FMO DATABASE

FMODB ID: P599Z

Calculation Name: 2II2-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2II2

Chain ID: A

ChEMBL ID:

UniProt ID: Q4VPP2

Base Structure: X-ray

Registration Date: 2017-12-04

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. 1.20181213

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4665137.774303
FMO2-HF: Nuclear repulsion	4541607.895795
FMO2-HF: Total energy	-123529.878508
FMO2-MP2: Total energy	-123887.735214

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-0.253	0.908	-0.008	-0.561	-0.592	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.016

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	3	GLY	0	-0.001	0.000	3.810	0.352	1.513	-0.008	-0.561	-0.592
4	A	4	ASP	-1	-0.879	-0.936	5.012	0.199	0.199	0.000	0.000	0.000
5	A	5	ALA	0	-0.003	-0.009	5.818	0.102	0.102	0.000	0.000	0.000
6	A	6	ILE	0	-0.001	0.013	7.627	0.238	0.238	0.000	0.000	0.000
7	A	7	PRO	0	-0.008	-0.010	9.055	0.125	0.125	0.000	0.000	0.000
8	A	8	GLU	-1	-0.763	-0.830	9.885	-0.519	-0.519	0.000	0.000	0.000
9	A	9	VAL	0	0.028	0.003	11.652	0.088	0.088	0.000	0.000	0.000
10	A	10	LYS	1	0.842	0.902	13.581	0.284	0.284	0.000	0.000	0.000
11	A	11	ALA	0	0.025	0.012	15.378	0.046	0.046	0.000	0.000	0.000
12	A	12	ILE	0	-0.005	0.010	14.563	0.032	0.032	0.000	0.000	0.000
13	A	13	LEU	0	-0.022	-0.017	16.715	0.036	0.036	0.000	0.000	0.000
14	A	14	GLU	-1	-0.870	-0.926	19.508	-0.162	-0.162	0.000	0.000	0.000
15	A	15	ALA	0	-0.052	-0.011	20.994	0.022	0.022	0.000	0.000	0.000
16	A	16	LYS	1	0.810	0.902	22.521	0.155	0.155	0.000	0.000	0.000
17	A	17	ASN	0	0.032	0.030	20.452	0.013	0.013	0.000	0.000	0.000
18	A	18	GLU	-1	-0.833	-0.923	20.809	-0.167	-0.167	0.000	0.000	0.000
19	A	19	GLU	-1	-0.899	-0.942	21.807	-0.136	-0.136	0.000	0.000	0.000
20	A	20	GLU	-1	-0.917	-0.975	16.529	-0.238	-0.238	0.000	0.000	0.000
21	A	21	LEU	0	0.008	-0.001	16.249	-0.045	-0.045	0.000	0.000	0.000
22	A	22	VAL	0	-0.009	0.007	16.986	-0.044	-0.044	0.000	0.000	0.000
23	A	23	THR	0	-0.010	-0.008	16.999	-0.022	-0.022	0.000	0.000	0.000
24	A	24	PHE	0	-0.007	0.014	9.736	-0.029	-0.029	0.000	0.000	0.000
25	A	25	THR	0	-0.011	-0.029	12.363	-0.103	-0.103	0.000	0.000	0.000
26	A	26	SER	0	-0.085	-0.057	13.657	-0.019	-0.019	0.000	0.000	0.000
27	A	27	ARG	1	0.745	0.830	8.860	0.656	0.656	0.000	0.000	0.000
28	A	28	TRP	0	-0.003	0.024	4.888	-0.080	-0.080	0.000	0.000	0.000
29	A	29	SER	0	-0.024	-0.018	9.877	0.147	0.147	0.000	0.000	0.000
30	A	30	ALA	0	0.017	-0.009	11.771	-0.075	-0.075	0.000	0.000	0.000
31	A	31	GLU	-1	-0.922	-0.956	10.545	-0.273	-0.273	0.000	0.000	0.000
32	A	32	GLU	-1	-0.802	-0.910	6.694	-0.809	-0.809	0.000	0.000	0.000
33	A	33	ARG	1	0.836	0.930	8.874	0.224	0.224	0.000	0.000	0.000
34	A	34	LYS	1	0.950	0.983	11.387	0.246	0.246	0.000	0.000	0.000
