FMO DATABASE

FMODB ID: PGQJ1

Calculation Name: 3SEE-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SEE

Chain ID: A

ChEMBL ID:

UniProt ID: Q89ZG6

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2542983.721755
FMO2-HF: Nuclear repulsion	2459632.734315
FMO2-HF: Total energy	-83350.98744
FMO2-MP2: Total energy	-83594.852149

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:19:ACE)

Summations of interaction energy for fragment #1(A:19: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.
-0.476	0.867	0.731	-0.928	-1.146	0.002

Interaction energy analysis for fragmet #1(A:19:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.007

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	21	ASN	0	0.017	0.008	3.841	0.912	1.848	-0.012	-0.407	-0.517	-0.001
4	A	22	LEU	0	0.037	0.011	5.699	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	23	ILE	0	-0.066	-0.017	8.667	0.106	0.106	0.000	0.000	0.000	0.000
6	A	24	LYS	1	0.953	0.983	10.490	0.451	0.451	0.000	0.000	0.000	0.000
7	A	25	ASN	0	0.019	-0.009	14.108	0.046	0.046	0.000	0.000	0.000	0.000
8	A	26	GLU	-1	-0.886	-0.932	13.112	-0.431	-0.431	0.000	0.000	0.000	0.000
9	A	27	LYS	1	0.904	0.942	14.724	0.379	0.379	0.000	0.000	0.000	0.000
10	A	28	PHE	0	-0.024	-0.005	18.439	0.024	0.024	0.000	0.000	0.000	0.000
11	A	29	ALA	0	0.017	0.021	20.198	0.017	0.017	0.000	0.000	0.000	0.000
12	A	30	THR	0	-0.031	-0.001	21.499	0.011	0.011	0.000	0.000	0.000	0.000
13	A	31	GLU	-1	-0.889	-0.948	23.256	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	32	VAL	0	-0.040	-0.023	22.694	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	33	THR	0	0.041	0.002	25.660	0.007	0.007	0.000	0.000	0.000	0.000
16	A	34	ASN	0	0.006	0.017	25.129	0.015	0.015	0.000	0.000	0.000	0.000
17	A	35	LYS	1	0.933	0.980	27.177	0.046	0.046	0.000	0.000	0.000	0.000
18	A	36	VAL	0	-0.005	-0.001	26.395	0.001	0.001	0.000	0.000	0.000	0.000
19	A	37	THR	0	-0.019	-0.019	29.405	0.002	0.002	0.000	0.000	0.000	0.000
20	A	38	ASN	0	0.042	0.004	28.522	0.004	0.004	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.060	0.031	23.836	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	40	SER	0	0.032	-0.012	24.463	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	41	LYS	1	0.854	0.927	26.122	0.037	0.037	0.000	0.000	0.000	0.000
24	A	42	ALA	0	-0.024	0.015	23.014	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	43	THR	0	0.043	0.022	21.002	0.011	0.011	0.000	0.000	0.000	0.000
26	A	44	ALA	0	-0.017	-0.008	17.047	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	45	GLY	0	-0.003	0.003	15.434	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	46	GLU	-1	-0.912	-0.950	16.356	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	47	TRP	0	-0.055	-0.050	16.904	0.021	0.021	0.000	0.000	0.000	0.000
30	A	48	PHE	0	-0.021	-0.006	20.928	0.008	0.008	0.000	0.000	0.000	0.000
31	A	49	ILE	0	-0.004	-0.005	24.125	0.004	0.004	0.000	0.000	0.000	0.000
32	A	50	MET	0	-0.035	0.004	27.003	0.003	0.003	0.000	0.000	0.000	0.000
33	A	51	ASN	0	0.026	-0.025	28.738	0.004	0.004	0.000	0.000	0.000	0.000
34	A	52	ASN	0	-0.035	-0.026	32.269	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	53	GLU	-1	-0.839	-0.928	34.373	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	54	ALA	0	0.014	0.014	36.564	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	55	ASP	-1	-0.578	-0.643	39.421	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	56	GLY	0	0.059	0.040	39.991	0.002	0.002	0.000	0.000	0.000	0.000
