FMO DATABASE

FMODB ID: 7GJ6K

Calculation Name: 4HYG-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HYG

Chain ID: A

ChEMBL ID:

UniProt ID: A3CWV0

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	255
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2782450.402108
FMO2-HF: Nuclear repulsion	2691490.999753
FMO2-HF: Total energy	-90959.402354
FMO2-MP2: Total energy	-91225.687929

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:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

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.
-0.179	1.339	0.306	-0.668	-1.156	0

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.006

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].
3	A	5	ASP	-1	-0.904	-0.944	3.841	-0.319	0.644	-0.006	-0.362	-0.595
4	A	6	TRP	0	-0.039	0.001	2.788	-0.033	0.522	0.312	-0.306	-0.561
5	A	7	LEU	0	0.026	-0.008	5.580	0.043	0.043	0.000	0.000	0.000
6	A	8	PRO	0	-0.003	0.008	7.203	0.035	0.035	0.000	0.000	0.000
7	A	9	LEU	0	0.021	0.008	10.134	-0.003	-0.003	0.000	0.000	0.000
8	A	10	LEU	0	0.099	0.055	8.852	0.004	0.004	0.000	0.000	0.000
9	A	11	GLY	0	-0.009	-0.013	12.178	0.028	0.028	0.000	0.000	0.000
10	A	12	MET	0	0.042	0.016	14.883	0.007	0.007	0.000	0.000	0.000
11	A	13	PRO	0	0.046	0.018	14.097	0.006	0.006	0.000	0.000	0.000
12	A	14	LEU	0	-0.056	-0.004	13.263	0.016	0.016	0.000	0.000	0.000
13	A	15	MET	0	0.017	0.003	16.294	0.004	0.004	0.000	0.000	0.000
14	A	16	LEU	0	0.005	0.018	19.418	0.000	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.018	0.003	17.274	0.004	0.004	0.000	0.000	0.000
16	A	18	PHE	0	-0.030	-0.019	17.856	0.003	0.003	0.000	0.000	0.000
17	A	19	VAL	0	0.019	0.019	21.478	-0.001	-0.001	0.000	0.000	0.000
18	A	20	GLN	0	0.037	0.005	22.514	0.003	0.003	0.000	0.000	0.000
19	A	21	ILE	0	-0.004	-0.007	21.962	-0.001	-0.001	0.000	0.000	0.000
20	A	22	ILE	0	-0.030	-0.029	24.821	-0.002	-0.002	0.000	0.000	0.000
21	A	23	ALA	0	0.016	0.019	27.270	-0.003	-0.003	0.000	0.000	0.000
22	A	24	ILE	0	-0.007	-0.009	28.005	-0.002	-0.002	0.000	0.000	0.000
23	A	25	VAL	0	-0.047	-0.026	28.094	-0.002	-0.002	0.000	0.000	0.000
24	A	26	LEU	0	0.031	-0.008	30.758	-0.001	-0.001	0.000	0.000	0.000
25	A	27	VAL	0	-0.018	0.002	32.673	-0.003	-0.003	0.000	0.000	0.000
26	A	28	MET	0	-0.049	-0.022	34.407	-0.003	-0.003	0.000	0.000	0.000
27	A	29	PRO	0	-0.025	-0.006	35.196	-0.002	-0.002	0.000	0.000	0.000
28	A	30	MET	0	-0.026	0.002	36.592	-0.002	-0.002	0.000	0.000	0.000
29	A	31	GLN	0	0.062	0.035	38.792	-0.004	-0.004	0.000	0.000	0.000
30	A	32	ALA	0	-0.079	-0.009	41.386	-0.001	-0.001	0.000	0.000	0.000
31	A	33	ALA	0	-0.016	-0.020	43.163	0.000	0.000	0.000	0.000	0.000
32	A	34	GLY	0	-0.045	-0.027	44.404	-0.001	-0.001	0.000	0.000	0.000
33	A	35	LEU	0	-0.016	-0.008	39.863	0.001	0.001	0.000	0.000	0.000
34	A	36	VAL	0	-0.100	-0.033	41.832	-0.002	-0.002	0.000	0.000	0.000
35	A	37	ALA	0	-0.072	-0.049	42.872	-0.001	-0.001	0.000	0.000	0.000
36	A	38	PHE	0	0.150	0.160	40.984	0.000	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.893	-0.985	45.667	0.010	0.010	0.000	0.000	0.000
