A	122	ALA	0	0.036	0.029	23.697	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	123	LEU	0	-0.018	-0.012	25.131	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	124	PRO	0	-0.027	-0.018	28.215	0.005	0.005	0.000	0.000	0.000	0.000
99	A	125	ALA	0	0.030	0.019	30.606	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	126	ALA	0	0.000	-0.010	31.481	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	127	GLY	0	0.000	0.001	32.821	0.002	0.002	0.000	0.000	0.000	0.000
102	A	128	GLY	0	-0.017	-0.018	34.834	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	129	ALA	0	-0.007	-0.004	31.312	0.002	0.002	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.790	-0.886	33.343	0.058	0.058	0.000	0.000	0.000	0.000
105	A	131	TYR	0	-0.107	-0.069	35.560	0.001	0.001	0.000	0.000	0.000	0.000
106	A	132	VAL	0	-0.001	0.001	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	ALA	0	-0.034	0.006	33.071	0.006	0.006	0.000	0.000	0.000	0.000
108	A	134	CYS	0	-0.064	-0.033	34.084	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.018	-0.016	34.029	0.005	0.005	0.000	0.000	0.000	0.000
110	A	136	GLU	-1	-0.807	-0.885	30.938	0.119	0.119	0.000	0.000	0.000	0.000
111	A	137	THR	0	-0.065	-0.055	30.342	0.004	0.004	0.000	0.000	0.000	0.000
112	A	138	PRO	0	-0.028	-0.025	30.374	0.005	0.005	0.000	0.000	0.000	0.000
113	A	139	GLY	0	0.022	0.014	26.485	0.006	0.006	0.000	0.000	0.000	0.000
114	A	140	SER	0	-0.014	-0.007	25.251	0.015	0.015	0.000	0.000	0.000	0.000
115	A	141	SER	0	-0.038	-0.015	25.054	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	142	LEU	0	-0.102	-0.031	21.341	0.006	0.006	0.000	0.000	0.000	0.000
117	A	143	SER	0	0.005	-0.007	17.023	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	144	ALA	0	-0.008	-0.010	19.088	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	145	PRO	0	-0.044	-0.025	18.139	0.033	0.033	0.000	0.000	0.000	0.000
120	A	146	VAL	0	0.054	0.042	12.447	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.021	-0.038	14.472	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	148	ALA	0	0.048	-0.003	12.933	0.109	0.109	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.926	-0.953	11.506	0.523	0.523	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.823	-0.871	10.174	0.564	0.564	0.000	0.000	0.000	0.000
125	A	151	CYS	0	-0.126	-0.044	9.052	0.174	0.174	0.000	0.000	0.000	0.000
126	A	152	ASP	-1	-0.860	-0.930	4.685	1.489	1.620	-0.001	-0.006	-0.123	0.000
127	A	153	LEU	0	-0.010	-0.019	5.042	-0.427	-0.427	0.000	0.000	0.000	0.000
128	A	154	ALA	0	-0.007	-0.008	6.498	-0.288	-0.288	0.000	0.000	0.000	0.000
129	A	155	ASP	-1	-0.818	-0.890	8.369	0.826	0.826	0.000	0.000	0.000	0.000
130	A	156	PHE	0	-0.100	-0.058	8.641	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	157	MET	0	-0.011	0.017	9.431	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	158	PHE	0	-0.008	-0.004	11.134	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	159	PHE	0	0.004	0.020	8.846	0.015	0.015	0.000	0.000	0.000	0.000
134	A	160	PRO	0	0.000	-0.006	14.108	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	161	LEU	0	0.005	-0.007	14.414	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	162	SER	0	0.000	0.011	17.611	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.794	-0.875	19.999	0.116	0.116	0.000	0.000	0.000	0.000
138	A	164	THR	0	0.047	0.012	20.565	0.020	0.020	0.000	0.000	0.000	0.000
139	A	165	ASN	0	-0.108	-0.061	21.964	0.016	0.016	0.000	0.000	0.000	0.000
140	A	166	ASN	0	0.031	-0.001	16.914	0.024	0.024	0.000	0.000	0.000	0.000
141	A	167	ALA	0	0.016	0.031	17.294	0.045	0.045	0.000	0.000	0.000	0.000
142	A	168	LEU	0	-0.025	-0.024	18.800	0.021	0.021	0.000	0.000	0.000	0.000
143	A	169	ALA	0	0.028	0.020	18.079	0.011	0.011	0.000	0.000	0.000	0.000
144	A	170	SER	0	0.044	0.010	14.577	0.047	0.047	0.000	0.000	0.000	0.000
145	A	171	PHE	0	0.016	-0.007	15.823	0.049	0.049	0.000	0.000	0.000	0.000
146	A	172	GLN	0	-0.018	-0.022	18.152	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	173	ASN	0	-0.035	-0.014	14.888	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	174	ILE	0	0.021	0.011	13.671	0.026	0.026	0.000	0.000	0.000	0.000
149	A	175	ILE	0	0.027	0.019	15.785	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.742	0.866	17.305	-0.316	-0.316	0.000	0.000	0.000	0.000
