FMO DATABASE

FMODB ID: 539NZ

Calculation Name: 4JG5-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JG5

Chain ID: A

ChEMBL ID:

UniProt ID: A6LHQ6

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	340
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4862956.574185
FMO2-HF: Nuclear repulsion	4733351.151315
FMO2-HF: Total energy	-129605.422869
FMO2-MP2: Total energy	-129987.07312

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:28:ACE )

Summations of interaction energy for fragment #1(A:28: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.
0.413	1.413	-0.005	-0.406	-0.589	-0.001

Interaction energy analysis for fragmet #1(A:28:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.002

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	30	LEU	0	0.020	0.007	3.845	0.558	1.447	-0.005	-0.392	-0.492	-0.001
4	A	31	GLU	-1	-0.912	-0.955	4.344	0.190	0.301	0.000	-0.014	-0.097	0.000
5	A	32	GLY	0	-0.025	-0.017	6.419	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	33	ALA	0	0.011	0.033	9.704	0.042	0.042	0.000	0.000	0.000	0.000
7	A	34	LYS	1	0.899	0.954	11.763	0.051	0.051	0.000	0.000	0.000	0.000
8	A	35	LEU	0	-0.007	0.002	14.058	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	36	SER	0	-0.017	0.011	17.643	0.029	0.029	0.000	0.000	0.000	0.000
10	A	37	VAL	0	-0.004	-0.015	20.330	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	38	ALA	0	0.007	0.023	23.526	0.010	0.010	0.000	0.000	0.000	0.000
12	A	39	VAL	0	-0.005	-0.009	26.632	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	40	LYS	1	0.933	0.946	29.292	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	41	ALA	0	0.054	0.046	33.009	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	42	SER	0	-0.062	-0.055	35.064	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	43	GLY	0	-0.001	0.013	37.668	0.002	0.002	0.000	0.000	0.000	0.000
17	A	44	THR	0	0.009	0.003	41.164	0.000	0.000	0.000	0.000	0.000	0.000
18	A	45	ALA	0	0.057	0.029	42.596	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	46	THR	0	-0.020	-0.016	43.626	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	47	LYS	1	0.910	0.966	39.466	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.009	-0.004	44.423	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	49	TYR	0	0.000	0.006	47.699	0.001	0.001	0.000	0.000	0.000	0.000
23	A	50	ASN	0	0.038	-0.009	49.681	0.000	0.000	0.000	0.000	0.000	0.000
24	A	51	PRO	0	0.021	0.014	50.327	0.001	0.001	0.000	0.000	0.000	0.000
25	A	52	ASN	0	-0.012	0.003	52.038	0.001	0.001	0.000	0.000	0.000	0.000
26	A	53	ASP	-1	-0.871	-0.943	48.120	0.007	0.007	0.000	0.000	0.000	0.000
27	A	54	VAL	0	-0.051	-0.014	47.310	0.001	0.001	0.000	0.000	0.000	0.000
28	A	55	ASN	0	-0.072	-0.036	46.988	0.000	0.000	0.000	0.000	0.000	0.000
29	A	56	GLU	-1	-0.782	-0.887	40.947	0.021	0.021	0.000	0.000	0.000	0.000
30	A	57	LEU	0	-0.014	-0.002	44.633	0.000	0.000	0.000	0.000	0.000	0.000
31	A	58	GLU	-1	-0.844	-0.929	41.519	0.030	0.030	0.000	0.000	0.000	0.000
32	A	59	GLY	0	0.053	0.007	39.248	0.001	0.001	0.000	0.000	0.000	0.000
33	A	60	GLU	-1	-0.711	-0.789	38.168	0.024	0.024	0.000	0.000	0.000	0.000
34	A	61	ALA	0	0.019	0.029	37.093	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	62	TYR	0	-0.072	-0.018	34.783	0.002	0.002	0.000	0.000	0.000	0.000
36	A	63	ILE	0	-0.053	-0.025	28.869	0.000	0.000	0.000	0.000	0.000	0.000
