FMO DATABASE

FMODB ID: QYL1Y

Calculation Name: 4EGJ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EGJ

Chain ID: D

ChEMBL ID:

UniProt ID: Q13TZ4

Base Structure: X-ray

Registration Date: 2023-06-22

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2921999.710188
FMO2-HF: Nuclear repulsion	2830712.984484
FMO2-HF: Total energy	-91286.725704
FMO2-MP2: Total energy	-91556.285697

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(D:3:SER)

Summations of interaction energy for fragment #1(D:3: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.
-0.287	1.098	-0.012	-0.58	-0.794	0.001

Interaction energy analysis for fragmet #1(D:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	D	5	ASP	-1	-0.881	-0.947	3.902	0.394	1.698	-0.011	-0.567	-0.726	0.001
4	D	6	PRO	0	0.073	0.025	6.255	-0.020	-0.020	0.000	0.000	0.000	0.000
5	D	7	LYS	1	0.968	0.992	8.713	-0.218	-0.218	0.000	0.000	0.000	0.000
6	D	8	GLN	0	-0.050	-0.035	8.974	-0.035	-0.035	0.000	0.000	0.000	0.000
7	D	9	PHE	0	-0.006	0.003	6.374	-0.047	-0.047	0.000	0.000	0.000	0.000
8	D	10	GLY	0	0.003	0.022	11.758	-0.042	-0.042	0.000	0.000	0.000	0.000
9	D	11	LYS	1	0.873	0.942	14.614	-0.076	-0.076	0.000	0.000	0.000	0.000
10	D	12	VAL	0	-0.020	-0.018	12.935	-0.015	-0.015	0.000	0.000	0.000	0.000
11	D	13	ALA	0	0.022	0.014	16.441	-0.002	-0.002	0.000	0.000	0.000	0.000
12	D	14	VAL	0	-0.014	-0.020	16.377	0.003	0.003	0.000	0.000	0.000	0.000
13	D	15	LEU	0	-0.018	-0.008	18.891	-0.006	-0.006	0.000	0.000	0.000	0.000
14	D	16	LEU	0	-0.048	-0.011	21.721	-0.004	-0.004	0.000	0.000	0.000	0.000
15	D	17	GLY	0	0.046	0.016	23.833	0.001	0.001	0.000	0.000	0.000	0.000
16	D	18	GLY	0	0.009	0.005	27.452	-0.004	-0.004	0.000	0.000	0.000	0.000
17	D	19	ASN	0	0.000	-0.022	29.578	0.001	0.001	0.000	0.000	0.000	0.000
18	D	20	SER	0	-0.041	-0.015	29.781	-0.001	-0.001	0.000	0.000	0.000	0.000
19	D	21	ALA	0	0.024	0.009	32.775	0.001	0.001	0.000	0.000	0.000	0.000
20	D	22	GLU	-1	-0.899	-0.956	28.838	0.006	0.006	0.000	0.000	0.000	0.000
21	D	23	ARG	1	0.825	0.920	28.755	-0.028	-0.028	0.000	0.000	0.000	0.000
22	D	24	GLU	-1	-0.895	-0.961	28.433	0.020	0.020	0.000	0.000	0.000	0.000
23	D	25	VAL	0	-0.025	-0.021	25.104	0.002	0.002	0.000	0.000	0.000	0.000
24	D	26	SER	0	0.020	-0.003	23.997	0.002	0.002	0.000	0.000	0.000	0.000
25	D	27	LEU	0	0.036	0.022	23.624	0.006	0.006	0.000	0.000	0.000	0.000
26	D	28	ASN	0	-0.107	-0.051	23.621	0.009	0.009	0.000	0.000	0.000	0.000
27	D	29	SER	0	0.006	-0.023	20.213	0.001	0.001	0.000	0.000	0.000	0.000
28	D	30	GLY	0	0.054	0.010	19.217	0.007	0.007	0.000	0.000	0.000	0.000
29	D	31	ARG	1	0.960	0.981	19.254	-0.023	-0.023	0.000	0.000	0.000	0.000