151	A	177	LEU	0	0.031	0.012	11.556	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	178	ALA	0	-0.004	0.010	15.569	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	179	SER	0	-0.041	-0.020	17.821	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	180	LEU	0	-0.056	-0.027	17.166	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	181	GLN	0	-0.039	-0.023	17.642	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	182	ARG	1	0.861	0.937	12.138	-0.531	-0.531	0.000	0.000	0.000	0.000
157	A	183	PHE	0	0.003	-0.010	12.337	0.081	0.081	0.000	0.000	0.000	0.000
158	A	184	GLN	0	0.032	0.013	9.224	0.035	0.035	0.000	0.000	0.000	0.000
159	A	185	LEU	0	0.048	0.032	6.879	0.075	0.075	0.000	0.000	0.000	0.000
160	A	186	VAL	0	0.035	0.017	8.999	0.133	0.133	0.000	0.000	0.000	0.000
161	A	187	THR	0	-0.022	-0.022	10.117	0.002	0.002	0.000	0.000	0.000	0.000
162	A	188	SER	0	-0.007	-0.020	5.593	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	189	ALA	0	0.019	0.015	7.614	0.233	0.233	0.000	0.000	0.000	0.000
164	A	190	VAL	0	-0.002	-0.011	9.820	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	191	ILE	0	-0.028	-0.013	8.670	-0.114	-0.114	0.000	0.000	0.000	0.000
166	A	192	ALA	0	0.007	0.005	7.251	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	193	ALA	0	0.000	-0.006	9.224	-0.191	-0.191	0.000	0.000	0.000	0.000
168	A	194	ALA	0	-0.016	-0.002	12.829	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	195	ASP	-1	-0.901	-0.958	10.544	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	196	ASP	-1	-0.810	-0.905	12.521	0.127	0.127	0.000	0.000	0.000	0.000
171	A	197	ILE	0	-0.062	-0.021	13.967	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	198	GLY	0	-0.017	-0.009	16.075	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	199	PHE	0	-0.056	-0.044	15.962	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	200	ASN	0	0.062	0.025	13.993	0.067	0.067	0.000	0.000	0.000	0.000
175	A	201	LEU	0	0.016	0.006	13.779	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	202	VAL	0	0.007	0.005	10.803	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	203	ALA	0	0.033	0.012	14.174	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	204	TYR	0	0.006	-0.015	16.916	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	205	TYR	0	-0.005	-0.015	16.809	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	206	VAL	0	0.014	0.007	17.031	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	207	ALA	0	0.025	0.022	19.748	0.001	0.001	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.937	0.966	22.142	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	209	HIS	0	-0.060	-0.026	21.169	0.001	0.001	0.000	0.000	0.000	0.000
184	A	210	THR	0	0.009	-0.013	23.548	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	211	LEU	0	-0.014	-0.001	25.751	0.004	0.004	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.045	-0.031	26.173	0.003	0.003	0.000	0.000	0.000	0.000
187	A	213	GLY	0	0.040	0.029	27.939	0.003	0.003	0.000	0.000	0.000	0.000
188	A	214	ILE	0	0.023	-0.004	29.689	0.002	0.002	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.885	0.942	31.304	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	216	GLN	0	-0.019	-0.006	30.790	0.000	0.000	0.000	0.000	0.000	0.000
191	A	217	MET	0	0.011	0.042	31.815	0.001	0.001	0.000	0.000	0.000	0.000
192	A	218	LYS	1	0.777	0.869	36.283	0.022	0.022	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.017	-0.010	39.494	0.002	0.002	0.000	0.000	0.000	0.000
194	A	220	TYR	0	0.022	0.020	34.316	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.815	0.891	37.491	0.010	0.010	0.000	0.000	0.000	0.000
196	A	222	ASP	-1	-0.790	-0.851	40.229	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	223	GLY	0	0.007	0.013	41.768	0.000	0.000	0.000	0.000	0.000	0.000
198	A	224	THR	0	-0.070	-0.043	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	225	TYR	0	-0.114	-0.074	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.000	-0.003	38.791	0.003	0.003	0.000	0.000	0.000	0.000
201	A	227	LYS	1	0.838	0.914	34.103	0.011	0.011	0.000	0.000	0.000	0.000
202	A	228	VAL	0	0.033	0.033	33.222	0.002	0.002	0.000	0.000	0.000	0.000
203	A	229	GLN	0	-0.029	-0.011	35.116	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	230	LYS	1	0.868	0.911	36.817	0.034	0.034	0.000	0.000	0.000	0.000