37	A	64	ASN	0	-0.017	-0.028	30.344	0.003	0.003	0.000	0.000	0.000	0.000
38	A	65	ASN	0	-0.022	-0.006	25.390	0.005	0.005	0.000	0.000	0.000	0.000
39	A	66	LEU	0	0.044	0.034	24.146	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	67	ALA	0	-0.004	-0.014	21.908	0.014	0.014	0.000	0.000	0.000	0.000
41	A	68	VAL	0	0.009	0.017	19.590	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	69	VAL	0	0.006	0.003	19.092	0.015	0.015	0.000	0.000	0.000	0.000
43	A	70	VAL	0	0.011	0.007	16.969	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	71	PHE	0	0.028	0.016	17.520	0.000	0.000	0.000	0.000	0.000	0.000
45	A	72	ASN	0	0.096	0.043	18.525	0.006	0.006	0.000	0.000	0.000	0.000
46	A	73	GLU	-1	-0.877	-0.954	20.005	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	74	THR	0	-0.030	-0.037	23.455	0.009	0.009	0.000	0.000	0.000	0.000
48	A	75	GLY	0	0.023	0.018	22.536	0.008	0.008	0.000	0.000	0.000	0.000
49	A	76	THR	0	-0.057	-0.020	20.623	0.010	0.010	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.904	-0.968	14.249	-0.191	-0.191	0.000	0.000	0.000	0.000
51	A	78	LEU	0	-0.001	0.012	14.710	0.000	0.000	0.000	0.000	0.000	0.000
52	A	79	LEU	0	-0.050	-0.038	13.751	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	80	GLY	0	0.020	0.018	12.644	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	81	TYR	0	-0.009	-0.009	14.106	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.901	0.963	14.979	-0.106	-0.106	0.000	0.000	0.000	0.000
56	A	83	TRP	0	-0.002	0.010	17.297	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	84	GLU	-1	-0.929	-0.977	19.495	0.135	0.135	0.000	0.000	0.000	0.000
58	A	85	ALA	0	-0.015	-0.002	21.722	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	86	LEU	0	0.002	-0.003	24.404	0.004	0.004	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.037	-0.031	27.180	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	88	GLY	0	-0.013	-0.010	30.221	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	89	ALA	0	0.010	0.024	29.895	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	90	GLU	-1	-0.855	-0.944	31.992	0.031	0.031	0.000	0.000	0.000	0.000
64	A	91	HIS	0	-0.073	-0.029	34.805	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	92	SER	0	-0.084	-0.049	32.244	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	93	ALA	0	0.001	0.004	27.942	0.004	0.004	0.000	0.000	0.000	0.000
67	A	94	ILE	0	0.016	0.001	23.246	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	95	ILE	0	-0.014	0.009	19.746	0.009	0.009	0.000	0.000	0.000	0.000
69	A	96	ALA	0	0.036	0.010	19.263	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	97	ASP	-1	-0.934	-0.984	14.146	0.088	0.088	0.000	0.000	0.000	0.000
71	A	98	VAL	0	-0.030	-0.015	14.261	0.037	0.037	0.000	0.000	0.000	0.000
72	A	99	PRO	0	0.020	0.013	10.089	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	100	THR	0	-0.026	-0.021	12.029	0.020	0.020	0.000	0.000	0.000	0.000
74	A	101	THR	0	0.024	-0.006	8.709	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.862	0.946	10.758	0.210	0.210	0.000	0.000	0.000	0.000
76	A	103	ALA	0	0.069	0.053	13.551	0.044	0.044	0.000	0.000	0.000	0.000
77	A	104	VAL	0	-0.046	-0.036	16.206	0.005	0.005	0.000	0.000	0.000	0.000
78	A	105	ARG	1	0.923	0.978	19.064	0.090	0.090	0.000	0.000	0.000	0.000
79	A	106	ALA	0	-0.006	0.006	19.668	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	107	ARG	1	0.877	0.951	21.646	0.042	0.042	0.000	0.000	0.000	0.000
