FMO DATABASE

FMODB ID: 8999Y

Calculation Name: 4F67-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F67

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZRP2

Base Structure: X-ray

Registration Date: 2023-09-21

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3934187.406316
FMO2-HF: Nuclear repulsion	3825053.54713
FMO2-HF: Total energy	-109133.859186
FMO2-MP2: Total energy	-109453.51467

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:-9:GLY)

Summations of interaction energy for fragment #1(A:-9:GLY)

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.
-2.256	0.516	-0.007	-1.222	-1.543	-0.002

Interaction energy analysis for fragmet #1(A:-9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.010

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	-7	HIS	0	-0.029	0.004	3.705	-1.130	1.188	-0.012	-1.047	-1.259	-0.003
4	A	-6	HIS	0	-0.020	-0.010	3.934	-1.211	-0.757	0.005	-0.175	-0.284	0.001
5	A	-5	HIS	0	0.016	0.011	6.591	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	-4	HIS	0	0.021	0.002	7.225	0.183	0.183	0.000	0.000	0.000	0.000
7	A	-3	HIS	0	-0.076	-0.032	9.173	-0.137	-0.137	0.000	0.000	0.000	0.000
8	A	-2	SER	0	0.039	0.025	11.837	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	-1	HIS	0	0.041	0.030	12.719	0.039	0.039	0.000	0.000	0.000	0.000
10	A	0	MET	0	-0.054	-0.018	15.288	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	1	VAL	0	0.037	-0.001	17.048	0.014	0.014	0.000	0.000	0.000	0.000
12	A	2	LYS	1	0.740	0.870	19.559	0.019	0.019	0.000	0.000	0.000	0.000
13	A	3	ASP	-1	-0.889	-0.944	14.405	0.031	0.031	0.000	0.000	0.000	0.000
14	A	4	ILE	0	-0.060	-0.028	14.952	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	5	ILE	0	-0.002	0.012	13.651	0.005	0.005	0.000	0.000	0.000	0.000
16	A	6	ILE	0	-0.024	-0.021	17.647	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	7	ALA	0	0.009	0.019	19.463	0.004	0.004	0.000	0.000	0.000	0.000
18	A	8	SER	0	-0.030	-0.031	21.396	0.011	0.011	0.000	0.000	0.000	0.000
19	A	9	PHE	0	0.020	0.007	23.587	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	10	TYR	0	-0.055	-0.070	25.866	0.004	0.004	0.000	0.000	0.000	0.000
21	A	11	LYS	1	0.841	0.901	27.337	0.123	0.123	0.000	0.000	0.000	0.000
22	A	12	PHE	0	0.010	0.014	29.642	0.000	0.000	0.000	0.000	0.000	0.000
23	A	13	ILE	0	0.006	-0.016	29.137	0.000	0.000	0.000	0.000	0.000	0.000
24	A	14	PRO	0	0.007	0.004	32.640	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	15	LEU	0	-0.015	0.008	28.791	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	16	ASN	0	0.022	-0.004	32.441	0.000	0.000	0.000	0.000	0.000	0.000
27	A	17	ASP	-1	-0.825	-0.877	29.578	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	18	PHE	0	0.083	0.042	30.230	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	19	ARG	1	0.898	0.937	30.101	0.063	0.063	0.000	0.000	0.000	0.000
30	A	20	SER	0	-0.077	-0.043	29.726	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	21	LEU	0	0.071	0.034	25.606	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	22	ARG	1	0.768	0.861	25.116	0.082	0.082	0.000	0.000	0.000	0.000
33	A	23	GLU	-1	-0.754	-0.858	25.201	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	24	PRO	0	0.011	0.026	22.123	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	25	ILE	0	0.042	0.028	20.666	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	26	LEU	0	-0.026	-0.020	20.445	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	27	THR	0	-0.052	-0.041	19.565	0.005	0.005	0.000	0.000	0.000	0.000