39	A	57	VAL	0	0.016	0.054	36.787	0.000	0.000	0.000	0.000	0.000	0.000
40	A	58	THR	0	0.190	0.139	33.271	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	59	THR	0	0.085	-0.069	33.756	0.000	0.000	0.000	0.000	0.000	0.000
42	A	60	ILE	0	-0.015	0.037	27.538	0.000	0.000	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.001	-0.003	29.831	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	TRP	0	0.041	0.014	24.553	0.005	0.005	0.000	0.000	0.000	0.000
45	A	63	GLH	0	-0.081	-0.099	27.633	0.011	0.011	0.000	0.000	0.000	0.000
46	A	64	GLN	0	-0.013	-0.012	27.558	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	65	THR	0	-0.039	-0.037	26.762	0.007	0.007	0.000	0.000	0.000	0.000
48	A	66	GLY	0	0.016	0.022	29.753	0.007	0.007	0.000	0.000	0.000	0.000
49	A	67	ASP	-1	-0.842	-0.908	27.422	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	68	ALA	0	0.000	-0.023	26.775	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	69	LYS	1	0.888	0.943	21.526	0.094	0.094	0.000	0.000	0.000	0.000
52	A	70	TYR	0	-0.031	-0.014	19.548	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	71	PRO	0	0.044	0.046	22.770	0.007	0.007	0.000	0.000	0.000	0.000
54	A	72	ASN	0	0.051	0.040	23.141	0.017	0.017	0.000	0.000	0.000	0.000
55	A	73	ALA	0	-0.019	0.003	23.361	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	74	MET	0	-0.010	0.028	23.313	0.001	0.001	0.000	0.000	0.000	0.000
57	A	75	LYS	1	0.944	0.974	25.679	0.060	0.060	0.000	0.000	0.000	0.000
58	A	76	ILE	0	-0.015	-0.014	25.716	0.000	0.000	0.000	0.000	0.000	0.000
59	A	77	ASP	-1	-0.837	-0.908	29.851	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	78	ASN	0	-0.051	-0.043	32.389	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	79	SER	0	-0.014	-0.031	35.583	0.004	0.004	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.017	0.003	38.723	0.002	0.002	0.000	0.000	0.000	0.000
63	A	81	ALA	0	-0.043	-0.013	37.622	0.002	0.002	0.000	0.000	0.000	0.000
64	A	82	GLU	-1	-0.866	-0.919	39.778	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.833	0.906	38.342	0.016	0.016	0.000	0.000	0.000	0.000
66	A	84	ASN	0	0.029	0.015	34.896	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	85	THR	0	0.005	0.005	32.286	0.002	0.002	0.000	0.000	0.000	0.000
68	A	86	SER	0	-0.019	-0.015	33.143	0.004	0.004	0.000	0.000	0.000	0.000
69	A	87	TRP	0	0.082	0.034	27.328	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	88	TYR	0	0.031	0.015	28.188	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	89	LYS	1	0.863	0.943	30.046	0.011	0.011	0.000	0.000	0.000	0.000
72	A	90	ALA	0	0.022	0.010	30.346	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	91	PHE	0	-0.037	-0.021	24.057	0.004	0.004	0.000	0.000	0.000	0.000
74	A	92	LEU	0	0.008	0.023	21.328	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	93	GLY	0	0.042	0.009	21.243	0.007	0.007	0.000	0.000	0.000	0.000
76	A	94	GLN	0	0.024	0.014	14.985	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	95	ARG	1	0.757	0.848	17.523	0.075	0.075	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.017	-0.023	11.884	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	97	THR	0	0.030	-0.002	14.884	0.025	0.025	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.932	-0.963	10.178	-0.341	-0.341	0.000	0.000	0.000	0.000
81	A	99	GLY	0	-0.030	0.006	11.627	0.015	0.015	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.089	-0.048	9.920	0.021	0.021	0.000	0.000	0.000	0.000
83	A	101	GLU	-1	-0.882	-0.959	7.086	0.956	0.956	0.000	0.000	0.000	0.000
84	A	102	LYS	1	0.887	0.941	11.220	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	103	GLY	0	0.003	-0.001	11.141	0.067	0.067	0.000	0.000	0.000	0.000
86	A	104	ILE	0	-0.003	0.005	10.611	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	105	TYR	0	0.048	0.020	7.728	0.206	0.206	0.000	0.000	0.000	0.000
88	A	106	VAL	0	-0.072	-0.021	8.982	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	107	LEU	0	0.047	0.015	10.477	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.037	-0.037	12.309	0.018	0.018	0.000	0.000	0.000	0.000
91	A	109	PHE	0	-0.008	0.005	14.574	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	110	TYR	0	0.005	0.010	16.999	0.025	0.025	0.000	0.000	0.000	0.000
93	A	111	ALA	0	0.024	-0.005	20.500	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	112	LYS	1	0.946	0.993	23.872	0.060	0.060	0.000	0.000	0.000	0.000
95	A	113	ALA	0	0.027	0.010	27.482	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	114	LYS	1	0.975	1.006	30.575	0.029	0.029	0.000	0.000	0.000	0.000
97	A	115	GLU	-1	-0.847	-0.930	34.073	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	116	ALA	0	0.007	0.007	33.468	0.000	0.000	0.000	0.000	0.000	0.000
99	A	117	GLY	0	-0.039	-0.022	32.534	0.002	0.002	0.000	0.000	0.000	0.000
100	A	118	THR	0	-0.051	-0.037	30.540	0.003	0.003	0.000	0.000	0.000	0.000
101	A	119	PRO	0	-0.056	-0.027	28.616	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	120	VAL	0	-0.007	0.010	23.487	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	121	SER	0	-0.025	-0.047	23.966	0.007	0.007	0.000	0.000	0.000	0.000
104	A	122	VAL	0	0.012	0.020	18.021	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	123	TYR	0	-0.018	-0.025	20.794	0.011	0.011	0.000	0.000	0.000	0.000
106	A	124	ILE	0	0.023	0.013	14.877	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	125	LYS	1	0.821	0.923	19.111	0.009	0.009	0.000	0.000	0.000	0.000
108	A	126	GLN	0	0.053	0.021	20.615	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	127	THR	0	-0.074	-0.055	20.516	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	128	ASN	0	0.014	0.035	23.072	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.774	-0.840	25.747	0.027	0.027	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.868	-0.927	27.711	0.007	0.007	0.000	0.000	0.000	0.000
113	A	131	LYS	1	0.898	0.940	30.513	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	132	ASN	0	0.024	0.011	33.876	0.000	0.000	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.806	-0.895	35.262	0.021	0.021	0.000	0.000	0.000	0.000
116	A	134	ASN	0	-0.037	-0.030	38.653	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	135	GLY	0	0.004	0.009	38.689	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	136	LYS	1	0.850	0.931	36.146	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	137	LEU	0	-0.047	-0.032	31.132	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	ASN	0	0.038	0.023	28.985	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	THR	0	-0.124	-0.076	27.820	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	140	THR	0	0.018	0.000	22.901	0.006	0.006	0.000	0.000	0.000	0.000
123	A	141	PHE	0	-0.025	-0.032	21.871	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	142	PHE	0	0.066	0.031	16.002	0.009	0.009	0.000	0.000	0.000	0.000
125	A	143	MET	0	0.008	0.025	19.319	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.796	0.883	18.637	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	145	ARG	1	0.960	0.957	15.295	-0.266	-0.266	0.000	0.000	0.000	0.000
128	A	146	ASP	-1	-0.930	-0.966	18.908	0.122	0.122	0.000	0.000	0.000	0.000