81	A	108	ILE	0	0.009	-0.001	20.933	0.004	0.004	0.000	0.000	0.000	0.000
82	A	109	ILE	0	-0.021	-0.006	23.035	0.000	0.000	0.000	0.000	0.000	0.000
83	A	110	VAL	0	0.017	0.017	23.492	0.007	0.007	0.000	0.000	0.000	0.000
84	A	111	LEU	0	-0.018	-0.026	24.700	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	112	ALA	0	0.044	0.018	26.387	0.006	0.006	0.000	0.000	0.000	0.000
86	A	113	ASN	0	-0.028	-0.019	28.727	0.001	0.001	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.014	0.019	25.598	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	115	PRO	0	-0.007	-0.016	26.498	0.007	0.007	0.000	0.000	0.000	0.000
89	A	116	ARG	1	0.894	0.942	21.806	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	117	ASP	-1	-0.833	-0.916	21.453	0.148	0.148	0.000	0.000	0.000	0.000
91	A	118	LEU	0	-0.037	0.003	22.101	0.001	0.001	0.000	0.000	0.000	0.000
92	A	119	LEU	0	0.044	-0.001	19.313	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.050	-0.022	17.339	0.000	0.000	0.000	0.000	0.000	0.000
94	A	121	THR	0	-0.014	-0.007	17.928	0.002	0.002	0.000	0.000	0.000	0.000
95	A	122	VAL	0	-0.044	0.003	19.381	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	123	SER	0	0.004	0.001	18.445	0.003	0.003	0.000	0.000	0.000	0.000
97	A	124	THR	0	-0.012	-0.011	19.544	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	125	TYR	0	-0.030	-0.027	22.340	0.009	0.009	0.000	0.000	0.000	0.000
99	A	126	ASP	-1	-0.853	-0.932	24.587	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	127	GLU	-1	-0.887	-0.928	24.804	0.040	0.040	0.000	0.000	0.000	0.000
101	A	128	PHE	0	0.034	0.014	23.889	0.006	0.006	0.000	0.000	0.000	0.000
102	A	129	GLN	0	-0.007	-0.018	25.952	0.001	0.001	0.000	0.000	0.000	0.000
103	A	130	THR	0	-0.096	-0.048	29.001	0.001	0.001	0.000	0.000	0.000	0.000
104	A	131	ARG	1	0.779	0.892	23.011	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	132	LEU	0	0.011	-0.009	30.051	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	133	VAL	0	-0.023	-0.008	32.270	0.005	0.005	0.000	0.000	0.000	0.000
107	A	134	ASP	-1	-0.821	-0.912	33.756	0.030	0.030	0.000	0.000	0.000	0.000
108	A	135	LEU	0	0.016	0.004	36.687	0.002	0.002	0.000	0.000	0.000	0.000
109	A	136	SER	0	-0.049	-0.022	38.169	0.002	0.002	0.000	0.000	0.000	0.000
110	A	137	SER	0	-0.062	-0.031	34.051	0.002	0.002	0.000	0.000	0.000	0.000
111	A	138	GLN	0	-0.039	-0.016	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	139	SER	0	0.007	-0.006	38.194	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	140	GLN	0	0.015	0.004	39.683	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	141	THR	0	-0.007	0.003	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	142	ASN	0	-0.031	-0.011	33.126	0.006	0.006	0.000	0.000	0.000	0.000
116	A	143	LEU	0	0.027	0.033	35.576	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	144	THR	0	-0.010	-0.009	31.214	0.001	0.001	0.000	0.000	0.000	0.000
118	A	145	MET	0	-0.045	-0.018	31.928	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	146	SER	0	-0.021	-0.047	29.867	0.003	0.003	0.000	0.000	0.000	0.000
120	A	147	SER	0	0.022	0.020	28.236	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	148	GLN	0	-0.045	-0.005	30.526	0.002	0.002	0.000	0.000	0.000	0.000
122	A	149	VAL	0	-0.013	0.001	27.104	0.001	0.001	0.000	0.000	0.000	0.000