38	A	40	ASN	0	0.021	-0.021	45.693	0.001	0.001	0.000	0.000	0.000
39	A	41	PRO	0	-0.039	-0.010	47.090	0.000	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.051	0.048	43.996	-0.001	-0.001	0.000	0.000	0.000
41	A	43	SER	0	-0.063	-0.032	45.524	-0.001	-0.001	0.000	0.000	0.000
42	A	44	VAL	0	0.097	0.021	44.389	0.000	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.009	-0.014	45.890	-0.001	-0.001	0.000	0.000	0.000
44	A	46	ASN	0	0.008	-0.003	43.774	0.000	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.020	0.004	41.353	0.000	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.007	0.004	42.858	-0.001	-0.001	0.000	0.000	0.000
47	A	49	ILE	0	0.029	0.016	45.703	-0.001	-0.001	0.000	0.000	0.000
48	A	50	PHE	0	0.000	0.008	37.035	0.000	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.043	0.006	40.968	0.000	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.006	0.004	42.844	-0.001	-0.001	0.000	0.000	0.000
51	A	53	MET	0	0.022	-0.001	44.605	0.000	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.012	0.012	37.743	0.000	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.003	-0.014	42.135	-0.001	-0.001	0.000	0.000	0.000
54	A	56	ALA	0	0.030	0.019	44.351	0.000	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.006	0.006	37.999	0.000	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.040	-0.022	40.372	0.000	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.023	0.019	42.615	0.000	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.008	0.001	45.291	0.000	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.014	0.009	38.710	0.000	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.006	-0.018	41.635	0.000	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.015	0.014	44.603	0.000	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.045	0.107	43.050	0.000	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.002	-0.027	40.099	0.000	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.936	0.982	44.517	0.005	0.005	0.000	0.000	0.000
65	A	67	THR	0	-0.172	-0.167	47.287	0.000	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.016	0.037	46.383	0.001	0.001	0.000	0.000	0.000
67	A	69	GLY	0	0.042	-0.022	47.309	0.000	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.990	0.962	41.467	0.000	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.997	0.978	42.796	-0.004	-0.004	0.000	0.000	0.000
70	A	72	PHE	0	-0.013	0.033	44.034	0.001	0.001	0.000	0.000	0.000
71	A	73	ILE	0	0.027	0.036	41.145	0.001	0.001	0.000	0.000	0.000
72	A	74	ALA	0	0.028	0.010	39.984	0.001	0.001	0.000	0.000	0.000
73	A	75	ALA	0	0.014	0.051	40.727	0.002	0.002	0.000	0.000	0.000
74	A	76	PHE	0	0.028	0.020	42.804	0.001	0.001	0.000	0.000	0.000
75	A	77	ILE	0	0.020	0.001	38.173	0.001	0.001	0.000	0.000	0.000
76	A	78	GLY	0	0.055	0.037	38.825	0.002	0.002	0.000	0.000	0.000
77	A	79	PHE	0	-0.047	-0.031	39.910	0.002	0.002	0.000	0.000	0.000
78	A	80	ALA	0	0.018	0.003	40.253	0.001	0.001	0.000	0.000	0.000
79	A	81	LEU	0	0.024	0.014	34.203	0.001	0.001	0.000	0.000	0.000