35	A	35	GLU	-1	-0.874	-0.924	7.325	-0.631	-0.631	0.000	0.000	0.000
36	A	36	LEU	0	0.018	0.015	7.430	-0.004	-0.004	0.000	0.000	0.000
37	A	37	ARG	1	0.894	0.948	8.753	0.509	0.509	0.000	0.000	0.000
38	A	38	THR	0	-0.045	-0.017	10.983	0.105	0.105	0.000	0.000	0.000
39	A	39	GLN	0	0.042	0.016	4.805	-0.076	-0.076	0.000	0.000	0.000
40	A	40	PHE	0	0.014	0.009	9.699	0.109	0.109	0.000	0.000	0.000
41	A	41	GLN	0	-0.002	0.007	11.691	0.075	0.075	0.000	0.000	0.000
42	A	42	ASP	-1	-0.992	-0.985	11.839	-0.136	-0.136	0.000	0.000	0.000
43	A	43	THR	0	-0.018	-0.003	10.629	0.046	0.046	0.000	0.000	0.000
44	A	44	THR	0	-0.076	-0.061	13.025	0.065	0.065	0.000	0.000	0.000
45	A	45	GLY	0	-0.002	0.010	15.806	0.033	0.033	0.000	0.000	0.000
46	A	46	LEU	0	-0.113	-0.056	17.336	0.025	0.025	0.000	0.000	0.000
47	A	47	GLU	-1	-0.829	-0.923	16.948	-0.288	-0.288	0.000	0.000	0.000
48	A	48	PHE	0	0.033	0.009	14.150	0.011	0.011	0.000	0.000	0.000
49	A	49	ILE	0	0.029	0.027	16.999	0.011	0.011	0.000	0.000	0.000
50	A	50	ALA	0	-0.025	-0.013	19.746	0.019	0.019	0.000	0.000	0.000
51	A	51	PHE	0	-0.010	-0.009	17.942	0.025	0.025	0.000	0.000	0.000
52	A	52	LEU	0	0.034	0.015	17.958	0.016	0.016	0.000	0.000	0.000
53	A	53	LYS	1	0.965	0.972	20.566	0.186	0.186	0.000	0.000	0.000
54	A	54	LYS	1	0.891	0.969	23.829	0.150	0.150	0.000	0.000	0.000
55	A	55	CYS	0	-0.114	-0.042	21.742	0.017	0.017	0.000	0.000	0.000
56	A	56	ILE	0	-0.024	-0.006	21.857	0.013	0.013	0.000	0.000	0.000
57	A	57	LYS	1	0.930	0.972	25.032	0.120	0.120	0.000	0.000	0.000
58	A	58	ASN	0	0.043	0.022	28.339	-0.001	-0.001	0.000	0.000	0.000
59	A	59	GLY	0	0.044	0.005	29.736	0.008	0.008	0.000	0.000	0.000
60	A	60	PRO	0	0.040	0.031	29.053	-0.008	-0.008	0.000	0.000	0.000
61	A	61	TYR	0	0.012	-0.005	21.782	-0.015	-0.015	0.000	0.000	0.000
62	A	62	GLU	-1	-0.911	-0.964	24.594	-0.165	-0.165	0.000	0.000	0.000
63	A	63	ASP	-1	-0.918	-0.956	24.375	-0.143	-0.143	0.000	0.000	0.000
64	A	64	VAL	0	-0.039	-0.026	23.305	-0.009	-0.009	0.000	0.000	0.000
65	A	65	MET	0	-0.022	0.007	18.821	-0.027	-0.027	0.000	0.000	0.000
66	A	66	ALA	0	-0.027	-0.024	20.058	-0.028	-0.028	0.000	0.000	0.000
67	A	67	LEU	0	-0.050	-0.024	21.514	-0.006	-0.006	0.000	0.000	0.000
68	A	68	GLY	0	0.005	0.009	20.135	-0.004	-0.004	0.000	0.000	0.000
69	A	69	TRP	0	-0.070	-0.052	11.499	-0.038	-0.038	0.000	0.000	0.000
70	A	70	ASP	-1	-0.856	-0.907	16.628	-0.262	-0.262	0.000	0.000	0.000
71	A	71	CYS	0	-0.087	-0.036	17.626	-0.013	-0.013	0.000	0.000	0.000
72	A	72	ASN	0	0.046	0.017	19.559	0.036	0.036	0.000	0.000	0.000
73	A	73	ILE	0	0.019	-0.003	22.432	0.013	0.013	0.000	0.000	0.000
74	A	74	SER	0	-0.043	-0.026	22.517	0.018	0.018	0.000	0.000	0.000
75	A	75	ALA	0	0.037	0.019	23.225	0.011	0.011	0.000	0.000	0.000
76	A	76	ARG	1	0.830	0.906	25.047	0.122	0.122	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.009	27.804	0.010	0.010	0.000	0.000	0.000