123	A	150	ILE	0	0.002	0.006	26.072	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	151	VAL	0	-0.029	-0.013	25.787	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	152	THR	0	-0.035	-0.028	23.010	0.000	0.000	0.000	0.000	0.000	0.000
126	A	153	LYS	1	0.881	0.926	25.913	0.038	0.038	0.000	0.000	0.000	0.000
127	A	154	SER	0	-0.025	-0.024	25.029	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.065	-0.019	20.509	0.004	0.004	0.000	0.000	0.000	0.000
129	A	156	LEU	0	0.013	0.009	17.458	0.009	0.009	0.000	0.000	0.000	0.000
130	A	157	SER	0	-0.013	-0.021	17.816	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	158	GLU	-1	-0.973	-1.009	13.091	-0.402	-0.402	0.000	0.000	0.000	0.000
132	A	159	GLU	-1	-0.957	-0.966	12.783	-0.206	-0.206	0.000	0.000	0.000	0.000
133	A	160	ASP	-1	-0.864	-0.910	14.957	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	161	ASN	0	-0.034	-0.004	16.542	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	162	TYR	0	-0.029	-0.048	19.428	0.023	0.023	0.000	0.000	0.000	0.000
136	A	163	LEU	0	0.018	0.005	22.461	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	164	GLY	0	0.027	0.023	25.118	0.008	0.008	0.000	0.000	0.000	0.000
138	A	165	TYR	0	0.013	-0.001	23.379	0.006	0.006	0.000	0.000	0.000	0.000
139	A	166	THR	0	0.031	0.008	28.310	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	167	ASP	-1	-0.943	-0.971	30.571	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	168	LEU	0	-0.042	-0.011	24.924	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	169	GLY	0	-0.008	-0.001	29.124	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	170	ASP	-1	-0.885	-0.963	29.949	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	171	GLN	0	-0.069	-0.027	25.602	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	172	ASN	0	-0.080	-0.041	24.898	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	173	VAL	0	0.052	0.013	21.985	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	174	ASP	-1	-0.814	-0.903	24.983	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	175	GLY	0	0.054	0.036	28.211	0.004	0.004	0.000	0.000	0.000	0.000
149	A	176	ILE	0	-0.075	-0.026	27.658	0.005	0.005	0.000	0.000	0.000	0.000
150	A	177	SER	0	0.014	0.001	28.691	0.001	0.001	0.000	0.000	0.000	0.000
151	A	178	ASP	-1	-0.944	-0.963	30.876	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	179	PRO	0	-0.068	-0.036	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	180	ILE	0	0.014	0.001	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	181	LEU	0	-0.018	-0.013	30.060	0.005	0.005	0.000	0.000	0.000	0.000
155	A	182	LEU	0	-0.026	-0.015	28.606	0.000	0.000	0.000	0.000	0.000	0.000
156	A	183	THR	0	0.037	0.013	32.581	0.001	0.001	0.000	0.000	0.000	0.000
157	A	184	ARG	1	0.822	0.904	34.915	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	185	VAL	0	0.010	0.010	34.275	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	186	ALA	0	0.021	0.007	37.263	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	187	ALA	0	-0.018	0.003	40.240	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	188	ARG	1	0.770	0.865	43.837	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	189	ILE	0	-0.017	-0.001	46.373	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	190	ASP	-1	-0.746	-0.871	49.999	0.018	0.018	0.000	0.000	0.000	0.000
164	A	191	LEU	0	-0.025	-0.015	52.502	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	192	VAL	0	-0.020	-0.020	55.525	0.000	0.000	0.000	0.000	0.000	0.000