80	A	82	PHE	0	0.007	0.019	37.812	0.002	0.002	0.000	0.000	0.000
81	A	83	MET	0	0.022	0.001	39.630	0.002	0.002	0.000	0.000	0.000
82	A	84	THR	0	-0.053	-0.033	36.923	0.001	0.001	0.000	0.000	0.000
83	A	85	PHE	0	0.059	0.003	31.279	0.002	0.002	0.000	0.000	0.000
84	A	86	LEU	0	-0.034	0.004	36.735	0.002	0.002	0.000	0.000	0.000
85	A	87	TYR	0	-0.018	-0.012	39.208	0.001	0.001	0.000	0.000	0.000
86	A	88	ILE	0	0.003	0.019	32.875	0.002	0.002	0.000	0.000	0.000
87	A	89	PHE	0	-0.032	-0.011	32.644	0.002	0.002	0.000	0.000	0.000
88	A	90	GLY	0	0.045	0.020	36.974	0.001	0.001	0.000	0.000	0.000
89	A	91	ALA	0	0.030	0.012	37.230	0.000	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.021	-0.008	32.951	0.002	0.002	0.000	0.000	0.000
91	A	93	SER	0	-0.029	-0.019	36.762	0.000	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.004	-0.013	39.457	0.000	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.019	0.022	37.258	-0.001	-0.001	0.000	0.000	0.000
94	A	96	ALA	0	-0.074	-0.017	37.595	0.001	0.001	0.000	0.000	0.000
95	A	97	LEU	0	-0.035	-0.026	39.418	-0.001	-0.001	0.000	0.000	0.000
96	A	98	GLY	0	0.073	0.056	42.350	-0.002	-0.002	0.000	0.000	0.000
97	A	99	PRO	0	0.006	-0.015	44.352	0.000	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.065	-0.019	45.232	-0.001	-0.001	0.000	0.000	0.000
99	A	101	THR	0	0.041	-0.003	46.632	0.001	0.001	0.000	0.000	0.000
100	A	102	ALA	0	0.014	0.003	44.937	0.000	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.003	0.019	42.432	0.002	0.002	0.000	0.000	0.000
102	A	104	ALA	0	0.064	0.032	42.335	0.001	0.001	0.000	0.000	0.000
103	A	105	ALA	0	-0.002	-0.009	43.300	0.000	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.028	0.019	41.119	0.000	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.062	-0.025	38.988	0.001	0.001	0.000	0.000	0.000
106	A	108	LEU	0	0.013	0.002	39.558	0.000	0.000	0.000	0.000	0.000
107	A	109	ILE	0	0.017	-0.003	39.351	0.000	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.039	0.025	36.769	0.001	0.001	0.000	0.000	0.000
109	A	111	ALA	0	0.027	-0.006	36.144	0.001	0.001	0.000	0.000	0.000
110	A	112	VAL	0	-0.042	-0.022	37.376	-0.002	-0.002	0.000	0.000	0.000
111	A	113	ALA	0	-0.034	-0.005	35.610	-0.001	-0.001	0.000	0.000	0.000
112	A	114	VAL	0	0.029	0.009	31.870	0.000	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.001	0.001	33.409	-0.002	-0.002	0.000	0.000	0.000
114	A	116	ALA	0	-0.021	-0.012	35.599	-0.002	-0.002	0.000	0.000	0.000
115	A	117	LEU	0	0.012	0.009	29.246	-0.002	-0.002	0.000	0.000	0.000
116	A	118	LEU	0	-0.011	-0.006	30.087	-0.002	-0.002	0.000	0.000	0.000
117	A	119	TYR	0	-0.094	-0.110	32.283	-0.005	-0.005	0.000	0.000	0.000
118	A	120	LEU	0	-0.092	-0.032	34.282	-0.003	-0.003	0.000	0.000	0.000
119	A	121	TYR	0	-0.070	-0.043	31.252	0.000	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.011	0.025	27.969	0.002	0.002	0.000	0.000	0.000
121	A	123	GLU	-1	-0.803	-0.904	23.768	0.058	0.058	0.000	0.000	0.000
122	A	124	TRP	0	-0.141	-0.091	23.499	-0.002	-0.002	0.000	0.000	0.000
123	A	125	TYR	0	0.057	0.036	19.753	-0.001	-0.001	0.000	0.000	0.000