78	A	78	ASN	0	-0.054	-0.032	25.375	0.018	0.018	0.000	0.000	0.000
79	A	79	VAL	0	-0.015	0.000	28.476	0.007	0.007	0.000	0.000	0.000
80	A	80	ILE	0	0.023	0.016	30.915	0.007	0.007	0.000	0.000	0.000
81	A	81	LYS	1	0.950	0.970	32.520	0.081	0.081	0.000	0.000	0.000
82	A	82	LYS	1	0.920	0.957	32.061	0.106	0.106	0.000	0.000	0.000
83	A	83	ALA	0	-0.022	-0.009	34.526	0.004	0.004	0.000	0.000	0.000
84	A	84	MET	0	0.021	0.017	36.750	0.003	0.003	0.000	0.000	0.000
85	A	85	LYS	1	0.887	0.981	36.737	0.076	0.076	0.000	0.000	0.000
86	A	86	ASN	0	-0.042	-0.041	39.340	0.005	0.005	0.000	0.000	0.000
87	A	87	VAL	0	0.011	0.012	42.263	0.001	0.001	0.000	0.000	0.000
88	A	88	ASN	0	-0.009	-0.006	41.345	-0.005	-0.005	0.000	0.000	0.000
89	A	89	ASP	-1	-0.831	-0.904	37.252	-0.073	-0.073	0.000	0.000	0.000
90	A	90	PHE	0	0.038	-0.017	38.586	-0.003	-0.003	0.000	0.000	0.000
91	A	91	ARG	1	0.940	0.983	37.576	0.060	0.060	0.000	0.000	0.000
92	A	92	ALA	0	-0.007	-0.001	34.086	-0.003	-0.003	0.000	0.000	0.000
93	A	93	ILE	0	0.010	-0.004	34.310	-0.004	-0.004	0.000	0.000	0.000
94	A	94	HIS	0	-0.031	-0.025	35.842	-0.002	-0.002	0.000	0.000	0.000
95	A	95	ASP	-1	-0.755	-0.840	32.146	-0.085	-0.085	0.000	0.000	0.000
96	A	96	VAL	0	-0.045	-0.024	30.461	-0.003	-0.003	0.000	0.000	0.000
97	A	97	VAL	0	-0.017	-0.023	32.325	-0.001	-0.001	0.000	0.000	0.000
98	A	98	LEU	0	-0.030	-0.009	35.041	0.004	0.004	0.000	0.000	0.000
99	A	99	ILE	0	-0.029	-0.005	30.817	0.003	0.003	0.000	0.000	0.000
100	A	100	ALA	0	-0.017	-0.005	30.933	-0.008	-0.008	0.000	0.000	0.000
101	A	101	THR	0	-0.007	0.015	29.593	0.007	0.007	0.000	0.000	0.000
102	A	102	PRO	0	0.029	-0.009	32.313	-0.002	-0.002	0.000	0.000	0.000
103	A	103	ASP	-1	-0.820	-0.900	28.069	-0.073	-0.073	0.000	0.000	0.000
104	A	104	GLU	-1	-0.838	-0.922	26.892	-0.101	-0.101	0.000	0.000	0.000
105	A	105	ARG	1	0.841	0.918	29.501	0.048	0.048	0.000	0.000	0.000
106	A	106	LEU	0	-0.033	-0.010	32.089	0.000	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.886	0.922	25.110	0.083	0.083	0.000	0.000	0.000
108	A	108	LEU	0	0.015	0.012	29.259	-0.005	-0.005	0.000	0.000	0.000
109	A	109	ALA	0	-0.016	-0.004	30.395	0.000	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.025	-0.021	30.318	-0.003	-0.003	0.000	0.000	0.000
111	A	111	ALA	0	0.040	0.021	27.591	0.000	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.082	-0.083	29.323	-0.005	-0.005	0.000	0.000	0.000
113	A	113	LYS	1	0.874	0.951	32.170	0.054	0.054	0.000	0.000	0.000
114	A	114	GLU	-1	-0.960	-0.974	28.453	-0.075	-0.075	0.000	0.000	0.000
115	A	115	LYS	1	0.894	0.961	28.035	0.112	0.112	0.000	0.000	0.000
116	A	116	THR	0	-0.089	-0.066	30.896	0.002	0.002	0.000	0.000	0.000
117	A	117	GLY	0	0.015	0.024	34.515	0.003	0.003	0.000	0.000	0.000
118	A	118	ASN	0	-0.058	-0.030	36.535	0.005	0.005	0.000	0.000	0.000