166	A	193	ASN	0	-0.015	-0.017	57.792	0.000	0.000	0.000	0.000	0.000	0.000
167	A	194	ILE	0	0.055	0.031	60.820	0.000	0.000	0.000	0.000	0.000	0.000
168	A	195	SER	0	-0.037	-0.018	63.997	0.000	0.000	0.000	0.000	0.000	0.000
169	A	196	THR	0	0.001	-0.001	67.707	0.000	0.000	0.000	0.000	0.000	0.000
170	A	197	ARG	1	0.885	0.946	67.911	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	198	PHE	0	0.026	0.017	72.623	0.000	0.000	0.000	0.000	0.000	0.000
172	A	199	ALA	0	-0.007	0.022	76.497	0.000	0.000	0.000	0.000	0.000	0.000
173	A	200	GLY	0	-0.031	-0.020	79.122	0.000	0.000	0.000	0.000	0.000	0.000
174	A	201	THR	0	0.003	-0.007	77.122	0.000	0.000	0.000	0.000	0.000	0.000
175	A	202	PRO	0	-0.030	-0.033	79.990	0.000	0.000	0.000	0.000	0.000	0.000
176	A	203	PHE	0	0.004	0.005	77.062	0.000	0.000	0.000	0.000	0.000	0.000
177	A	204	ALA	0	-0.026	-0.004	78.231	0.000	0.000	0.000	0.000	0.000	0.000
178	A	205	GLY	0	-0.031	-0.018	78.914	0.000	0.000	0.000	0.000	0.000	0.000
179	A	206	ARG	1	0.828	0.920	77.016	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	207	GLU	-1	-0.853	-0.938	72.979	0.010	0.010	0.000	0.000	0.000	0.000
181	A	208	VAL	0	-0.007	-0.004	68.345	0.000	0.000	0.000	0.000	0.000	0.000
182	A	209	ARG	1	0.872	0.940	67.273	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	210	ILE	0	0.002	-0.003	61.980	0.000	0.000	0.000	0.000	0.000	0.000
184	A	211	ASP	-1	-0.811	-0.896	63.817	0.013	0.013	0.000	0.000	0.000	0.000
185	A	212	ALA	0	0.006	-0.008	58.573	0.001	0.001	0.000	0.000	0.000	0.000
186	A	213	VAL	0	-0.030	-0.009	55.662	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	214	GLY	0	0.072	0.044	53.691	0.001	0.001	0.000	0.000	0.000	0.000
188	A	215	ILE	0	-0.028	-0.016	49.563	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	216	TYR	0	0.026	0.008	51.902	0.000	0.000	0.000	0.000	0.000	0.000
190	A	217	ASN	0	0.032	-0.005	50.612	0.000	0.000	0.000	0.000	0.000	0.000
191	A	218	MET	0	-0.001	0.007	45.968	0.000	0.000	0.000	0.000	0.000	0.000
192	A	219	LYS	1	0.882	0.953	42.686	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	220	THR	0	0.023	-0.008	41.567	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.867	0.929	36.545	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	222	SER	0	0.001	-0.013	35.850	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	223	TYR	0	0.029	0.035	33.005	0.002	0.002	0.000	0.000	0.000	0.000
197	A	224	TYR	0	0.020	0.008	29.460	0.002	0.002	0.000	0.000	0.000	0.000
198	A	225	PHE	0	0.006	0.026	27.813	0.000	0.000	0.000	0.000	0.000	0.000
199	A	226	SER	0	0.015	0.014	31.785	0.000	0.000	0.000	0.000	0.000	0.000
200	A	227	GLU	-1	-0.883	-0.943	31.388	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.024	0.014	32.762	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.898	-0.953	34.861	0.003	0.003	0.000	0.000	0.000	0.000
203	A	230	TRP	0	-0.032	-0.018	35.833	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	231	GLY	0	-0.007	0.011	36.960	0.000	0.000	0.000	0.000	0.000	0.000
205	A	232	GLU	-1	-0.851	-0.925	38.307	0.003	0.003	0.000	0.000	0.000	0.000
206	A	233	THR	0	-0.037	-0.019	34.944	0.000	0.000	0.000	0.000	0.000	0.000
207	A	234	GLU	-1	-0.781	-0.866	37.457	0.011	0.011	0.000	0.000	0.000	0.000
208	A	235	ALA	0	0.026	0.028	37.704	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	236	PRO	0	0.013	-0.005	38.539	0.000	0.000	0.000	0.000	0.000	0.000
210	A	237	ASP	-1	-0.939	-0.970	39.026	0.020	0.020	0.000	0.000	0.000	0.000
211	A	238	ALA	0	0.007	0.000	42.027	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	239	VAL	0	-0.044	0.006	45.058	0.001	0.001	0.000	0.000	0.000	0.000
213	A	240	ARG	1	0.919	0.959	43.199	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	241	ASN	0	0.021	0.013	48.349	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	242	SER	0	-0.020	-0.018	49.161	0.001	0.001	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.948	-0.964	49.622	0.025	0.025	0.000	0.000	0.000	0.000
217	A	244	ASP	-1	-0.961	-0.979	51.750	0.017	0.017	0.000	0.000	0.000	0.000
218	A	245	THR	0	-0.028	-0.015	53.056	0.001	0.001	0.000	0.000	0.000	0.000
219	A	246	SER	0	0.010	-0.017	55.319	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	247	PHE	0	-0.044	-0.026	57.086	0.000	0.000	0.000	0.000	0.000	0.000
221	A	248	GLU	-1	-0.938	-0.957	61.269	0.017	0.017	0.000	0.000	0.000	0.000
222	A	249	ASP	-1	-0.952	-0.975	64.070	0.014	0.014	0.000	0.000	0.000	0.000
223	A	250	LEU	0	-0.054	-0.018	61.445	0.000	0.000	0.000	0.000	0.000	0.000
224	A	251	LEU	0	-0.025	-0.018	65.457	0.000	0.000	0.000	0.000	0.000	0.000
225	A	252	VAL	0	-0.017	0.011	67.207	0.000	0.000	0.000	0.000	0.000	0.000
226	A	253	ASN	0	-0.002	-0.006	69.318	0.000	0.000	0.000	0.000	0.000	0.000
227	A	254	ASP	-1	-0.802	-0.908	71.213	0.007	0.007	0.000	0.000	0.000	0.000
228	A	255	GLY	0	-0.004	-0.010	71.657	0.000	0.000	0.000	0.000	0.000	0.000
229	A	256	THR	0	-0.040	0.001	66.565	0.000	0.000	0.000	0.000	0.000	0.000
230	A	257	SER	0	-0.031	-0.027	65.491	0.000	0.000	0.000	0.000	0.000	0.000
231	A	258	ILE	0	-0.037	-0.014	60.465	0.000	0.000	0.000	0.000	0.000	0.000
232	A	259	SER	0	-0.016	-0.012	60.611	0.000	0.000	0.000	0.000	0.000	0.000
233	A	260	ASN	0	0.018	-0.002	57.886	0.000	0.000	0.000	0.000	0.000	0.000
234	A	261	THR	0	-0.009	0.003	53.628	0.000	0.000	0.000	0.000	0.000	0.000
235	A	262	PRO	0	-0.048	-0.016	55.069	0.001	0.001	0.000	0.000	0.000	0.000
236	A	263	PHE	0	0.024	0.017	51.763	0.001	0.001	0.000	0.000	0.000	0.000
237	A	264	VAL	0	0.039	0.021	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	265	HIS	0	-0.037	-0.020	46.365	0.002	0.002	0.000	0.000	0.000	0.000
239	A	266	TYR	0	-0.031	-0.057	42.562	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	267	VAL	0	-0.012	-0.008	44.265	0.000	0.000	0.000	0.000	0.000	0.000
241	A	268	MET	0	-0.007	0.002	37.064	0.000	0.000	0.000	0.000	0.000	0.000
242	A	269	GLU	-1	-0.783	-0.906	41.189	0.007	0.007	0.000	0.000	0.000	0.000
243	A	270	ASN	0	-0.054	-0.041	42.927	0.000	0.000	0.000	0.000	0.000	0.000
244	A	271	MET	0	-0.075	-0.052	45.752	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	272	LYS	1	0.837	0.902	40.649	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	273	SER	0	-0.028	0.006	46.919	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	274	ASP	-1	-0.923	-0.959	48.436	0.004	0.004	0.000	0.000	0.000	0.000
248	A	275	ASP	-1	-0.952	-0.961	50.345	0.010	0.010	0.000	0.000	0.000	0.000
249	A	276	HIS	1	0.907	0.937	50.449	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	277	THR	0	0.036	0.027	48.971	0.000	0.000	0.000	0.000	0.000	0.000
251	A	278	MET	0	-0.055	-0.034	51.336	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	279	ILE	0	-0.013	0.010	53.946	0.001	0.001	0.000	0.000	0.000	0.000
253	A	280	ALA	0	0.026	0.005	56.094	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	281	VAL	0	0.012	-0.013	58.044	0.001	0.001	0.000	0.000	0.000	0.000
255	A	282	LYS	1	0.949	1.009	60.913	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	283	ALA	0	0.023	0.004	63.210	0.000	0.000	0.000	0.000	0.000	0.000
257	A	284	THR	0	-0.001	-0.006	66.352	0.000	0.000	0.000	0.000	0.000	0.000
258	A	285	LEU	0	-0.039	0.015	69.875	0.000	0.000	0.000	0.000	0.000	0.000
259	A	286	ARG	1	0.958	0.967	72.394	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	287	GLY	0	0.064	0.031	75.212	0.000	0.000	0.000	0.000	0.000	0.000
261	A	288	ASN	0	-0.005	-0.006	78.809	0.000	0.000	0.000	0.000	0.000	0.000
262	A	289	SER	0	-0.075	-0.038	82.234	0.000	0.000	0.000	0.000	0.000	0.000
263	A	290	SER	0	-0.005	0.002	84.768	0.000	0.000	0.000	0.000	0.000	0.000
264	A	291	TYR	0	-0.031	-0.029	80.805	0.000	0.000	0.000	0.000	0.000	0.000
265	A	292	GLN	0	-0.050	-0.050	78.238	0.000	0.000	0.000	0.000	0.000	0.000
266	A	293	ASP	-1	-0.866	-0.924	74.009	0.010	0.010	0.000	0.000	0.000	0.000
267	A	294	HIS	0	0.001	0.009	72.797	0.000	0.000	0.000	0.000	0.000	0.000
268	A	295	THR	0	-0.026	-0.044	67.487	0.000	0.000	0.000	0.000	0.000	0.000
269	A	296	LYS	1	0.824	0.916	67.461	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	297	ILE	0	-0.001	0.002	60.800	0.001	0.001	0.000	0.000	0.000	0.000
271	A	298	PHE	0	-0.018	0.001	63.050	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	299	THR	0	-0.001	-0.014	58.700	0.000	0.000	0.000	0.000	0.000	0.000
273	A	300	ALA	0	0.053	0.027	58.690	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	301	VAL	0	-0.018	-0.003	54.697	0.001	0.001	0.000	0.000	0.000	0.000
275	A	302	ILE	0	0.021	0.010	52.106	0.000	0.000	0.000	0.000	0.000	0.000
276	A	303	ASN	0	-0.022	-0.035	51.166	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	304	ALA	0	0.028	0.013	54.303	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	305	GLY	0	0.012	0.007	56.580	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	306	GLY	0	0.041	0.022	54.094	0.000	0.000	0.000	0.000	0.000	0.000
280	A	307	LEU	0	-0.034	-0.027	51.887	0.000	0.000	0.000	0.000	0.000	0.000
281	A	308	GLN	0	-0.080	-0.039	55.338	0.000	0.000	0.000	0.000	0.000	0.000
282	A	309	ASN	0	-0.045	-0.020	57.220	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	310	GLY	0	-0.020	0.005	56.457	0.000	0.000	0.000	0.000	0.000	0.000
284	A	311	TYR	0	-0.015	-0.002	51.687	0.000	0.000	0.000	0.000	0.000	0.000
285	A	312	ASP	-1	-0.822	-0.920	46.725	0.002	0.002	0.000	0.000	0.000	0.000
286	A	313	HIS	0	-0.014	0.004	48.100	0.000	0.000	0.000	0.000	0.000	0.000
287	A	314	ASN	0	0.022	0.025	50.284	0.000	0.000	0.000	0.000	0.000	0.000
288	A	315	PHE	0	-0.014	-0.016	49.699	0.000	0.000	0.000	0.000	0.000	0.000
289	A	316	ILE	0	0.014	0.019	45.568	0.000	0.000	0.000	0.000	0.000	0.000
290	A	317	ARG	1	0.893	0.925	41.496	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	318	ARG	1	0.807	0.908	34.377	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	319	ASN	0	-0.021	-0.018	39.658	0.000	0.000	0.000	0.000	0.000	0.000
293	A	320	TYR	0	-0.014	0.001	41.592	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	321	VAL	0	0.008	0.013	45.459	0.001	0.001	0.000	0.000	0.000	0.000