30	D	32	LEU	0	-0.013	-0.004	17.716	0.015	0.015	0.000	0.000	0.000	0.000
31	D	33	VAL	0	0.012	0.013	14.266	0.019	0.019	0.000	0.000	0.000	0.000
32	D	34	LEU	0	-0.024	-0.003	14.368	0.039	0.039	0.000	0.000	0.000	0.000
33	D	35	GLN	0	-0.016	-0.013	15.453	0.030	0.030	0.000	0.000	0.000	0.000
34	D	36	GLY	0	0.067	0.041	12.595	0.027	0.027	0.000	0.000	0.000	0.000
35	D	37	LEU	0	-0.004	-0.018	10.157	0.107	0.107	0.000	0.000	0.000	0.000
36	D	38	ARG	1	0.900	0.949	11.240	-0.090	-0.090	0.000	0.000	0.000	0.000
37	D	39	ASP	-1	-0.928	-0.953	12.278	0.256	0.256	0.000	0.000	0.000	0.000
38	D	40	ALA	0	-0.090	-0.037	7.202	0.100	0.100	0.000	0.000	0.000	0.000
39	D	41	GLY	0	-0.018	-0.011	8.358	0.268	0.268	0.000	0.000	0.000	0.000
40	D	42	ILE	0	-0.043	-0.022	7.564	-0.078	-0.078	0.000	0.000	0.000	0.000
41	D	43	ASP	-1	-0.875	-0.918	11.633	0.120	0.120	0.000	0.000	0.000	0.000
42	D	44	ALA	0	-0.019	-0.007	14.243	-0.027	-0.027	0.000	0.000	0.000	0.000
43	D	45	HIS	0	-0.053	-0.056	16.167	-0.019	-0.019	0.000	0.000	0.000	0.000
44	D	46	PRO	0	-0.027	0.006	19.815	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	47	PHE	0	0.013	-0.015	21.957	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	48	ASP	-1	-0.677	-0.835	24.287	0.036	0.036	0.000	0.000	0.000	0.000
47	D	49	PRO	0	-0.033	-0.030	25.969	-0.001	-0.001	0.000	0.000	0.000	0.000
48	D	50	ALA	0	-0.064	-0.017	28.936	-0.003	-0.003	0.000	0.000	0.000	0.000
49	D	51	GLU	-1	-0.955	-0.970	30.885	0.036	0.036	0.000	0.000	0.000	0.000
50	D	52	ARG	1	0.804	0.889	26.922	-0.058	-0.058	0.000	0.000	0.000	0.000
51	D	53	PRO	0	0.024	0.021	30.920	-0.001	-0.001	0.000	0.000	0.000	0.000
52	D	54	LEU	0	0.076	0.016	26.515	0.003	0.003	0.000	0.000	0.000	0.000
53	D	55	ALA	0	-0.009	-0.001	28.351	0.004	0.004	0.000	0.000	0.000	0.000
54	D	56	ALA	0	0.043	0.016	29.051	0.002	0.002	0.000	0.000	0.000	0.000
55	D	57	LEU	0	-0.025	-0.002	22.646	0.005	0.005	0.000	0.000	0.000	0.000
56	D	58	LYS	1	0.945	0.972	24.920	-0.057	-0.057	0.000	0.000	0.000	0.000
57	D	59	GLU	-1	-0.972	-0.976	26.791	0.050	0.050	0.000	0.000	0.000	0.000
58	D	60	GLU	-1	-0.825	-0.894	25.513	0.069	0.069	0.000	0.000	0.000	0.000
59	D	61	GLY	0	-0.017	0.000	23.704	0.007	0.007	0.000	0.000	0.000	0.000
60	D	62	PHE	0	-0.032	-0.007	19.629	0.011	0.011	0.000	0.000	0.000	0.000
61	D	63	VAL	0	-0.034	-0.017	16.630	-0.009	-0.009	0.000	0.000	0.000	0.000
62	D	64	ARG	1	0.820	0.902	13.023	-0.189	-0.189	0.000	0.000	0.000	0.000
63	D	65	ALA	0	0.018	0.001	17.691	0.005	0.005	0.000	0.000	0.000	0.000
64	D	66	PHE	0	0.012	0.002	12.330	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	67	ASN	0	-0.013	-0.023	16.425	0.002	0.002	0.000	0.000	0.000	0.000
66	D	68	ALA	0	-0.014	0.003	18.849	-0.010	-0.010	0.000	0.000	0.000	0.000