124	A	126	VAL	0	-0.009	-0.003	21.470	0.002	0.002	0.000	0.000	0.000
125	A	127	ILE	0	-0.001	0.011	24.588	-0.001	-0.001	0.000	0.000	0.000
126	A	128	ASP	-1	-0.842	-0.926	20.509	0.025	0.025	0.000	0.000	0.000
127	A	129	ILE	0	0.008	-0.004	21.915	0.000	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.012	-0.009	23.842	-0.001	-0.001	0.000	0.000	0.000
129	A	131	GLY	0	0.035	0.027	26.527	-0.003	-0.003	0.000	0.000	0.000
130	A	132	VAL	0	-0.012	0.020	22.124	-0.003	-0.003	0.000	0.000	0.000
131	A	133	LEU	0	-0.038	-0.002	25.433	-0.001	-0.001	0.000	0.000	0.000
132	A	134	ILE	0	0.030	0.004	28.380	-0.002	-0.002	0.000	0.000	0.000
133	A	135	SER	0	-0.044	-0.063	27.126	-0.001	-0.001	0.000	0.000	0.000
134	A	136	ALA	0	0.039	0.014	27.267	-0.002	-0.002	0.000	0.000	0.000
135	A	137	GLY	0	0.037	0.008	29.117	-0.001	-0.001	0.000	0.000	0.000
136	A	138	VAL	0	-0.023	-0.007	32.707	-0.002	-0.002	0.000	0.000	0.000
137	A	139	ALA	0	0.012	-0.001	30.171	-0.002	-0.002	0.000	0.000	0.000
138	A	140	SER	0	0.006	-0.017	32.179	-0.001	-0.001	0.000	0.000	0.000
139	A	141	ILE	0	0.025	0.006	33.712	-0.001	-0.001	0.000	0.000	0.000
140	A	142	PHE	0	-0.052	-0.048	36.242	-0.001	-0.001	0.000	0.000	0.000
141	A	143	GLY	0	-0.007	-0.014	34.904	-0.001	-0.001	0.000	0.000	0.000
142	A	144	ILE	0	-0.002	0.008	35.852	0.000	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.090	-0.072	38.287	-0.001	-0.001	0.000	0.000	0.000
144	A	146	LEU	0	0.046	0.027	39.545	0.000	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.851	-0.921	39.718	0.013	0.013	0.000	0.000	0.000
146	A	148	PRO	0	0.068	0.017	36.949	-0.002	-0.002	0.000	0.000	0.000
147	A	149	LEU	0	-0.010	0.012	38.337	-0.002	-0.002	0.000	0.000	0.000
148	A	150	PRO	0	-0.014	-0.010	40.677	-0.002	-0.002	0.000	0.000	0.000
149	A	151	VAL	0	0.076	0.057	34.696	-0.002	-0.002	0.000	0.000	0.000
150	A	152	LEU	0	-0.032	-0.023	34.860	-0.002	-0.002	0.000	0.000	0.000
151	A	153	VAL	0	0.010	0.003	37.204	-0.003	-0.003	0.000	0.000	0.000
152	A	154	LEU	0	-0.018	0.004	36.423	-0.002	-0.002	0.000	0.000	0.000
153	A	155	LEU	0	-0.015	-0.001	31.426	-0.003	-0.003	0.000	0.000	0.000
154	A	156	VAL	0	0.003	-0.001	35.188	-0.003	-0.003	0.000	0.000	0.000
155	A	157	LEU	0	0.007	-0.010	36.614	-0.003	-0.003	0.000	0.000	0.000
156	A	158	LEU	0	0.004	0.001	35.197	-0.002	-0.002	0.000	0.000	0.000
157	A	159	ALA	0	0.016	-0.002	33.303	-0.002	-0.002	0.000	0.000	0.000
158	A	160	VAL	0	-0.001	0.000	34.502	-0.004	-0.004	0.000	0.000	0.000
159	A	161	TYR	0	-0.029	-0.010	36.647	-0.002	-0.002	0.000	0.000	0.000
160	A	162	ASP	-1	-0.838	-0.928	31.748	-0.035	-0.035	0.000	0.000	0.000
161	A	163	ALA	0	0.038	0.001	33.939	-0.002	-0.002	0.000	0.000	0.000
162	A	164	ILE	0	-0.038	-0.008	34.967	-0.002	-0.002	0.000	0.000	0.000
163	A	165	SER	0	-0.035	-0.013	35.995	-0.001	-0.001	0.000	0.000	0.000
164	A	166	VAL	0	-0.016	-0.002	31.332	-0.002	-0.002	0.000	0.000	0.000
165	A	167	TYR	0	0.002	-0.003	34.715	-0.002	-0.002	0.000	0.000	0.000
166	A	168	ARG	1	0.983	0.990	36.765	0.027	0.027	0.000	0.000	0.000