38	A	28	LYS	1	0.872	0.924	14.751	0.297	0.297	0.000	0.000	0.000	0.000
39	A	29	MET	0	-0.061	-0.021	16.285	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	30	HIS	0	-0.020	-0.016	17.699	0.001	0.001	0.000	0.000	0.000	0.000
41	A	31	GLU	-1	-0.855	-0.906	14.487	-0.276	-0.276	0.000	0.000	0.000	0.000
42	A	32	ILE	0	-0.021	0.001	11.670	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	33	GLY	0	0.024	0.025	13.338	0.009	0.009	0.000	0.000	0.000	0.000
44	A	34	ILE	0	-0.056	-0.009	14.550	0.024	0.024	0.000	0.000	0.000	0.000
45	A	35	LYS	1	0.829	0.914	17.622	0.073	0.073	0.000	0.000	0.000	0.000
46	A	36	GLY	0	0.085	0.016	21.178	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	37	THR	0	-0.118	-0.065	23.763	0.008	0.008	0.000	0.000	0.000	0.000
48	A	38	ILE	0	0.034	0.027	21.676	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	39	ILE	0	-0.053	-0.032	26.301	0.006	0.006	0.000	0.000	0.000	0.000
50	A	40	LEU	0	0.035	0.014	26.571	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	41	ALA	0	0.013	-0.009	30.373	0.007	0.007	0.000	0.000	0.000	0.000
52	A	42	HIS	0	0.030	0.006	32.975	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	43	GLU	-1	-0.746	-0.858	34.877	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	44	GLY	0	0.052	0.043	31.274	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	45	VAL	0	-0.038	-0.022	25.786	0.000	0.000	0.000	0.000	0.000	0.000
56	A	46	ASN	0	0.022	-0.005	28.271	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	47	GLY	0	0.008	0.010	25.686	0.000	0.000	0.000	0.000	0.000	0.000
58	A	48	GLY	0	-0.023	-0.009	24.403	0.002	0.002	0.000	0.000	0.000	0.000
59	A	49	PHE	0	-0.025	-0.023	17.609	0.007	0.007	0.000	0.000	0.000	0.000
60	A	50	ALA	0	0.012	0.009	18.757	0.000	0.000	0.000	0.000	0.000	0.000
61	A	51	GLY	0	0.048	0.019	15.147	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	52	ASN	0	0.054	0.031	9.252	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	53	ARG	1	0.872	0.874	9.568	0.229	0.229	0.000	0.000	0.000	0.000
64	A	54	GLU	-1	-0.857	-0.922	5.412	0.158	0.158	0.000	0.000	0.000	0.000
65	A	55	GLN	0	-0.014	-0.011	8.023	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	56	MET	0	-0.041	-0.010	11.063	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	57	ASN	0	-0.027	-0.017	7.592	0.173	0.173	0.000	0.000	0.000	0.000
68	A	58	VAL	0	0.017	0.014	7.910	0.042	0.042	0.000	0.000	0.000	0.000
69	A	59	PHE	0	0.021	-0.003	10.433	0.100	0.100	0.000	0.000	0.000	0.000
70	A	60	TYR	0	-0.066	-0.072	14.015	0.058	0.058	0.000	0.000	0.000	0.000
71	A	61	ASP	-1	-0.926	-0.954	12.201	-0.452	-0.452	0.000	0.000	0.000	0.000
72	A	62	TYR	0	0.026	0.006	14.150	0.057	0.057	0.000	0.000	0.000	0.000
73	A	63	LEU	0	-0.041	-0.009	15.731	0.046	0.046	0.000	0.000	0.000	0.000
74	A	64	ARG	1	0.844	0.910	16.670	0.288	0.288	0.000	0.000	0.000	0.000
75	A	65	SER	0	-0.038	-0.021	16.984	0.019	0.019	0.000	0.000	0.000	0.000
76	A	66	ASP	-1	-0.800	-0.856	18.913	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	67	SER	0	0.043	0.008	22.602	0.001	0.001	0.000	0.000	0.000	0.000
78	A	68	ARG	1	0.734	0.812	24.503	0.127	0.127	0.000	0.000	0.000	0.000
79	A	69	PHE	0	-0.039	-0.040	22.638	0.013	0.013	0.000	0.000	0.000	0.000
80	A	70	ALA	0	0.047	0.028	21.252	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	71	ASP	-1	-0.874	-0.901	21.348	-0.152	-0.152	0.000	0.000	0.000	0.000
82	A	72	LEU	0	-0.030	0.002	21.735	0.012	0.012	0.000	0.000	0.000	0.000
83	A	73	HIS	0	0.058	0.029	21.812	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	74	PHE	0	-0.055	-0.034	18.562	0.009	0.009	0.000	0.000	0.000	0.000
85	A	75	LYS	1	0.850	0.922	21.141	0.094	0.094	0.000	0.000	0.000	0.000
86	A	76	GLU	-1	-0.714	-0.788	16.977	-0.221	-0.221	0.000	0.000	0.000	0.000
87	A	77	THR	0	0.038	0.041	21.532	0.015	0.015	0.000	0.000	0.000	0.000
88	A	78	TYR	0	0.005	-0.032	17.585	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	79	ASP	-1	-0.768	-0.883	20.406	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	80	ASN	0	-0.013	-0.002	19.949	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	81	LYS	1	0.948	0.985	20.711	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	82	ASN	0	0.031	0.004	18.479	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	83	PRO	0	-0.002	0.012	21.474	0.008	0.008	0.000	0.000	0.000	0.000
94	A	84	PHE	0	0.080	0.047	22.511	0.000	0.000	0.000	0.000	0.000	0.000
95	A	85	ASP	-1	-0.796	-0.859	24.080	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	86	LYS	1	0.900	0.927	23.874	0.057	0.057	0.000	0.000	0.000	0.000
97	A	87	ALA	0	0.059	0.055	21.592	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	88	LYS	1	0.817	0.912	23.646	0.073	0.073	0.000	0.000	0.000	0.000
99	A	89	VAL	0	0.088	0.045	24.442	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	90	LYS	1	0.873	0.951	27.351	0.071	0.071	0.000	0.000	0.000	0.000
101	A	91	LEU	0	0.010	0.025	30.919	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	92	ARG	1	0.768	0.836	33.209	0.064	0.064	0.000	0.000	0.000	0.000
103	A	93	LYS	1	0.967	0.966	35.959	0.045	0.045	0.000	0.000	0.000	0.000
104	A	94	GLU	-1	-0.746	-0.840	37.430	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	95	ILE	0	-0.068	-0.038	31.663	0.000	0.000	0.000	0.000	0.000	0.000
106	A	96	VAL	0	-0.008	-0.011	33.811	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	97	THR	0	-0.050	-0.020	36.469	0.001	0.001	0.000	0.000	0.000	0.000
108	A	98	MET	0	0.014	0.010	39.909	0.002	0.002	0.000	0.000	0.000	0.000
109	A	99	GLY	0	-0.019	-0.016	42.856	0.003	0.003	0.000	0.000	0.000	0.000
110	A	100	VAL	0	-0.036	-0.007	44.614	0.002	0.002	0.000	0.000	0.000	0.000
111	A	101	GLN	0	-0.039	-0.033	44.687	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	102	LYS	1	0.830	0.900	44.361	0.037	0.037	0.000	0.000	0.000	0.000
113	A	103	VAL	0	0.008	0.008	42.207	0.001	0.001	0.000	0.000	0.000	0.000
114	A	104	ASP	-1	-0.814	-0.898	40.728	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	105	PRO	0	-0.010	-0.012	37.620	0.001	0.001	0.000	0.000	0.000	0.000
116	A	106	SER	0	-0.064	-0.040	39.119	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	107	TYR	0	-0.067	-0.041	39.944	0.003	0.003	0.000	0.000	0.000	0.000
118	A	108	ASN	0	0.046	0.028	38.793	0.006	0.006	0.000	0.000	0.000	0.000
119	A	109	ALA	0	-0.045	-0.008	40.477	0.000	0.000	0.000	0.000	0.000	0.000
120	A	110	GLY	0	0.006	0.002	41.216	0.002	0.002	0.000	0.000	0.000	0.000
121	A	111	THR	0	-0.024	-0.019	41.730	0.002	0.002	0.000	0.000	0.000	0.000
122	A	112	TYR	0	-0.071	-0.058	36.593	0.001	0.001	0.000	0.000	0.000	0.000
123	A	113	LEU	0	-0.021	0.004	39.282	0.001	0.001	0.000	0.000	0.000	0.000
124	A	114	SER	0	-0.005	-0.039	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	115	PRO	0	0.020	0.001	33.057	0.004	0.004	0.000	0.000	0.000	0.000
126	A	116	GLU	-1	-0.824	-0.926	34.781	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	117	GLU	-1	-0.871	-0.900	38.514	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	118	TRP	0	-0.007	-0.012	39.224	0.002	0.002	0.000	0.000	0.000	0.000
129	A	119	HIS	0	0.054	0.040	39.833	0.001	0.001	0.000	0.000	0.000	0.000
130	A	120	GLN	0	-0.009	0.009	41.736	0.004	0.004	0.000	0.000	0.000	0.000