205	A	231	GLY	0	0.006	-0.003	39.059	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	232	VAL	0	0.002	0.020	32.749	0.003	0.003	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.734	-0.854	31.143	0.004	0.004	0.000	0.000	0.000	0.000
208	A	234	ASP	-1	-0.819	-0.920	30.619	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	235	ASN	0	0.008	-0.026	26.703	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	236	GLU	-1	-0.868	-0.914	26.930	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.017	-0.008	28.368	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	238	LEU	0	-0.033	-0.011	24.304	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	239	HIS	0	-0.021	-0.019	23.031	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	240	GLY	0	0.005	0.007	24.097	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	241	CYS	0	-0.104	-0.045	24.400	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	242	ILE	0	-0.025	-0.018	19.411	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	243	SER	0	0.019	0.001	19.581	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	244	PRO	0	-0.111	-0.049	20.699	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	245	PHE	0	-0.041	-0.004	16.229	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	246	SER	0	0.020	-0.007	13.066	0.014	0.014	0.000	0.000	0.000	0.000
221	A	247	LEU	0	0.093	0.025	7.982	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.906	-0.927	8.678	-1.170	-1.170	0.000	0.000	0.000	0.000
223	A	249	ASP	-1	-0.807	-0.866	9.924	-0.432	-0.432	0.000	0.000	0.000	0.000
224	A	250	VAL	0	-0.056	-0.030	12.205	0.016	0.016	0.000	0.000	0.000	0.000
225	A	251	THR	0	-0.039	-0.048	7.667	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.046	0.032	8.428	-0.382	-0.382	0.000	0.000	0.000	0.000
227	A	253	GLU	-1	-0.828	-0.891	8.266	-0.977	-0.977	0.000	0.000	0.000	0.000
228	A	254	GLY	0	-0.003	0.007	10.172	0.174	0.174	0.000	0.000	0.000	0.000
229	A	255	ASN	0	-0.038	-0.028	13.237	0.101	0.101	0.000	0.000	0.000	0.000
230	A	256	TYR	0	0.010	0.011	12.241	0.083	0.083	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.964	0.989	14.381	0.349	0.349	0.000	0.000	0.000	0.000
232	A	258	THR	0	-0.038	-0.035	17.352	0.049	0.049	0.000	0.000	0.000	0.000
233	A	259	LYS	1	0.897	0.944	15.850	0.405	0.405	0.000	0.000	0.000	0.000
234	A	260	TRP	0	-0.021	-0.029	12.650	0.047	0.047	0.000	0.000	0.000	0.000
235	A	261	ASP	-1	-0.753	-0.875	18.763	-0.112	-0.112	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.818	-0.870	21.337	-0.149	-0.149	0.000	0.000	0.000	0.000
237	A	263	ILE	0	-0.011	0.003	18.033	0.020	0.020	0.000	0.000	0.000	0.000
238	A	264	MET	0	-0.035	-0.007	22.142	0.014	0.014	0.000	0.000	0.000	0.000
239	A	265	HIS	0	-0.032	-0.023	24.480	0.014	0.014	0.000	0.000	0.000	0.000
240	A	266	ARG	1	0.827	0.879	23.264	0.158	0.158	0.000	0.000	0.000	0.000
241	A	267	VAL	0	0.023	0.011	24.945	0.010	0.010	0.000	0.000	0.000	0.000
242	A	268	TYR	0	0.018	-0.018	27.629	0.007	0.007	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.829	-0.880	30.078	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	270	ALA	0	-0.033	-0.017	29.711	0.006	0.006	0.000	0.000	0.000	0.000
245	A	271	PHE	0	-0.023	-0.022	29.261	0.007	0.007	0.000	0.000	0.000	0.000
246	A	272	GLY	0	0.001	0.016	33.571	0.003	0.003	0.000	0.000	0.000	0.000
247	A	273	THR	0	-0.034	-0.021	33.045	0.003	0.003	0.000	0.000	0.000	0.000
248	A	274	PRO	0	0.035	0.023	35.173	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	275	LYS	1	0.964	0.976	34.643	0.070	0.070	0.000	0.000	0.000	0.000
250	A	276	GLU	-1	-0.905	-0.969	34.712	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.827	-0.893	35.355	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	278	ARG	1	0.710	0.855	30.617	0.070	0.070	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.022	-0.004	27.942	0.001	0.001	0.000	0.000	0.000	0.000
254	A	280	ASN	0	0.002	-0.014	24.610	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	281	ILE	0	0.012	-0.018	19.128	0.009	0.009	0.000	0.000	0.000	0.000
256	A	282	GLY	0	-0.032	-0.017	22.262	0.000	0.000	0.000	0.000	0.000	0.000
257	A	283	HIS	0	-0.056	-0.019	23.896	0.013	0.013	0.000	0.000	0.000	0.000
258	A	284	TRP	0	0.008	0.001	21.985	0.017	0.017	0.000	0.000	0.000	0.000
259	A	285	LEU	0	-0.065	-0.017	17.170	0.003	0.003	0.000	0.000	0.000	0.000
260	A	286	LYS	1	0.854	0.935	19.466	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)