295	A	322	TYR	0	-0.012	-0.026	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	323	ARG	1	0.859	0.920	51.345	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	324	LEU	0	0.015	0.001	54.048	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	325	ARG	1	0.921	0.963	57.117	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	326	ILE	0	0.038	0.016	59.419	0.000	0.000	0.000	0.000	0.000	0.000
300	A	327	TYR	0	-0.064	-0.044	63.005	0.000	0.000	0.000	0.000	0.000	0.000
301	A	328	PHE	0	0.049	0.036	65.038	0.000	0.000	0.000	0.000	0.000	0.000
302	A	329	ASP	-1	-0.855	-0.957	69.328	0.006	0.006	0.000	0.000	0.000	0.000
303	A	330	GLY	0	-0.023	-0.025	72.654	0.000	0.000	0.000	0.000	0.000	0.000
304	A	331	GLU	-1	-0.902	-0.940	72.841	0.005	0.005	0.000	0.000	0.000	0.000
305	A	332	SER	0	-0.059	-0.011	70.157	0.000	0.000	0.000	0.000	0.000	0.000
306	A	333	PHE	0	-0.030	-0.034	69.248	0.000	0.000	0.000	0.000	0.000	0.000
307	A	334	ASP	-1	-0.855	-0.923	73.691	0.007	0.007	0.000	0.000	0.000	0.000
308	A	335	ASN	0	-0.036	-0.018	77.046	0.001	0.001	0.000	0.000	0.000	0.000
309	A	336	ILE	0	0.024	0.017	75.936	0.000	0.000	0.000	0.000	0.000	0.000
310	A	337	PRO	0	0.011	0.000	80.492	0.000	0.000	0.000	0.000	0.000	0.000
311	A	338	VAL	0	0.017	0.024	83.031	0.000	0.000	0.000	0.000	0.000	0.000
312	A	339	THR	0	-0.021	-0.014	82.858	0.000	0.000	0.000	0.000	0.000	0.000
313	A	340	PRO	0	-0.025	-0.012	84.767	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	NME	0	-0.006	0.012	85.527	0.000	0.000	0.000	0.000	0.000	0.000
315	A	347	ACE	0	0.008	-0.011	73.088	0.000	0.000	0.000	0.000	0.000	0.000
316	A	348	PRO	0	-0.056	-0.041	70.862	0.000	0.000	0.000	0.000	0.000	0.000
317	A	349	GLU	-1	-0.930	-0.946	65.288	0.013	0.013	0.000	0.000	0.000	0.000
318	A	350	PRO	0	-0.035	-0.025	65.237	0.000	0.000	0.000	0.000	0.000	0.000
319	A	351	GLU	-1	-0.900	-0.943	65.835	0.009	0.009	0.000	0.000	0.000	0.000
320	A	352	VAL	0	-0.022	-0.017	61.605	0.000	0.000	0.000	0.000	0.000	0.000
321	A	353	ASP	-1	-0.835	-0.908	64.850	0.007	0.007	0.000	0.000	0.000	0.000
322	A	354	THR	0	0.005	-0.009	61.888	0.000	0.000	0.000	0.000	0.000	0.000
323	A	355	ASN	0	-0.079	-0.026	62.899	0.000	0.000	0.000	0.000	0.000	0.000
324	A	356	LEU	0	0.019	0.023	61.169	0.000	0.000	0.000	0.000	0.000	0.000
325	A	357	ASN	0	0.000	-0.001	63.371	0.000	0.000	0.000	0.000	0.000	0.000
326	A	358	ILE	0	0.009	-0.014	57.955	0.000	0.000	0.000	0.000	0.000	0.000
327	A	359	ALA	0	-0.063	-0.024	60.993	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	360	VAL	0	-0.011	-0.011	54.326	0.001	0.001	0.000	0.000	0.000	0.000
329	A	361	GLN	0	-0.018	0.008	54.812	0.000	0.000	0.000	0.000	0.000	0.000
330	A	362	VAL	0	-0.012	0.007	49.882	0.001	0.001	0.000	0.000	0.000	0.000
331	A	363	VAL	0	-0.051	-0.025	49.784	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	364	GLY	0	0.044	0.019	46.599	0.000	0.000	0.000	0.000	0.000	0.000
333	A	365	TRP	0	-0.027	-0.016	42.276	0.000	0.000	0.000	0.000	0.000	0.000
334	A	366	GLY	0	-0.006	-0.006	42.616	0.001	0.001	0.000	0.000	0.000	0.000
335	A	367	PRO	0	0.033	0.028	40.842	0.000	0.000	0.000	0.000	0.000	0.000
336	A	368	VAL	0	0.007	-0.005	43.842	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	369	MET	0	-0.084	-0.046	44.163	0.001	0.001	0.000	0.000	0.000	0.000
338	A	370	GLN	0	0.034	0.018	38.037	0.000	0.000	0.000	0.000	0.000	0.000
339	A	371	HIS	0	0.005	-0.008	37.526	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	372	NME	0	0.009	0.020	38.223	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ACE )