119	A	119	ASP	-1	-0.883	-0.947	36.988	-0.054	-0.054	0.000	0.000	0.000
120	A	120	LEU	0	0.019	0.004	34.806	0.001	0.001	0.000	0.000	0.000
121	A	121	LEU	0	0.015	-0.002	37.975	0.001	0.001	0.000	0.000	0.000
122	A	122	GLN	0	0.025	0.015	41.188	0.002	0.002	0.000	0.000	0.000
123	A	123	ASP	-1	-0.730	-0.835	39.106	-0.059	-0.059	0.000	0.000	0.000
124	A	124	PHE	0	-0.039	-0.040	37.708	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.055	-0.035	42.855	0.002	0.002	0.000	0.000	0.000
126	A	126	ASP	-1	-0.919	-0.958	45.197	-0.041	-0.041	0.000	0.000	0.000
127	A	127	GLN	0	-0.062	-0.032	41.247	0.000	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.068	-0.021	41.358	-0.001	-0.001	0.000	0.000	0.000
129	A	129	PRO	0	0.034	0.017	46.003	0.001	0.001	0.000	0.000	0.000
130	A	130	LEU	0	-0.021	-0.009	47.627	-0.001	-0.001	0.000	0.000	0.000
131	A	131	THR	0	-0.013	-0.001	50.186	0.001	0.001	0.000	0.000	0.000
132	A	132	SER	0	0.032	0.027	48.045	0.001	0.001	0.000	0.000	0.000
133	A	133	ALA	0	0.088	0.040	47.739	-0.001	-0.001	0.000	0.000	0.000
134	A	134	ALA	0	0.018	0.010	44.285	-0.001	-0.001	0.000	0.000	0.000
135	A	135	SER	0	0.036	0.015	43.976	-0.002	-0.002	0.000	0.000	0.000
136	A	136	TYR	0	0.065	0.010	45.186	-0.001	-0.001	0.000	0.000	0.000
137	A	137	LEU	0	-0.032	-0.014	41.893	0.000	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.052	-0.005	40.573	-0.003	-0.003	0.000	0.000	0.000
139	A	139	HIS	0	-0.006	-0.017	40.951	-0.001	-0.001	0.000	0.000	0.000
140	A	140	LEU	0	-0.027	-0.028	42.915	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.017	0.035	38.457	0.001	0.001	0.000	0.000	0.000
142	A	142	ILE	0	-0.038	-0.026	36.951	-0.001	-0.001	0.000	0.000	0.000
143	A	143	ARG	1	0.918	0.967	39.378	0.039	0.039	0.000	0.000	0.000
144	A	144	GLU	-1	-0.882	-0.931	42.515	-0.033	-0.033	0.000	0.000	0.000
145	A	145	ASN	0	-0.004	0.013	40.774	-0.005	-0.005	0.000	0.000	0.000
146	A	146	ARG	1	0.905	0.939	37.236	0.046	0.046	0.000	0.000	0.000
147	A	147	THR	0	-0.068	-0.034	42.723	0.001	0.001	0.000	0.000	0.000
148	A	148	PRO	0	-0.024	-0.012	45.380	0.000	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.797	0.880	47.531	0.030	0.030	0.000	0.000	0.000
150	A	150	GLY	0	-0.031	-0.010	50.943	0.001	0.001	0.000	0.000	0.000
151	A	151	SER	0	-0.031	-0.014	52.685	0.001	0.001	0.000	0.000	0.000
152	A	152	VAL	0	0.040	0.024	50.217	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.046	-0.050	52.856	-0.001	-0.001	0.000	0.000	0.000
154	A	154	SER	0	0.058	0.021	56.049	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.777	-0.877	51.492	-0.026	-0.026	0.000	0.000	0.000
156	A	156	ALA	0	-0.007	-0.013	52.805	-0.001	-0.001	0.000	0.000	0.000
157	A	157	GLU	-1	-0.895	-0.955	53.724	-0.021	-0.021	0.000	0.000	0.000