167	A	169	THR	0	-0.036	-0.030	35.790	-0.001	-0.001	0.000	0.000	0.000
168	A	170	LYS	1	0.936	0.980	29.765	0.061	0.061	0.000	0.000	0.000
169	A	171	HIS	0	0.008	0.014	36.230	-0.001	-0.001	0.000	0.000	0.000
170	A	172	MET	0	-0.035	-0.034	39.460	0.001	0.001	0.000	0.000	0.000
171	A	173	ILE	0	-0.036	-0.002	35.297	0.000	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.052	-0.025	37.175	0.000	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.000	0.007	39.602	0.001	0.001	0.000	0.000	0.000
174	A	176	ALA	0	-0.048	-0.018	41.829	0.001	0.001	0.000	0.000	0.000
175	A	177	GLU	-1	-0.942	-0.971	38.878	-0.048	-0.048	0.000	0.000	0.000
176	A	178	GLY	0	-0.027	-0.040	43.270	0.001	0.001	0.000	0.000	0.000
177	A	179	VAL	0	-0.031	0.022	43.024	0.001	0.001	0.000	0.000	0.000
178	A	180	NME	0	-0.028	-0.010	45.615	0.002	0.002	0.000	0.000	0.000
179	A	211	ACE	0	0.025	-0.001	30.424	0.000	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.009	-0.007	30.625	0.002	0.002	0.000	0.000	0.000
181	A	213	ALA	0	0.022	0.011	27.956	0.001	0.001	0.000	0.000	0.000
182	A	214	PHE	0	-0.003	0.008	24.473	-0.002	-0.002	0.000	0.000	0.000
183	A	215	VAL	0	0.056	0.020	28.082	0.002	0.002	0.000	0.000	0.000
184	A	216	MET	0	0.002	-0.008	30.228	0.001	0.001	0.000	0.000	0.000
185	A	217	GLY	0	0.048	0.032	26.461	-0.001	-0.001	0.000	0.000	0.000
186	A	218	MET	0	0.003	0.018	26.002	0.003	0.003	0.000	0.000	0.000
187	A	219	GLY	0	0.026	0.008	26.960	0.004	0.004	0.000	0.000	0.000
188	A	220	ASP	-1	-0.938	-0.988	26.072	-0.021	-0.021	0.000	0.000	0.000
189	A	221	LEU	0	-0.043	-0.012	22.635	0.000	0.000	0.000	0.000	0.000
190	A	222	ILE	0	-0.051	-0.004	25.761	0.004	0.004	0.000	0.000	0.000
191	A	223	MET	0	-0.049	0.001	28.872	0.002	0.002	0.000	0.000	0.000
192	A	224	PRO	0	0.027	0.013	25.909	0.001	0.001	0.000	0.000	0.000
193	A	225	SER	0	-0.060	-0.056	26.935	0.004	0.004	0.000	0.000	0.000
194	A	226	ILE	0	0.045	0.038	28.507	0.003	0.003	0.000	0.000	0.000
195	A	227	LEU	0	-0.026	-0.018	30.353	0.000	0.000	0.000	0.000	0.000
196	A	228	VAL	0	-0.033	-0.025	26.810	0.001	0.001	0.000	0.000	0.000
197	A	229	VAL	0	-0.009	0.019	30.230	0.003	0.003	0.000	0.000	0.000
198	A	230	SER	0	0.040	0.042	32.612	0.001	0.001	0.000	0.000	0.000
199	A	231	SER	0	-0.155	-0.112	32.099	-0.003	-0.003	0.000	0.000	0.000
200	A	232	HIS	0	0.013	-0.003	32.112	0.000	0.000	0.000	0.000	0.000
201	A	233	VAL	0	0.010	0.006	34.041	0.001	0.001	0.000	0.000	0.000
202	A	234	PHE	0	-0.091	-0.002	36.238	-0.001	-0.001	0.000	0.000	0.000
203	A	235	NME	0	-0.016	-0.005	37.830	0.001	0.001	0.000	0.000	0.000
204	A	243	ACE	0	-0.003	-0.013	24.992	0.000	0.000	0.000	0.000	0.000
205	A	244	LEU	0	-0.019	-0.024	25.797	0.004	0.004	0.000	0.000	0.000
206	A	245	SER	0	0.010	0.015	27.276	-0.003	-0.003	0.000	0.000	0.000
207	A	246	ALA	0	0.067	0.028	29.303	0.000	0.000	0.000	0.000	0.000
208	A	247	PRO	0	-0.011	0.019	29.348	0.003	0.003	0.000	0.000	0.000
209	A	248	THR	0	0.038	0.005	29.431	-0.002	-0.002	0.000	0.000	0.000
210	A	249	LEU	0	0.046	0.012	24.330	0.000	0.000	0.000	0.000	0.000
211	A	250	GLY	0	0.006	0.016	24.897	-0.002	-0.002	0.000	0.000	0.000