129	A	147	TYR	0	-0.147	-0.053	21.948	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	148	ASP	-1	-0.756	-0.877	24.397	0.087	0.087	0.000	0.000	0.000	0.000
131	A	149	ALA	0	-0.036	-0.034	27.442	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	150	ASP	-1	-0.925	-0.952	30.274	0.058	0.058	0.000	0.000	0.000	0.000
133	A	151	ALA	0	-0.019	-0.009	30.150	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	152	GLN	0	-0.028	-0.010	26.517	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	153	PRO	0	0.060	0.038	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	154	ASN	0	-0.049	-0.048	33.809	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.019	0.000	28.602	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	156	SER	0	-0.010	-0.012	27.023	0.003	0.003	0.000	0.000	0.000	0.000
139	A	157	GLY	0	0.087	0.028	25.335	0.003	0.003	0.000	0.000	0.000	0.000
140	A	158	ALA	0	0.006	0.024	22.753	0.010	0.010	0.000	0.000	0.000	0.000
141	A	159	GLN	0	-0.044	-0.046	22.116	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	160	TYR	0	-0.010	0.004	21.052	0.004	0.004	0.000	0.000	0.000	0.000
143	A	161	ASN	0	0.020	0.018	23.154	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	162	PHE	0	0.012	0.009	23.411	0.007	0.007	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.959	0.978	25.507	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	164	ILE	0	0.042	0.027	26.119	0.002	0.002	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.890	0.948	28.370	0.003	0.003	0.000	0.000	0.000	0.000
148	A	166	ASP	-1	-0.827	-0.913	30.280	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	167	ALA	0	0.011	0.010	31.067	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.919	-0.962	31.926	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	169	LYS	1	0.862	0.918	28.110	0.020	0.020	0.000	0.000	0.000	0.000
152	A	170	TRP	0	-0.079	-0.042	23.732	0.001	0.001	0.000	0.000	0.000	0.000
153	A	171	THR	0	-0.057	-0.036	23.969	0.006	0.006	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.921	0.970	14.856	0.048	0.048	0.000	0.000	0.000	0.000
155	A	173	VAL	0	-0.001	0.005	19.276	0.016	0.016	0.000	0.000	0.000	0.000
156	A	174	VAL	0	-0.004	-0.020	14.924	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	175	VAL	0	0.008	0.009	15.837	0.007	0.007	0.000	0.000	0.000	0.000
158	A	176	TYR	0	0.012	0.001	11.574	0.025	0.025	0.000	0.000	0.000	0.000
159	A	177	TYR	0	-0.025	-0.016	13.933	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	178	ASP	-1	-0.830	-0.920	13.889	0.313	0.313	0.000	0.000	0.000	0.000
161	A	179	MET	0	-0.025	-0.007	12.284	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	180	GLY	0	0.004	0.005	15.096	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	181	GLN	0	-0.035	0.000	17.144	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	182	VAL	0	-0.009	-0.001	19.680	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	183	VAL	0	-0.022	-0.010	22.184	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	184	ASN	0	0.036	0.025	25.280	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.021	-0.007	27.741	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	186	ILE	0	0.009	0.014	26.658	0.004	0.004	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.021	0.003	28.540	0.001	0.001	0.000	0.000	0.000	0.000
170	A	188	SER	0	0.024	0.025	30.723	0.004	0.004	0.000	0.000	0.000	0.000