131	A	121	PHE	0	-0.035	-0.016	44.337	0.002	0.002	0.000	0.000	0.000	0.000
132	A	122	ILE	0	-0.012	-0.020	42.721	0.002	0.002	0.000	0.000	0.000	0.000
133	A	123	GLN	0	-0.067	-0.029	45.061	0.003	0.003	0.000	0.000	0.000	0.000
134	A	124	ASP	-1	-0.853	-0.919	48.303	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	125	PRO	0	-0.015	-0.008	51.245	0.000	0.000	0.000	0.000	0.000	0.000
136	A	126	ASN	0	-0.117	-0.069	53.403	0.001	0.001	0.000	0.000	0.000	0.000
137	A	127	VAL	0	-0.078	-0.027	47.895	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	128	ILE	0	-0.023	-0.007	50.357	0.001	0.001	0.000	0.000	0.000	0.000
139	A	129	LEU	0	0.006	0.019	43.850	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	130	LEU	0	0.000	-0.008	46.075	0.001	0.001	0.000	0.000	0.000	0.000
141	A	131	ASP	-1	-0.692	-0.809	41.477	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	132	THR	0	-0.079	-0.067	40.651	0.000	0.000	0.000	0.000	0.000	0.000
143	A	133	ARG	1	0.645	0.779	37.423	0.034	0.034	0.000	0.000	0.000	0.000
144	A	134	ASN	0	-0.011	-0.026	39.944	0.001	0.001	0.000	0.000	0.000	0.000
145	A	135	ASP	-1	-0.777	-0.893	42.342	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	136	TYR	0	0.000	-0.004	37.768	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	137	GLU	-1	-0.829	-0.905	36.989	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	138	TYR	0	-0.029	-0.041	39.865	0.000	0.000	0.000	0.000	0.000	0.000
149	A	139	GLU	-1	-0.883	-0.947	42.733	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	140	LEU	0	-0.094	-0.035	37.365	0.002	0.002	0.000	0.000	0.000	0.000
151	A	141	GLY	0	0.021	0.014	39.858	0.002	0.002	0.000	0.000	0.000	0.000
152	A	142	THR	0	0.020	0.002	40.691	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	143	PHE	0	-0.014	0.008	37.667	0.000	0.000	0.000	0.000	0.000	0.000
154	A	144	LYS	1	1.022	1.015	42.599	0.020	0.020	0.000	0.000	0.000	0.000
155	A	145	ASN	0	-0.061	-0.044	45.751	0.000	0.000	0.000	0.000	0.000	0.000
156	A	146	ALA	0	-0.015	0.012	44.821	0.000	0.000	0.000	0.000	0.000	0.000
157	A	147	ILE	0	-0.009	0.003	46.901	0.001	0.001	0.000	0.000	0.000	0.000
158	A	148	ASN	0	0.062	0.025	46.779	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	149	PRO	0	-0.097	-0.053	45.752	0.001	0.001	0.000	0.000	0.000	0.000
160	A	150	ASP	-1	-0.953	-0.974	47.784	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	151	ILE	0	-0.046	-0.012	44.020	0.000	0.000	0.000	0.000	0.000	0.000
162	A	152	GLU	-1	-0.889	-0.948	45.221	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	153	ASN	0	-0.100	-0.069	42.551	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	154	PHE	0	0.067	0.014	40.185	0.000	0.000	0.000	0.000	0.000	0.000
165	A	155	ARG	1	0.861	0.938	41.849	0.039	0.039	0.000	0.000	0.000	0.000
166	A	156	GLU	-1	-0.761	-0.871	45.049	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	157	PHE	0	0.017	0.006	45.106	0.001	0.001	0.000	0.000	0.000	0.000
168	A	158	PRO	0	0.016	-0.001	46.378	0.001	0.001	0.000	0.000	0.000	0.000
169	A	159	ASP	-1	-0.883	-0.939	49.345	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	160	TYR	0	-0.012	0.012	49.646	0.001	0.001	0.000	0.000	0.000	0.000
171	A	161	VAL	0	0.034	0.006	49.077	0.001	0.001	0.000	0.000	0.000	0.000
172	A	162	GLN	0	-0.028	-0.024	52.007	0.000	0.000	0.000	0.000	0.000	0.000
173	A	163	ARG	1	0.930	0.968	55.014	0.023	0.023	0.000	0.000	0.000	0.000
174	A	164	ASN	0	-0.047	-0.015	53.454	0.002	0.002	0.000	0.000	0.000	0.000
175	A	165	LEU	0	0.031	0.012	50.541	0.001	0.001	0.000	0.000	0.000	0.000