67	D	69	LEU	0	-0.030	0.023	20.477	-0.003	-0.003	0.000	0.000	0.000	0.000
68	D	70	HIS	0	0.016	0.015	21.657	-0.002	-0.002	0.000	0.000	0.000	0.000
69	D	71	GLY	0	0.114	0.068	26.148	0.002	0.002	0.000	0.000	0.000	0.000
70	D	72	GLY	0	-0.031	-0.029	29.204	0.003	0.003	0.000	0.000	0.000	0.000
71	D	73	TYR	0	0.006	-0.020	28.661	0.000	0.000	0.000	0.000	0.000	0.000
72	D	74	GLY	0	0.013	0.004	26.515	0.003	0.003	0.000	0.000	0.000	0.000
73	D	75	GLU	-1	-0.826	-0.900	25.163	0.003	0.003	0.000	0.000	0.000	0.000
74	D	76	ASN	0	0.038	0.013	26.811	0.000	0.000	0.000	0.000	0.000	0.000
75	D	77	GLY	0	0.053	0.024	27.738	-0.001	-0.001	0.000	0.000	0.000	0.000
76	D	78	GLN	0	-0.058	-0.021	28.748	0.004	0.004	0.000	0.000	0.000	0.000
77	D	79	ILE	0	0.014	0.007	25.121	0.002	0.002	0.000	0.000	0.000	0.000
78	D	80	GLN	0	-0.006	0.004	23.497	0.004	0.004	0.000	0.000	0.000	0.000
79	D	81	GLY	0	0.061	0.032	25.863	0.003	0.003	0.000	0.000	0.000	0.000
80	D	82	ALA	0	-0.043	-0.030	28.954	0.002	0.002	0.000	0.000	0.000	0.000
81	D	83	LEU	0	-0.018	-0.009	22.366	0.002	0.002	0.000	0.000	0.000	0.000
82	D	84	ASP	-1	-0.815	-0.891	25.006	0.048	0.048	0.000	0.000	0.000	0.000
83	D	85	PHE	0	-0.087	-0.044	26.451	0.001	0.001	0.000	0.000	0.000	0.000
84	D	86	TYR	0	-0.050	-0.019	26.446	0.000	0.000	0.000	0.000	0.000	0.000
85	D	87	GLY	0	-0.027	-0.012	24.870	0.004	0.004	0.000	0.000	0.000	0.000
86	D	88	ILE	0	-0.053	-0.013	20.688	0.007	0.007	0.000	0.000	0.000	0.000
87	D	89	ARG	1	0.911	0.958	16.432	-0.118	-0.118	0.000	0.000	0.000	0.000
88	D	90	TYR	0	-0.034	-0.047	17.906	0.007	0.007	0.000	0.000	0.000	0.000
89	D	91	THR	0	0.013	0.016	13.905	0.004	0.004	0.000	0.000	0.000	0.000
90	D	92	GLY	0	-0.011	-0.004	16.374	-0.004	-0.004	0.000	0.000	0.000	0.000
91	D	93	SER	0	0.010	0.022	18.277	0.005	0.005	0.000	0.000	0.000	0.000
92	D	94	GLY	0	0.116	0.063	21.356	0.004	0.004	0.000	0.000	0.000	0.000
93	D	95	VAL	0	0.027	0.020	23.912	-0.005	-0.005	0.000	0.000	0.000	0.000
94	D	96	LEU	0	-0.004	0.004	27.587	-0.002	-0.002	0.000	0.000	0.000	0.000
95	D	97	GLY	0	0.033	0.022	25.037	-0.002	-0.002	0.000	0.000	0.000	0.000
96	D	98	SER	0	-0.041	-0.042	24.994	-0.004	-0.004	0.000	0.000	0.000	0.000
97	D	99	ALA	0	-0.010	-0.005	26.635	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	100	LEU	0	-0.066	-0.034	29.338	-0.001	-0.001	0.000	0.000	0.000	0.000
99	D	101	GLY	0	0.021	0.007	27.418	-0.002	-0.002	0.000	0.000	0.000	0.000
100	D	102	LEU	0	0.001	0.015	28.430	-0.002	-0.002	0.000	0.000	0.000	0.000
101	D	103	ASP	-1	-0.863	-0.909	30.843	0.003	0.003	0.000	0.000	0.000	0.000
102	D	104	LYS	1	0.946	0.964	33.445	0.010	0.010	0.000	0.000	0.000	0.000
103	D	105	PHE	0	-0.008	-0.003	34.434	-0.001	-0.001	0.000	0.000	0.000	0.000
104	D	106	ARG	1	0.889	0.905	35.419	-0.005	-0.005	0.000	0.000	0.000	0.000
105	D	107	THR	0	0.010	0.025	30.149	0.000	0.000	0.000	0.000	0.000	0.000
106	D	108	LYS	1	0.779	0.869	32.809	0.008	0.008	0.000	0.000	0.000	0.000
107	D	109	LEU	0	-0.028	-0.005	35.102	0.000	0.000	0.000	0.000	0.000	0.000
108	D	110	VAL	0	0.007	0.009	31.452	0.000	0.000	0.000	0.000	0.000	0.000
109	D	111	TRP	0	-0.030	-0.035	27.778	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	112	GLN	0	-0.002	-0.011	33.165	0.000	0.000	0.000	0.000	0.000	0.000
111	D	113	GLN	0	-0.035	-0.012	36.484	0.000	0.000	0.000	0.000	0.000	0.000
112	D	114	LEU	0	-0.039	-0.005	30.677	0.001	0.001	0.000	0.000	0.000	0.000
113	D	115	GLY	0	-0.027	-0.015	32.698	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	116	ILE	0	-0.048	-0.003	28.257	-0.002	-0.002	0.000	0.000	0.000	0.000
115	D	117	PRO	0	0.012	0.023	31.093	0.001	0.001	0.000	0.000	0.000	0.000
116	D	118	THR	0	0.020	-0.026	32.681	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	119	PRO	0	-0.013	0.007	34.855	0.001	0.001	0.000	0.000	0.000	0.000
118	D	120	PRO	0	0.040	0.018	38.050	0.001	0.001	0.000	0.000	0.000	0.000
119	D	121	PHE	0	-0.063	-0.042	39.444	0.000	0.000	0.000	0.000	0.000	0.000
120	D	122	GLU	-1	-0.855	-0.896	42.736	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	123	ALA	0	-0.038	-0.024	44.603	0.000	0.000	0.000	0.000	0.000	0.000
122	D	142	GLY	0	0.051	0.022	48.589	0.000	0.000	0.000	0.000	0.000	0.000
123	D	143	LEU	0	-0.057	-0.021	48.060	0.000	0.000	0.000	0.000	0.000	0.000
124	D	144	PRO	0	0.004	-0.005	44.577	0.000	0.000	0.000	0.000	0.000	0.000
125	D	145	LEU	0	0.002	-0.008	44.247	0.000	0.000	0.000	0.000	0.000	0.000
126	D	146	PHE	0	0.001	0.000	39.342	0.000	0.000	0.000	0.000	0.000	0.000
127	D	147	VAL	0	0.013	0.014	42.389	0.000	0.000	0.000	0.000	0.000	0.000
128	D	148	LYS	1	0.882	0.935	35.903	0.011	0.011	0.000	0.000	0.000	0.000
129	D	181	VAL	0	-0.029	-0.026	43.648	0.000	0.000	0.000	0.000	0.000	0.000
130	D	182	VAL	0	0.002	-0.003	39.186	0.000	0.000	0.000	0.000	0.000	0.000
131	D	183	VAL	0	0.025	0.023	42.346	0.000	0.000	0.000	0.000	0.000	0.000
132	D	184	GLU	-1	-0.787	-0.881	36.940	-0.011	-0.011	0.000	0.000	0.000	0.000
133	D	185	LYS	1	0.891	0.956	41.694	0.010	0.010	0.000	0.000	0.000	0.000
134	D	186	SER	0	-0.054	-0.039	40.212	-0.001	-0.001	0.000	0.000	0.000	0.000
135	D	187	ILE	0	-0.011	0.000	36.352	0.001	0.001	0.000	0.000	0.000	0.000
136	D	188	GLU	-1	-0.841	-0.921	38.788	-0.014	-0.014	0.000	0.000	0.000	0.000
137	D	189	GLY	0	0.010	-0.013	40.002	0.000	0.000	0.000	0.000	0.000	0.000
138	D	190	GLY	0	0.065	0.049	35.954	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	191	GLY	0	-0.090	-0.048	33.443	-0.003	-0.003	0.000	0.000	0.000	0.000
140	D	192	GLU	-1	-0.890	-0.952	30.200	-0.023	-0.023	0.000	0.000	0.000	0.000
141	D	193	TYR	0	-0.058	-0.049	26.579	-0.004	-0.004	0.000	0.000	0.000	0.000
142	D	194	THR	0	-0.021	-0.031	22.654	0.001	0.001	0.000	0.000	0.000	0.000
143	D	195	ALA	0	0.038	0.028	20.565	-0.007	-0.007	0.000	0.000	0.000	0.000
144	D	196	CYS	0	-0.032	-0.018	17.088	0.011	0.011	0.000	0.000	0.000	0.000
145	D	197	ILE	0	0.009	0.012	16.147	-0.016	-0.016	0.000	0.000	0.000	0.000
146	D	198	ALA	0	0.056	0.009	11.557	0.014	0.014	0.000	0.000	0.000	0.000
147	D	199	GLY	0	0.011	0.012	10.721	-0.061	-0.061	0.000	0.000	0.000	0.000
148	D	200	ASN	0	-0.052	-0.039	10.156	0.028	0.028	0.000	0.000	0.000	0.000
149	D	201	LEU	0	-0.040	-0.009	6.703	-0.030	-0.030	0.000	0.000	0.000	0.000
150	D	202	ASP	-1	-0.862	-0.920	10.526	-0.090	-0.090	0.000	0.000	0.000	0.000
151	D	203	LEU	0	-0.017	-0.009	12.387	-0.017	-0.017	0.000	0.000	0.000	0.000
152	D	204	PRO	0	-0.027	-0.006	15.402	0.023	0.023	0.000	0.000	0.000	0.000
153	D	205	VAL	0	-0.019	-0.018	18.951	0.003	0.003	0.000	0.000	0.000	0.000
154	D	206	ILE	0	-0.046	-0.018	20.627	0.000	0.000	0.000	0.000	0.000	0.000
155	D	207	ARG	1	0.960	0.985	23.925	0.038	0.038	0.000	0.000	0.000	0.000
156	D	208	ILE	0	-0.020	-0.013	26.418	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	209	VAL	0	-0.009	-0.006	29.398	0.002	0.002	0.000	0.000	0.000	0.000
158	D	210	PRO	0	0.032	0.007	32.838	0.001	0.001	0.000	0.000	0.000	0.000
159	D	211	ALA	0	0.004	0.011	34.965	0.001	0.001	0.000	0.000	0.000	0.000
160	D	226	THR	0	0.019	0.010	30.942	0.001	0.001	0.000	0.000	0.000	0.000
161	D	227	GLN	0	-0.065	-0.029	30.311	0.001	0.001	0.000	0.000	0.000	0.000
162	D	228	TYR	0	0.022	0.016	24.408	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	229	LEU	0	-0.005	-0.012	26.603	-0.002	-0.002	0.000	0.000	0.000	0.000
164	D	230	ILE	0	0.035	0.035	20.197	-0.002	-0.002	0.000	0.000	0.000	0.000
165	D	231	PRO	0	0.038	-0.005	24.167	0.000	0.000	0.000	0.000	0.000	0.000
166	D	232	CYS	0	-0.038	-0.003	24.546	0.008	0.008	0.000	0.000	0.000	0.000
167	D	233	GLY	0	-0.015	-0.009	26.647	0.005	0.005	0.000	0.000	0.000	0.000
168	D	234	LEU	0	0.023	0.018	26.923	0.004	0.004	0.000	0.000	0.000	0.000
169	D	235	THR	0	0.024	0.007	27.537	-0.004	-0.004	0.000	0.000	0.000	0.000
170	D	236	ALA	0	0.053	0.020	23.574	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	237	ASP	-1	-0.886	-0.941	24.266	-0.048	-0.048	0.000	0.000	0.000	0.000
172	D	238	GLU	-1	-0.867	-0.944	26.265	-0.033	-0.033	0.000	0.000	0.000	0.000
173	D	239	GLU	-1	-0.868	-0.929	21.446	-0.088	-0.088	0.000	0.000	0.000	0.000
174	D	240	ALA	0	0.019	0.004	21.593	-0.003	-0.003	0.000	0.000	0.000	0.000
175	D	241	ARG	1	0.890	0.934	22.604	0.031	0.031	0.000	0.000	0.000	0.000
176	D	242	LEU	0	-0.010	-0.008	25.186	0.003	0.003	0.000	0.000	0.000	0.000
177	D	243	LYS	1	0.866	0.937	17.595	0.124	0.124	0.000	0.000	0.000	0.000
178	D	244	VAL	0	-0.022	0.003	20.976	0.001	0.001	0.000	0.000	0.000	0.000
179	D	245	LEU	0	-0.045	-0.017	22.215	0.006	0.006	0.000	0.000	0.000	0.000
180	D	246	ALA	0	0.029	0.003	22.441	0.004	0.004	0.000	0.000	0.000	0.000
181	D	247	ARG	1	0.824	0.921	15.069	0.053	0.053	0.000	0.000	0.000	0.000
182	D	248	ARG	1	0.970	0.988	21.302	0.014	0.014	0.000	0.000	0.000	0.000
183	D	249	ALA	0	0.015	0.009	24.281	0.005	0.005	0.000	0.000	0.000	0.000
184	D	250	PHE	0	0.016	0.007	19.092	0.003	0.003	0.000	0.000	0.000	0.000
185	D	251	ASP	-1	-0.816	-0.915	20.348	-0.011	-0.011	0.000	0.000	0.000	0.000
186	D	252	VAL	0	-0.114	-0.056	23.215	0.006	0.006	0.000	0.000	0.000	0.000
187	D	253	LEU	0	-0.037	-0.012	26.328	0.003	0.003	0.000	0.000	0.000	0.000
188	D	254	GLY	0	0.003	-0.001	25.270	0.002	0.002	0.000	0.000	0.000	0.000
189	D	255	CYS	0	-0.072	-0.015	22.226	0.004	0.004	0.000	0.000	0.000	0.000
190	D	256	THR	0	0.048	0.013	18.111	0.000	0.000	0.000	0.000	0.000	0.000
191	D	257	ASP	-1	-0.888	-0.937	14.544	0.022	0.022	0.000	0.000	0.000	0.000
192	D	258	TRP	0	-0.018	-0.049	14.428	-0.040	-0.040	0.000	0.000	0.000	0.000
193	D	259	GLY	0	0.058	0.028	16.401	0.017	0.017	0.000	0.000	0.000	0.000
194	D	260	ARG	1	0.845	0.937	18.798	0.023	0.023	0.000	0.000	0.000	0.000
195	D	261	ALA	0	0.024	0.014	21.521	0.009	0.009	0.000	0.000	0.000	0.000
196	D	262	ASP	-1	-0.802	-0.879	24.310	-0.038	-0.038	0.000	0.000	0.000	0.000
197	D	263	PHE	0	-0.017	-0.029	24.955	0.003	0.003	0.000	0.000	0.000	0.000
198	D	264	MET	0	-0.006	0.018	29.674	-0.002	-0.002	0.000	0.000	0.000	0.000
199	D	265	LEU	0	-0.012	0.006	30.260	-0.001	-0.001	0.000	0.000	0.000	0.000
200	D	266	ASP	-1	-0.787	-0.885	33.827	-0.018	-0.018	0.000	0.000	0.000	0.000
201	D	267	ALA	0	-0.039	-0.033	36.881	-0.002	-0.002	0.000	0.000	0.000	0.000
202	D	268	ASP	-1	-0.930	-0.946	38.655	-0.018	-0.018	0.000	0.000	0.000	0.000
203	D	269	GLY	0	-0.044	-0.021	34.382	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	270	ASN	0	-0.075	-0.048	33.285	-0.002	-0.002	0.000	0.000	0.000	0.000
205	D	271	PRO	0	-0.025	-0.018	30.458	0.000	0.000	0.000	0.000	0.000	0.000
206	D	272	TYR	0	-0.050	-0.033	32.412	0.003	0.003	0.000	0.000	0.000	0.000
207	D	273	PHE	0	0.014	0.006	25.806	-0.001	-0.001	0.000	0.000	0.000	0.000
208	D	274	LEU	0	-0.048	-0.007	30.287	0.003	0.003	0.000	0.000	0.000	0.000
209	D	275	GLU	-1	-0.949	-1.002	28.790	-0.009	-0.009	0.000	0.000	0.000	0.000
210	D	276	VAL	0	0.014	0.012	24.547	-0.004	-0.004	0.000	0.000	0.000	0.000