171	A	189	LYS	1	1.076	1.039	32.095	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	190	LYS	1	0.917	0.961	33.600	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	191	SER	0	-0.095	-0.059	35.167	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	192	ASN	0	0.028	0.006	33.072	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	193	PRO	0	-0.028	-0.024	35.427	0.003	0.003	0.000	0.000	0.000	0.000
176	A	194	ALA	0	0.033	0.030	35.801	0.002	0.002	0.000	0.000	0.000	0.000
177	A	195	LEU	0	-0.076	-0.014	29.075	0.002	0.002	0.000	0.000	0.000	0.000
178	A	196	GLU	-1	-0.963	-0.991	30.056	0.054	0.054	0.000	0.000	0.000	0.000
179	A	197	VAL	0	-0.027	-0.026	24.300	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	198	SER	0	-0.018	-0.007	24.955	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	199	ASP	-1	-0.844	-0.923	22.038	0.151	0.151	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.113	-0.071	18.099	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	201	ASP	-1	-0.817	-0.916	20.443	0.114	0.114	0.000	0.000	0.000	0.000
184	A	202	ASP	-1	-0.881	-0.950	18.365	0.189	0.189	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.959	-0.969	18.252	0.094	0.094	0.000	0.000	0.000	0.000
186	A	204	ALA	0	-0.050	-0.033	19.629	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	205	ALA	0	0.004	-0.014	19.348	0.001	0.001	0.000	0.000	0.000	0.000
188	A	206	ILE	0	-0.030	-0.014	18.340	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	207	LEU	0	-0.003	0.009	14.204	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	208	LYS	1	0.932	0.968	14.628	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.768	-0.845	16.756	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	210	CYS	0	-0.023	0.017	15.647	0.014	0.014	0.000	0.000	0.000	0.000
193	A	211	TYR	0	0.020	-0.001	17.870	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.008	0.014	14.842	0.023	0.023	0.000	0.000	0.000	0.000
195	A	213	ALA	0	0.011	0.011	18.152	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	214	ILE	0	0.007	0.003	18.021	0.011	0.011	0.000	0.000	0.000	0.000
197	A	215	LEU	0	-0.017	-0.016	22.154	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	216	GLY	0	0.066	0.019	25.853	0.002	0.002	0.000	0.000	0.000	0.000
199	A	217	GLN	0	-0.028	0.001	28.605	0.001	0.001	0.000	0.000	0.000	0.000
200	A	218	ASN	0	-0.007	0.001	31.517	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	LYS	1	0.930	0.957	34.174	0.005	0.005	0.000	0.000	0.000	0.000
202	A	220	GLY	0	0.012	0.006	37.461	0.001	0.001	0.000	0.000	0.000	0.000
203	A	221	GLY	0	0.015	0.041	34.042	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	222	VAL	0	-0.006	-0.014	32.054	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	223	VAL	0	-0.022	-0.015	26.281	0.002	0.002	0.000	0.000	0.000	0.000
206	A	224	GLU	-1	-0.868	-0.872	26.903	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	225	ILE	0	0.010	0.006	20.769	0.004	0.004	0.000	0.000	0.000	0.000
208	A	226	SER	0	-0.007	-0.038	20.750	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	227	ASP	-1	-0.894	-0.951	15.433	-0.246	-0.246	0.000	0.000	0.000	0.000
210	A	228	VAL	0	0.004	0.005	14.324	0.023	0.023	0.000	0.000	0.000	0.000
211	A	229	THR	0	-0.038	-0.023	8.980	-0.107	-0.107	0.000	0.000	0.000	0.000
212	A	230	LEU	0	0.022	0.018	9.668	0.100	0.100	0.000	0.000	0.000	0.000
213	A	231	LYS	1	0.891	0.956	2.516	-2.219	-1.951	0.745	-0.508	-0.505	0.003
214	A	232	LYS	1	0.980	1.009	4.577	-1.248	-1.175	-0.001	-0.010	-0.062	0.000
215	A	233	LYS	0	-0.013	-0.007	4.959	0.824	0.890	-0.001	-0.003	-0.062	0.000
216	A	234	NA+	1	0.159	0.397	37.421	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ACE)