212	A	251	ALA	0	0.054	0.029	25.600	-0.005	-0.005	0.000	0.000	0.000
213	A	252	MET	0	0.003	-0.001	22.953	-0.002	-0.002	0.000	0.000	0.000
214	A	253	VAL	0	-0.024	-0.015	19.708	-0.002	-0.002	0.000	0.000	0.000
215	A	254	GLY	0	0.016	0.013	21.332	-0.010	-0.010	0.000	0.000	0.000
216	A	255	SER	0	0.027	0.007	23.573	-0.007	-0.007	0.000	0.000	0.000
217	A	256	LEU	0	-0.022	-0.013	17.687	-0.008	-0.008	0.000	0.000	0.000
218	A	257	VAL	0	-0.014	-0.009	18.971	-0.015	-0.015	0.000	0.000	0.000
219	A	258	GLY	0	0.021	0.013	20.263	-0.014	-0.014	0.000	0.000	0.000
220	A	259	LEU	0	-0.003	-0.008	17.402	-0.010	-0.010	0.000	0.000	0.000
221	A	260	ALA	0	-0.019	-0.003	16.914	-0.015	-0.015	0.000	0.000	0.000
222	A	261	VAL	0	0.000	-0.004	18.215	-0.020	-0.020	0.000	0.000	0.000
223	A	262	LEU	0	-0.023	0.005	21.111	-0.009	-0.009	0.000	0.000	0.000
224	A	263	LEU	0	0.024	-0.008	16.383	-0.007	-0.007	0.000	0.000	0.000
225	A	264	TYR	0	0.012	0.028	17.174	-0.018	-0.018	0.000	0.000	0.000
226	A	265	PHE	0	0.007	-0.022	18.754	-0.008	-0.008	0.000	0.000	0.000
227	A	266	VAL	0	-0.032	-0.002	20.136	0.001	0.001	0.000	0.000	0.000
228	A	267	ASN	0	-0.097	-0.049	16.900	-0.011	-0.011	0.000	0.000	0.000
229	A	268	LYS	1	0.875	0.966	19.169	0.087	0.087	0.000	0.000	0.000
230	A	269	GLY	0	0.005	0.017	21.749	0.012	0.012	0.000	0.000	0.000
231	A	270	ASN	0	-0.031	-0.044	25.100	0.006	0.006	0.000	0.000	0.000
232	A	271	PRO	0	0.074	0.042	26.211	0.001	0.001	0.000	0.000	0.000
233	A	272	GLN	0	-0.022	-0.039	26.381	0.001	0.001	0.000	0.000	0.000
234	A	273	ALA	0	-0.030	-0.022	28.315	0.000	0.000	0.000	0.000	0.000
235	A	274	GLY	0	0.114	0.057	26.720	0.002	0.002	0.000	0.000	0.000
236	A	275	LEU	0	0.014	0.014	27.173	0.001	0.001	0.000	0.000	0.000
237	A	276	PRO	0	-0.015	-0.018	28.956	0.001	0.001	0.000	0.000	0.000
238	A	277	PRO	0	-0.022	0.001	24.883	0.001	0.001	0.000	0.000	0.000
239	A	278	LEU	0	0.027	0.035	22.882	0.002	0.002	0.000	0.000	0.000
240	A	279	ASN	0	0.044	0.015	26.037	0.005	0.005	0.000	0.000	0.000
241	A	280	GLY	0	-0.010	0.007	29.403	0.003	0.003	0.000	0.000	0.000
242	A	281	GLY	0	0.025	0.011	25.659	0.001	0.001	0.000	0.000	0.000
243	A	282	ALA	0	0.021	0.003	26.584	0.004	0.004	0.000	0.000	0.000
244	A	283	ILE	0	-0.009	-0.012	27.451	0.004	0.004	0.000	0.000	0.000
245	A	284	LEU	0	0.008	0.008	27.174	0.002	0.002	0.000	0.000	0.000
246	A	285	GLY	0	-0.012	-0.005	26.674	0.002	0.002	0.000	0.000	0.000
247	A	286	PHE	0	-0.010	-0.027	27.512	0.004	0.004	0.000	0.000	0.000
248	A	287	LEU	0	-0.018	-0.001	30.482	0.002	0.002	0.000	0.000	0.000
249	A	288	VAL	0	0.001	0.004	27.295	0.000	0.000	0.000	0.000	0.000
250	A	289	GLY	0	-0.048	-0.025	30.499	0.002	0.002	0.000	0.000	0.000
251	A	290	ALA	0	-0.005	0.001	31.055	0.002	0.002	0.000	0.000	0.000
252	A	291	ALA	0	-0.059	-0.026	32.967	0.001	0.001	0.000	0.000	0.000
253	A	292	LEU	0	-0.049	-0.013	28.565	0.001	0.001	0.000	0.000	0.000
254	A	293	ALA	0	-0.013	-0.020	33.112	0.002	0.002	0.000	0.000	0.000
255	A	294	NME	0	-0.012	0.021	35.925	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )