FMO DATABASE

FMODB ID: 63QYZ

Calculation Name: 3S40-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S40

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1Q4

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3814125.286474
FMO2-HF: Nuclear repulsion	3706659.169555
FMO2-HF: Total energy	-107466.116919
FMO2-MP2: Total energy	-107782.473899

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
-1.171	-0.14	-0.007	-0.48	-0.544	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	A	4	THR	0	0.004	0.002	3.822	0.599	1.630	-0.007	-0.480	-0.544	-0.001
4	A	5	LYS	1	0.857	0.934	6.772	0.150	0.150	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.017	-0.028	9.957	0.117	0.117	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-1.008	-0.980	11.110	-0.632	-0.632	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.938	0.974	12.292	0.298	0.298	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.029	0.019	13.257	0.029	0.029	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.012	0.015	16.147	0.014	0.014	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.046	-0.018	19.131	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.012	-0.001	20.780	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.006	-0.009	23.937	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.046	0.030	26.291	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.023	-0.018	29.828	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.929	0.954	31.062	0.028	0.028	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.065	0.003	29.229	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.003	-0.014	29.950	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.028	-0.018	30.706	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.020	-0.004	31.541	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.775	-0.883	31.895	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.041	0.017	28.052	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.038	0.028	27.454	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.021	-0.020	26.733	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.029	-0.029	26.022	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.024	0.002	23.425	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.050	-0.020	21.979	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.876	0.937	21.362	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.001	-0.007	19.518	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.036	0.024	17.948	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.007	0.004	16.446	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.001	0.001	13.365	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.024	0.017	12.103	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.005	-0.010	12.414	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.080	-0.034	10.543	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.047	-0.010	7.847	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.023	-0.027	7.695	-0.180	-0.180	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.024	-0.007	8.161	0.065	0.065	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.933	-0.956	10.907	-0.246	-0.246	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.003	0.005	14.173	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.002	0.000	16.169	0.027	0.027	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.004	-0.004	19.382	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.013	0.005	22.165	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	HIS	0	0.002	-0.001	25.756	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.001	0.006	28.525	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.838	0.905	31.204	0.056	0.056	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.972	-0.989	34.798	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.002	-0.002	35.356	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.010	-0.003	35.508	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.790	-0.885	31.978	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.003	0.002	29.194	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.031	0.016	29.349	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.948	0.967	31.008	0.044	0.044	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.032	-0.032	26.877	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	CYS	0	-0.035	-0.007	26.161	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.012	-0.014	26.873	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.967	-0.959	27.650	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.042	-0.058	22.802	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.026	0.038	23.282	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.027	-0.010	23.486	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.837	0.916	22.286	0.120	0.120	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.048	-0.018	18.435	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.817	-0.906	15.036	-0.354	-0.354	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.066	-0.031	14.238	0.023	0.023	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.010	0.006	17.353	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.010	-0.014	15.918	0.015	0.015	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.026	0.014	20.403	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.034	-0.018	23.560	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.032	-0.017	25.024	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.010	0.008	28.605	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.798	-0.913	30.818	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.055	0.039	32.724	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.012	-0.007	29.015	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.021	0.009	27.289	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.024	0.019	29.416	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.788	-0.894	31.749	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.038	-0.019	26.921	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.009	0.007	29.024	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	ASN	0	0.007	-0.012	30.195	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.028	0.002	30.695	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.024	-0.021	24.879	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.009	0.007	28.927	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.034	-0.016	31.026	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.027	0.009	28.204	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.911	-0.955	30.057	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.053	-0.029	24.230	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.833	0.910	24.859	0.087	0.087	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.009	0.020	20.084	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.018	-0.012	17.065	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.009	0.019	19.636	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.012	-0.007	18.315	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.022	0.011	20.420	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.022	-0.014	19.406	0.009	0.009	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.023	-0.004	23.128	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.052	0.006	26.664	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.016	0.004	28.955	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.037	-0.008	32.221	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.020	0.001	34.067	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.002	0.010	28.893	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.692	-0.841	29.911	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.077	0.022	26.703	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.012	-0.004	25.323	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.868	0.910	25.891	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.003	0.023	28.013	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.004	0.015	22.887	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.026	0.009	23.179	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.020	-0.018	21.441	0.010	0.010	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.022	-0.007	20.684	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.015	-0.016	23.866	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.019	0.010	23.540	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.069	0.019	23.162	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.011	0.010	20.698	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.942	-0.987	18.994	0.104	0.104	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.010	0.008	18.644	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.011	0.014	17.347	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.924	0.948	14.414	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.002	0.002	13.736	0.020	0.020	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.032	0.020	13.944	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.000	0.002	9.679	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.842	0.922	9.597	-0.299	-0.299	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.791	-0.873	8.621	-0.498	-0.498	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.006	0.004	12.238	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.010	-0.007	15.151	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.871	0.945	17.556	0.018	0.018	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.022	-0.011	21.110	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.002	-0.011	24.115	0.009	0.009	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.757	-0.877	26.838	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.054	-0.026	29.578	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.028	0.031	32.236	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.943	0.957	36.004	0.040	0.040	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.038	0.020	38.584	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.007	0.000	42.018	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.058	-0.037	41.030	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.071	0.046	38.438	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.023	-0.012	34.294	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.017	0.000	35.334	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.011	-0.020	28.364	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.055	-0.039	32.906	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.030	-0.031	34.907	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	TRP	0	0.094	0.054	38.615	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.011	-0.022	41.859	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.029	0.034	45.041	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.013	-0.014	48.768	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	NME	0	-0.008	0.030	50.073	0.000	0.000	0.000	0.000	0.000	0.000