158	A	158	VAL	0	-0.020	0.009	53.977	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.005	-0.002	49.189	-0.001	-0.001	0.000	0.000	0.000
160	A	160	LYS	1	0.873	0.929	53.446	0.021	0.021	0.000	0.000	0.000
161	A	161	HIS	0	0.027	0.005	56.148	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.018	-0.013	54.656	0.000	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.023	-0.019	50.278	-0.001	-0.001	0.000	0.000	0.000
164	A	164	ILE	0	-0.065	-0.028	54.528	0.000	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.839	-0.900	57.446	-0.022	-0.022	0.000	0.000	0.000
166	A	166	ALA	0	-0.060	-0.010	59.240	0.001	0.001	0.000	0.000	0.000
167	A	167	ASP	-1	-0.875	-0.935	60.509	-0.023	-0.023	0.000	0.000	0.000
168	A	168	GLU	-1	-0.995	-1.006	58.319	-0.029	-0.029	0.000	0.000	0.000
169	A	169	PRO	0	-0.052	-0.019	54.230	0.001	0.001	0.000	0.000	0.000
170	A	170	ASP	-1	-0.859	-0.924	55.315	-0.028	-0.028	0.000	0.000	0.000
171	A	171	HIS	0	0.072	0.026	50.971	-0.002	-0.002	0.000	0.000	0.000
172	A	172	GLU	-1	-0.844	-0.902	50.564	-0.033	-0.033	0.000	0.000	0.000
173	A	173	ALA	0	-0.016	-0.003	50.566	-0.001	-0.001	0.000	0.000	0.000
174	A	174	VAL	0	0.009	0.005	48.773	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.000	0.003	45.133	-0.001	-0.001	0.000	0.000	0.000
176	A	176	ARG	1	0.823	0.902	46.238	0.031	0.031	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	0.022	47.210	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.028	0.018	43.102	0.000	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.004	0.005	41.006	-0.001	-0.001	0.000	0.000	0.000
180	A	180	THR	0	-0.045	-0.028	42.309	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.011	-0.004	44.258	0.003	0.003	0.000	0.000	0.000
182	A	182	THR	0	0.024	0.019	41.979	-0.003	-0.003	0.000	0.000	0.000
183	A	183	ALA	0	0.046	0.002	38.898	0.000	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.942	-0.960	41.043	-0.028	-0.028	0.000	0.000	0.000
185	A	185	GLU	-1	-0.759	-0.872	43.480	-0.024	-0.024	0.000	0.000	0.000
186	A	186	TYR	0	-0.018	-0.053	43.208	0.001	0.001	0.000	0.000	0.000
187	A	187	LYS	1	0.967	0.988	41.571	0.030	0.030	0.000	0.000	0.000
188	A	188	GLU	-1	-0.930	-0.974	44.766	-0.023	-0.023	0.000	0.000	0.000
189	A	189	ILE	0	-0.025	-0.014	47.897	0.001	0.001	0.000	0.000	0.000
190	A	190	ASN	0	0.008	0.001	45.721	0.000	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.018	0.012	48.006	0.000	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.917	0.962	49.683	0.021	0.021	0.000	0.000	0.000
193	A	193	PHE	0	0.025	0.018	50.776	0.001	0.001	0.000	0.000	0.000
194	A	194	GLU	-1	-0.912	-0.947	47.831	-0.030	-0.030	0.000	0.000	0.000
195	A	195	VAL	0	-0.098	-0.044	52.331	0.001	0.001	0.000	0.000	0.000
196	A	196	LEU	0	-0.072	-0.036	55.303	0.001	0.001	0.000	0.000	0.000
197	A	197	THR	0	-0.035	-0.021	54.217	0.000	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.031	-0.005	55.378	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.821	0.913	52.682	0.027	0.027	0.000	0.000	0.000
200	A	200	SER	0	0.087	0.046	47.176	0.000	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.045	0.008	46.715	0.000	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.003	0.015	43.416	-0.001	-0.001	0.000	0.000	0.000
203	A	203	GLU	-1	-0.799	-0.894	46.364	-0.031	-0.031	0.000	0.000	0.000
204	A	204	ALA	0	-0.005	-0.007	49.441	0.000	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.040	-0.028	45.922	0.000	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.813	-0.909	44.503	-0.045	-0.045	0.000	0.000	0.000
207	A	207	THR	0	-0.055	-0.009	48.978	0.000	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.775	0.902	52.378	0.029	0.029	0.000	0.000	0.000
209	A	209	TYR	0	-0.104	-0.088	49.334	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.066	0.029	50.046	-0.001	-0.001	0.000	0.000	0.000
211	A	211	ASP	-1	-0.926	-0.957	47.526	-0.046	-0.046	0.000	0.000	0.000
212	A	212	LYS	1	1.024	0.979	44.741	0.044	0.044	0.000	0.000	0.000
213	A	213	GLU	-1	-0.879	-0.938	42.301	-0.059	-0.059	0.000	0.000	0.000
214	A	214	ASN	0	0.016	-0.002	43.544	-0.002	-0.002	0.000	0.000	0.000
215	A	215	ALA	0	0.033	0.023	45.372	0.000	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.881	0.933	35.421	0.071	0.071	0.000	0.000	0.000
217	A	217	GLY	0	0.021	0.002	40.584	-0.002	-0.002	0.000	0.000	0.000
218	A	218	LEU	0	0.002	-0.007	41.460	0.000	0.000	0.000	0.000	0.000
219	A	219	CYS	0	-0.005	0.014	42.027	0.001	0.001	0.000	0.000	0.000
220	A	220	ILE	0	-0.015	0.000	36.357	-0.001	-0.001	0.000	0.000	0.000
221	A	221	ALA	0	-0.010	-0.008	38.463	-0.001	-0.001	0.000	0.000	0.000
222	A	222	HIS	0	0.043	0.058	40.333	0.001	0.001	0.000	0.000	0.000
223	A	223	TYR	0	-0.056	-0.077	38.075	0.001	0.001	0.000	0.000	0.000
224	A	224	TYR	0	-0.019	0.003	32.100	0.001	0.001	0.000	0.000	0.000
225	A	225	ASN	0	-0.063	-0.043	36.843	-0.001	-0.001	0.000	0.000	0.000
226	A	226	LEU	0	-0.062	-0.016	39.478	0.002	0.002	0.000	0.000	0.000
227	A	227	ALA	0	-0.037	-0.031	34.243	0.001	0.001	0.000	0.000	0.000
228	A	228	PRO	0	0.043	0.035	31.229	-0.002	-0.002	0.000	0.000	0.000
229	A	229	ALA	0	0.022	-0.006	29.879	-0.003	-0.003	0.000	0.000	0.000
230	A	230	ARG	1	0.957	0.993	31.520	0.043	0.043	0.000	0.000	0.000
231	A	231	ALA	0	0.024	0.022	34.385	0.001	0.001	0.000	0.000	0.000
232	A	232	VAL	0	-0.020	-0.003	28.937	-0.001	-0.001	0.000	0.000	0.000
233	A	233	ALA	0	-0.006	0.000	32.354	-0.002	-0.002	0.000	0.000	0.000
234	A	234	TYR	0	-0.043	-0.028	33.760	-0.002	-0.002	0.000	0.000	0.000
235	A	235	ALA	0	0.018	0.004	33.791	0.001	0.001	0.000	0.000	0.000
236	A	236	PHE	0	-0.035	-0.031	29.593	-0.001	-0.001	0.000	0.000	0.000
237	A	237	HIS	1	0.950	0.992	33.799	0.053	0.053	0.000	0.000	0.000