211	D	277	ASN	0	0.040	0.029	23.726	0.004	0.004	0.000	0.000	0.000	0.000
212	D	278	THR	0	0.028	-0.003	21.903	-0.007	-0.007	0.000	0.000	0.000	0.000
213	D	279	ALA	0	0.023	0.022	21.240	0.004	0.004	0.000	0.000	0.000	0.000
214	D	280	PRO	0	-0.005	0.011	18.459	0.000	0.000	0.000	0.000	0.000	0.000
215	D	281	GLY	0	-0.012	0.006	20.366	0.005	0.005	0.000	0.000	0.000	0.000
216	D	282	MET	0	-0.008	-0.020	14.128	-0.020	-0.020	0.000	0.000	0.000	0.000
217	D	283	THR	0	0.032	0.035	18.864	0.007	0.007	0.000	0.000	0.000	0.000
218	D	284	ASP	-1	-0.762	-0.896	19.535	-0.018	-0.018	0.000	0.000	0.000	0.000
219	D	285	HIS	0	-0.064	-0.024	21.045	-0.009	-0.009	0.000	0.000	0.000	0.000
220	D	286	SER	0	-0.059	-0.017	20.543	0.001	0.001	0.000	0.000	0.000	0.000
221	D	287	LEU	0	0.019	-0.001	20.834	-0.008	-0.008	0.000	0.000	0.000	0.000
222	D	288	PRO	0	0.065	0.030	16.252	-0.011	-0.011	0.000	0.000	0.000	0.000
223	D	289	PRO	0	0.017	0.008	15.678	-0.028	-0.028	0.000	0.000	0.000	0.000
224	D	290	LYS	1	0.848	0.938	16.648	0.044	0.044	0.000	0.000	0.000	0.000
225	D	291	ALA	0	0.043	0.006	16.772	-0.006	-0.006	0.000	0.000	0.000	0.000
226	D	292	ALA	0	-0.004	0.000	12.243	-0.014	-0.014	0.000	0.000	0.000	0.000
227	D	293	ARG	1	0.867	0.915	13.947	0.039	0.039	0.000	0.000	0.000	0.000
228	D	294	ALA	0	-0.053	-0.013	15.634	-0.004	-0.004	0.000	0.000	0.000	0.000
229	D	295	VAL	0	-0.026	-0.010	12.956	0.015	0.015	0.000	0.000	0.000	0.000
230	D	296	GLY	0	-0.028	-0.012	13.156	-0.039	-0.039	0.000	0.000	0.000	0.000
231	D	297	ILE	0	0.015	0.027	8.717	-0.057	-0.057	0.000	0.000	0.000	0.000
232	D	298	SER	0	-0.029	-0.020	8.695	0.149	0.149	0.000	0.000	0.000	0.000
233	D	299	TYR	0	-0.015	-0.051	10.592	-0.044	-0.044	0.000	0.000	0.000	0.000
234	D	300	GLN	0	0.048	0.015	7.315	-0.205	-0.205	0.000	0.000	0.000	0.000
235	D	301	GLU	-1	-0.879	-0.941	5.053	-0.522	-0.522	0.000	0.000	0.000	0.000
236	D	302	LEU	0	0.006	0.013	6.997	-0.221	-0.221	0.000	0.000	0.000	0.000
237	D	303	VAL	0	-0.013	-0.010	9.727	0.000	0.000	0.000	0.000	0.000	0.000
238	D	304	VAL	0	0.040	0.019	4.102	-0.061	0.020	-0.001	-0.013	-0.068	0.000
239	D	305	ALA	0	-0.025	-0.013	5.949	0.039	0.039	0.000	0.000	0.000	0.000
240	D	306	VAL	0	-0.008	-0.008	6.922	0.148	0.148	0.000	0.000	0.000	0.000
241	D	307	LEU	0	0.025	0.011	9.486	0.038	0.038	0.000	0.000	0.000	0.000
242	D	308	ALA	0	-0.021	0.012	6.541	0.047	0.047	0.000	0.000	0.000	0.000
243	D	309	LEU	0	-0.023	-0.009	8.678	0.049	0.049	0.000	0.000	0.000	0.000
244	D	310	THR	0	-0.011	-0.016	11.312	0.012	0.012	0.000	0.000	0.000	0.000
245	D	311	LEU	0	-0.043	-0.029	8.772	-0.010	-0.010	0.000	0.000	0.000	0.000
246	D	312	LYS	1	0.833	0.934	11.991	-0.066	-0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:SER)