176	A	166	ILE	0	-0.021	0.013	54.873	0.000	0.000	0.000	0.000	0.000	0.000
177	A	167	ASP	-1	-0.890	-0.926	56.997	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	168	LYS	1	0.808	0.870	55.456	0.023	0.023	0.000	0.000	0.000	0.000
179	A	169	LYS	1	0.885	0.943	54.617	0.027	0.027	0.000	0.000	0.000	0.000
180	A	170	ASP	-1	-0.833	-0.893	54.704	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	171	LYS	1	0.824	0.900	54.602	0.023	0.023	0.000	0.000	0.000	0.000
182	A	172	LYS	1	0.969	0.992	50.353	0.026	0.026	0.000	0.000	0.000	0.000
183	A	173	ILE	0	-0.021	-0.002	47.528	0.001	0.001	0.000	0.000	0.000	0.000
184	A	174	ALA	0	0.018	0.022	44.507	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	175	MET	0	-0.001	0.041	42.560	0.001	0.001	0.000	0.000	0.000	0.000
186	A	176	PHE	0	0.088	0.029	38.629	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	177	CYS	0	-0.086	-0.013	36.321	0.000	0.000	0.000	0.000	0.000	0.000
188	A	178	THR	0	0.062	0.023	32.170	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	179	GLY	0	0.024	0.014	30.818	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	180	GLY	0	0.079	0.021	31.541	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	181	ILE	0	-0.040	-0.019	31.792	0.003	0.003	0.000	0.000	0.000	0.000
192	A	182	ARG	1	0.802	0.866	34.567	0.048	0.048	0.000	0.000	0.000	0.000
193	A	183	CYS	0	0.048	0.057	37.914	0.002	0.002	0.000	0.000	0.000	0.000
194	A	184	GLU	-1	-0.722	-0.782	34.861	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	185	LYS	1	0.815	0.882	37.909	0.061	0.061	0.000	0.000	0.000	0.000
196	A	186	THR	0	-0.013	-0.056	40.923	0.001	0.001	0.000	0.000	0.000	0.000
197	A	187	THR	0	-0.002	-0.016	41.669	0.003	0.003	0.000	0.000	0.000	0.000
198	A	188	ALA	0	0.039	0.034	42.135	0.002	0.002	0.000	0.000	0.000	0.000
199	A	189	TYR	0	-0.048	-0.027	44.088	0.002	0.002	0.000	0.000	0.000	0.000
200	A	190	MET	0	-0.001	-0.005	46.542	0.002	0.002	0.000	0.000	0.000	0.000
201	A	191	LYS	1	0.858	0.932	46.762	0.039	0.039	0.000	0.000	0.000	0.000
202	A	192	GLU	-1	-0.852	-0.903	48.302	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	193	LEU	0	-0.054	-0.017	50.007	0.002	0.002	0.000	0.000	0.000	0.000
204	A	194	GLY	0	-0.003	0.006	52.103	0.002	0.002	0.000	0.000	0.000	0.000
205	A	195	PHE	0	-0.044	-0.019	50.505	0.001	0.001	0.000	0.000	0.000	0.000
206	A	196	GLU	-1	-0.841	-0.937	50.944	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	197	HIS	0	-0.069	-0.024	49.931	0.000	0.000	0.000	0.000	0.000	0.000
208	A	198	VAL	0	0.000	0.011	46.290	0.001	0.001	0.000	0.000	0.000	0.000
209	A	199	TYR	0	0.011	-0.005	43.547	0.000	0.000	0.000	0.000	0.000	0.000
210	A	200	GLN	0	-0.032	-0.021	38.811	0.000	0.000	0.000	0.000	0.000	0.000
211	A	201	LEU	0	0.001	0.015	35.901	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	202	HIS	0	-0.005	-0.001	30.850	0.001	0.001	0.000	0.000	0.000	0.000
213	A	203	ASP	-1	-0.856	-0.914	29.656	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	204	GLY	0	-0.043	-0.031	31.559	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	205	ILE	0	0.031	0.001	33.717	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	206	LEU	0	-0.051	-0.030	28.138	0.001	0.001	0.000	0.000	0.000	0.000
217	A	207	ASN	0	0.010	0.005	29.818	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	208	TYR	0	0.005	-0.009	30.828	0.002	0.002	0.000	0.000	0.000	0.000
219	A	209	LEU	0	-0.065	-0.037	31.676	0.002	0.002	0.000	0.000	0.000	0.000