144	A	161	ACE	0	-0.029	-0.027	40.977	0.000	0.000	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.960	0.988	36.517	0.012	0.012	0.000	0.000	0.000	0.000
146	A	163	ILE	0	0.067	0.031	39.085	0.001	0.001	0.000	0.000	0.000	0.000
147	A	164	GLY	0	0.009	-0.006	41.199	0.002	0.002	0.000	0.000	0.000	0.000
148	A	165	TYR	0	-0.011	0.006	42.009	0.001	0.001	0.000	0.000	0.000	0.000
149	A	166	TYR	0	0.051	0.046	45.495	0.001	0.001	0.000	0.000	0.000	0.000
150	A	167	LEU	0	0.063	0.004	42.089	0.001	0.001	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.075	-0.047	46.409	0.001	0.001	0.000	0.000	0.000	0.000
152	A	169	THR	0	-0.044	-0.013	47.969	0.001	0.001	0.000	0.000	0.000	0.000
153	A	170	ILE	0	0.075	0.087	47.349	0.000	0.000	0.000	0.000	0.000	0.000
154	A	171	ARG	1	0.835	0.855	50.954	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.051	-0.034	53.778	0.000	0.000	0.000	0.000	0.000	0.000
156	A	173	VAL	0	-0.021	0.008	55.395	0.000	0.000	0.000	0.000	0.000	0.000
157	A	174	LYS	1	0.873	0.925	55.905	0.002	0.002	0.000	0.000	0.000	0.000
158	A	175	ASN	0	-0.026	-0.029	54.783	0.000	0.000	0.000	0.000	0.000	0.000
159	A	176	ALA	0	0.036	0.029	58.295	0.000	0.000	0.000	0.000	0.000	0.000
160	A	177	GLU	-1	-0.889	-0.927	57.924	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	178	THR	0	-0.061	-0.049	57.307	0.000	0.000	0.000	0.000	0.000	0.000
162	A	179	PHE	0	-0.028	-0.015	52.183	0.000	0.000	0.000	0.000	0.000	0.000
163	A	180	PRO	0	0.068	0.063	57.118	0.000	0.000	0.000	0.000	0.000	0.000
164	A	181	VAL	0	-0.052	-0.036	52.230	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	182	LYS	1	0.873	0.910	54.832	0.011	0.011	0.000	0.000	0.000	0.000
166	A	183	ILE	0	-0.035	-0.020	48.960	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	184	THR	0	0.024	0.005	50.036	0.001	0.001	0.000	0.000	0.000	0.000
168	A	185	TYR	0	-0.003	-0.015	46.463	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.765	-0.878	44.177	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	187	GLY	0	-0.054	-0.024	47.312	0.001	0.001	0.000	0.000	0.000	0.000
171	A	188	GLN	0	-0.035	-0.005	49.705	0.001	0.001	0.000	0.000	0.000	0.000
172	A	189	VAL	0	0.019	-0.012	51.994	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	190	TYR	0	-0.013	-0.003	52.453	0.001	0.001	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-0.856	-0.903	54.420	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	192	ASP	-1	-0.907	-0.959	56.546	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	193	GLU	-1	-0.856	-0.903	57.731	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	194	ALA	0	-0.040	-0.026	53.155	0.001	0.001	0.000	0.000	0.000	0.000
178	A	195	VAL	0	-0.011	-0.006	53.108	0.000	0.000	0.000	0.000	0.000	0.000
179	A	196	LEU	0	-0.061	-0.037	46.783	0.000	0.000	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.042	0.026	47.608	0.000	0.000	0.000	0.000	0.000	0.000
181	A	198	MET	0	-0.049	-0.032	41.631	0.000	0.000	0.000	0.000	0.000	0.000
182	A	199	VAL	0	0.035	0.020	40.546	0.001	0.001	0.000	0.000	0.000	0.000
183	A	200	GLY	0	-0.032	-0.011	38.711	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	201	ASN	0	-0.019	-0.019	31.944	0.001	0.001	0.000	0.000	0.000	0.000
185	A	202	GLY	0	0.005	0.004	32.384	0.000	0.000	0.000	0.000	0.000	0.000
186	A	203	GLU	-1	-0.859	-0.927	30.354	0.000	0.000	0.000	0.000	0.000	0.000
187	A	204	TYR	0	-0.107	-0.051	30.689	0.005	0.005	0.000	0.000	0.000	0.000
188	A	205	LEU	0	0.035	0.000	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	206	GLY	0	-0.049	-0.026	37.012	0.002	0.002	0.000	0.000	0.000	0.000
190	A	207	GLY	0	-0.068	-0.047	34.414	0.002	0.002	0.000	0.000	0.000	0.000
191	A	208	ILE	0	-0.061	-0.026	34.842	0.004	0.004	0.000	0.000	0.000	0.000
192	A	209	PRO	0	-0.026	-0.013	34.899	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	210	SER	0	0.034	0.016	36.152	0.000	0.000	0.000	0.000	0.000	0.000
194	A	211	PHE	0	0.013	0.000	38.119	0.001	0.001	0.000	0.000	0.000	0.000
195	A	212	ILE	0	-0.027	-0.010	39.887	0.000	0.000	0.000	0.000	0.000	0.000
196	A	213	PRO	0	0.007	0.003	39.410	0.000	0.000	0.000	0.000	0.000	0.000
197	A	214	ASN	0	-0.016	-0.029	36.190	0.000	0.000	0.000	0.000	0.000	0.000
198	A	215	VAL	0	0.024	0.050	35.412	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	216	LYS	1	0.887	0.937	31.460	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	217	CYS	0	-0.052	-0.020	28.374	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	218	ASP	-1	-0.832	-0.917	27.183	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	219	ASP	-1	-0.833	-0.912	29.817	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	220	GLY	0	-0.035	-0.014	32.754	0.000	0.000	0.000	0.000	0.000	0.000
204	A	221	THR	0	-0.125	-0.073	34.196	0.000	0.000	0.000	0.000	0.000	0.000
205	A	222	LEU	0	0.036	0.033	36.394	0.000	0.000	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.760	-0.865	38.556	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	224	ILE	0	-0.003	0.009	40.945	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	225	PHE	0	0.013	-0.015	44.057	0.002	0.002	0.000	0.000	0.000	0.000
209	A	226	VAL	0	0.004	0.004	45.990	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	227	VAL	0	-0.018	-0.006	49.079	0.001	0.001	0.000	0.000	0.000	0.000
211	A	228	LYS	1	0.930	0.962	51.557	0.002	0.002	0.000	0.000	0.000	0.000
212	A	229	SER	0	0.010	0.005	55.226	0.001	0.001	0.000	0.000	0.000	0.000
213	A	230	THR	0	-0.005	-0.003	58.009	0.000	0.000	0.000	0.000	0.000	0.000
214	A	231	GLY	0	0.027	0.012	54.475	0.001	0.001	0.000	0.000	0.000	0.000
215	A	232	ILE	0	-0.001	-0.009	53.390	0.001	0.001	0.000	0.000	0.000	0.000
216	A	233	GLN	0	-0.051	-0.039	53.162	0.000	0.000	0.000	0.000	0.000	0.000
217	A	234	ALA	0	0.077	0.040	52.272	0.001	0.001	0.000	0.000	0.000	0.000
218	A	235	PHE	0	0.059	0.023	46.044	0.001	0.001	0.000	0.000	0.000	0.000
219	A	236	LYS	1	0.829	0.929	48.418	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.927	-0.947	48.710	0.007	0.007	0.000	0.000	0.000	0.000
221	A	238	TYR	0	-0.003	-0.004	45.086	0.001	0.001	0.000	0.000	0.000	0.000
222	A	239	ILE	0	-0.021	0.003	43.797	0.001	0.001	0.000	0.000	0.000	0.000
223	A	240	GLY	0	-0.033	-0.010	41.460	0.001	0.001	0.000	0.000	0.000	0.000
224	A	241	LYS	1	0.846	0.921	40.278	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	242	LYS	1	0.986	1.002	32.334	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	243	LEU	0	-0.007	-0.003	38.775	0.002	0.002	0.000	0.000	0.000	0.000
227	A	244	PHE	0	-0.034	-0.041	34.327	0.000	0.000	0.000	0.000	0.000	0.000
228	A	245	GLU	-1	-0.900	-0.933	40.279	0.007	0.007	0.000	0.000	0.000	0.000
229	A	246	ASP	-1	-0.872	-0.929	43.861	0.000	0.000	0.000	0.000	0.000	0.000
230	A	247	SER	0	-0.059	-0.030	46.620	0.001	0.001	0.000	0.000	0.000	0.000
231	A	248	ASN	0	0.005	-0.010	49.735	0.000	0.000	0.000	0.000	0.000	0.000
232	A	249	GLU	-1	-0.874	-0.931	50.485	0.001	0.001	0.000	0.000	0.000	0.000
233	A	250	ASN	0	-0.050	-0.029	52.948	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	251	ASP	-1	-0.839	-0.909	54.368	0.000	0.000	0.000	0.000	0.000	0.000
235	A	252	ILE	0	-0.042	-0.039	48.463	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	253	PHE	0	-0.012	0.017	49.493	0.000	0.000	0.000	0.000	0.000	0.000
237	A	254	HIS	1	0.760	0.851	41.700	0.002	0.002	0.000	0.000	0.000	0.000
238	A	255	VAL	0	0.001	0.015	45.531	0.001	0.001	0.000	0.000	0.000	0.000
239	A	256	LYS	1	0.789	0.889	37.258	0.007	0.007	0.000	0.000	0.000	0.000
240	A	257	ALA	0	-0.010	-0.007	41.760	0.000	0.000	0.000	0.000	0.000	0.000
241	A	258	LYS	1	0.876	0.930	36.423	0.024	0.024	0.000	0.000	0.000	0.000
242	A	259	SER	0	-0.063	-0.015	40.967	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	260	ILE	0	0.001	-0.006	42.619	0.002	0.002	0.000	0.000	0.000	0.000
244	A	261	HIS	0	-0.008	0.002	45.838	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	262	ILE	0	-0.044	-0.012	46.119	0.001	0.001	0.000	0.000	0.000	0.000
246	A	263	GLU	-1	-0.898	-0.963	50.375	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	264	THR	0	-0.048	-0.028	53.486	0.000	0.000	0.000	0.000	0.000	0.000
248	A	265	GLU	-1	-0.917	-0.948	56.042	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	266	GLU	-1	-0.952	-0.977	58.839	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	267	GLU	-1	-0.973	-0.969	54.051	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	268	LYS	1	0.888	0.947	52.837	0.011	0.011	0.000	0.000	0.000	0.000
252	A	269	GLU	-1	-0.922	-0.968	48.854	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	270	VAL	0	-0.073	-0.035	44.470	0.001	0.001	0.000	0.000	0.000	0.000
254	A	271	ASP	-1	-0.889	-0.937	42.715	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	272	THR	0	0.019	-0.007	39.197	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	273	ASP	-1	-0.726	-0.864	34.778	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	274	GLY	0	-0.099	-0.053	37.407	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	275	GLU	-1	-0.943	-0.986	38.757	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	276	SER	0	0.004	0.016	39.887	0.000	0.000	0.000	0.000	0.000	0.000
260	A	277	SER	0	0.013	-0.003	42.621	0.001	0.001	0.000	0.000	0.000	0.000
261	A	278	LEU	0	-0.035	-0.002	42.602	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	279	HIS	1	0.936	0.950	46.813	0.020	0.020	0.000	0.000	0.000	0.000
263	A	280	THR	0	-0.057	-0.002	49.923	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	281	PRO	0	0.052	0.013	51.620	0.000	0.000	0.000	0.000	0.000	0.000
265	A	282	CYS	0	-0.039	-0.024	45.603	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	283	GLN	0	-0.006	0.015	45.017	0.002	0.002	0.000	0.000	0.000	0.000
267	A	284	ILE	0	-0.035	-0.037	40.680	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.855	-0.920	39.696	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	286	LEU	0	0.014	0.005	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	287	LEU	0	-0.070	-0.029	32.853	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	288	GLN	0	0.008	-0.012	30.772	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	289	GLY	0	-0.022	-0.018	27.446	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	290	HIS	0	-0.063	-0.020	26.880	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	291	PHE	0	-0.006	-0.003	24.803	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	292	THR	0	0.059	0.039	20.149	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	293	MET	0	0.006	-0.007	20.870	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	294	ILE	0	-0.006	0.001	14.898	0.004	0.004	0.000	0.000	0.000	0.000
278	A	295	TYR	-1	-0.928	-0.982	18.259	0.013	0.013	0.000	0.000	0.000	0.000
279	A	296	ASN	0	0.007	-0.009	18.314	0.020	0.020	0.000	0.000	0.000	0.000
280	A	297	PRO	0	0.074	0.033	17.357	0.000	0.000	0.000	0.000	0.000	0.000
281	A	298	ALA	0	-0.080	-0.031	20.007	0.004	0.004	0.000	0.000	0.000	0.000
282	A	299	VAL	0	-0.104	-0.050	21.674	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	300	VAL	0	0.018	0.012	23.489	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	301	NME	0	-0.048	-0.003	22.820	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:2:ACE )