220	A	210	GLU	-1	-0.954	-0.962	26.339	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	211	SER	0	-0.047	-0.024	29.729	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	212	ILE	0	-0.064	-0.023	31.972	0.003	0.003	0.000	0.000	0.000	0.000
223	A	213	PRO	0	0.036	0.034	34.558	0.001	0.001	0.000	0.000	0.000	0.000
224	A	214	GLU	-1	-0.806	-0.922	34.864	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	215	SER	0	-0.065	-0.042	36.806	0.001	0.001	0.000	0.000	0.000	0.000
226	A	216	GLU	-1	-0.992	-0.997	39.279	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	217	SER	0	-0.054	-0.028	37.593	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	218	LEU	0	0.029	0.007	39.625	0.002	0.002	0.000	0.000	0.000	0.000
229	A	219	TRP	0	-0.071	-0.025	37.380	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	220	GLU	-1	-0.904	-0.961	39.953	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	221	GLY	0	0.000	-0.001	40.249	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	222	LYS	1	0.887	0.936	35.836	0.014	0.014	0.000	0.000	0.000	0.000
233	A	223	CYS	0	0.029	0.020	33.286	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	224	PHE	0	0.026	0.012	33.454	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	225	VAL	0	-0.029	-0.019	29.196	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	226	PHE	0	-0.003	-0.004	30.871	0.002	0.002	0.000	0.000	0.000	0.000
237	A	227	ASP	-1	-0.804	-0.900	27.104	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	228	ASP	-1	-0.792	-0.891	27.490	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	229	ARG	1	0.827	0.868	25.411	0.066	0.066	0.000	0.000	0.000	0.000
240	A	230	VAL	0	-0.036	0.001	29.424	0.004	0.004	0.000	0.000	0.000	0.000
241	A	231	ALA	0	-0.023	-0.022	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	232	VAL	0	-0.027	0.000	28.214	0.002	0.002	0.000	0.000	0.000	0.000
243	A	233	ASP	-1	-0.800	-0.919	31.275	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	234	GLN	0	0.066	0.045	32.076	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	235	LYS	1	0.815	0.908	29.357	0.015	0.015	0.000	0.000	0.000	0.000
246	A	236	LEU	0	-0.037	-0.016	27.271	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	237	ASP	-1	-0.819	-0.901	26.168	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	238	ARG	1	0.720	0.832	25.422	0.019	0.019	0.000	0.000	0.000	0.000
249	A	239	VAL	0	-0.025	-0.008	29.051	0.005	0.005	0.000	0.000	0.000	0.000
250	A	240	TYR	0	-0.006	0.014	31.494	0.003	0.003	0.000	0.000	0.000	0.000
251	A	241	PRO	0	-0.009	-0.031	33.487	0.000	0.000	0.000	0.000	0.000	0.000
252	A	242	GLN	0	-0.029	-0.008	31.029	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	243	LEU	0	0.009	0.013	34.035	0.002	0.002	0.000	0.000	0.000	0.000
254	A	244	PRO	0	0.056	0.016	35.477	0.000	0.000	0.000	0.000	0.000	0.000
255	A	245	GLN	0	-0.026	-0.010	30.937	0.000	0.000	0.000	0.000	0.000	0.000
256	A	246	ASP	-1	-0.966	-0.968	35.953	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	247	TYR	0	-0.069	-0.039	31.483	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	248	LYS	1	1.000	1.010	37.064	0.031	0.031	0.000	0.000	0.000	0.000
259	A	249	TYR	0	0.000	-0.058	28.995	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	250	GLU	-1	-0.904	-0.937	29.408	-0.077	-0.077	0.000	0.000	0.000	0.000
261	A	251	ARG	1	0.907	0.940	27.083	0.092	0.092	0.000	0.000	0.000	0.000
262	A	252	GLU	-1	-0.861	-0.898	33.140	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	253	GLN	0	-0.044	-0.021	35.277	0.005	0.005	0.000	0.000	0.000	0.000
264	A	254	LYS	1	0.892	1.006	32.530	0.065	0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:GLY)