238	A	238	SER	0	-0.022	-0.003	37.104	0.001	0.001	0.000	0.000	0.000
239	A	239	ALA	0	-0.042	-0.025	34.634	0.001	0.001	0.000	0.000	0.000
240	A	240	VAL	0	-0.001	-0.007	34.664	0.001	0.001	0.000	0.000	0.000
241	A	241	GLU	-1	-0.891	-0.944	37.079	-0.048	-0.048	0.000	0.000	0.000
242	A	242	THR	0	-0.100	-0.040	39.200	0.004	0.004	0.000	0.000	0.000
243	A	243	GLN	0	0.005	-0.013	40.567	-0.001	-0.001	0.000	0.000	0.000
244	A	244	ASN	0	0.001	0.011	41.024	-0.003	-0.003	0.000	0.000	0.000
245	A	245	ASP	-1	-0.764	-0.891	37.782	-0.070	-0.070	0.000	0.000	0.000
246	A	246	ASP	-1	-0.895	-0.945	36.850	-0.078	-0.078	0.000	0.000	0.000
247	A	247	MET	0	-0.010	-0.016	36.170	-0.003	-0.003	0.000	0.000	0.000
248	A	248	ALA	0	0.024	0.021	36.278	-0.004	-0.004	0.000	0.000	0.000
249	A	249	TYR	0	0.001	-0.017	31.728	-0.006	-0.006	0.000	0.000	0.000
250	A	250	GLU	-1	-0.938	-0.952	31.626	-0.093	-0.093	0.000	0.000	0.000
251	A	251	GLN	0	-0.048	-0.032	31.755	-0.004	-0.004	0.000	0.000	0.000
252	A	252	ALA	0	0.030	0.015	30.841	-0.005	-0.005	0.000	0.000	0.000
253	A	253	ALA	0	0.009	0.010	27.687	-0.009	-0.009	0.000	0.000	0.000
254	A	254	ARG	1	0.875	0.923	26.908	0.082	0.082	0.000	0.000	0.000
255	A	255	ILE	0	-0.012	0.000	27.637	-0.007	-0.007	0.000	0.000	0.000
256	A	256	THR	0	-0.026	-0.017	23.904	-0.002	-0.002	0.000	0.000	0.000
257	A	257	GLY	0	0.028	0.006	23.026	-0.012	-0.012	0.000	0.000	0.000
258	A	258	LEU	0	-0.048	-0.026	22.835	-0.013	-0.013	0.000	0.000	0.000
259	A	259	PHE	0	-0.019	-0.026	24.481	-0.002	-0.002	0.000	0.000	0.000
260	A	260	HIS	1	0.872	0.963	18.132	0.232	0.232	0.000	0.000	0.000
261	A	261	ASP	-1	-0.856	-0.928	18.122	-0.245	-0.245	0.000	0.000	0.000
262	A	262	LEU	0	-0.036	-0.022	21.226	0.013	0.013	0.000	0.000	0.000
263	A	263	HIS	0	0.015	0.001	23.883	0.016	0.016	0.000	0.000	0.000
264	A	264	LYS	1	0.992	1.008	21.297	0.107	0.107	0.000	0.000	0.000
265	A	265	PHE	0	-0.051	-0.035	24.757	0.002	0.002	0.000	0.000	0.000
266	A	266	ALA	0	0.045	0.028	28.025	0.007	0.007	0.000	0.000	0.000
267	A	267	TRP	0	0.067	0.010	26.111	0.009	0.009	0.000	0.000	0.000
268	A	268	VAL	0	-0.084	-0.034	30.341	0.005	0.005	0.000	0.000	0.000
269	A	269	HIS	0	0.003	-0.016	32.625	0.006	0.006	0.000	0.000	0.000
270	A	270	TYR	0	-0.058	-0.054	33.405	0.000	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.005	0.004	35.223	0.002	0.002	0.000	0.000	0.000
272	A	272	CYS	0	-0.089	-0.022	36.899	0.003	0.003	0.000	0.000	0.000
273	A	273	TRP	0	-0.057	-0.041	37.089	-0.001	-0.001	0.000	0.000	0.000
274	A	274	GLY	0	0.070	0.041	38.273	0.001	0.001	0.000	0.000	0.000
275	A	275	VAL	0	-0.023	0.005	33.132	-0.002	-0.002	0.000	0.000	0.000
276	A	276	MET	0	-0.007	0.005	28.643	-0.001	-0.001	0.000	0.000	0.000
277	A	277	ARG	1	0.883	0.918	26.158	0.077	0.077	0.000	0.000	0.000
278	A	278	ASP	-1	-0.844	-0.935	30.605	-0.061	-0.061	0.000	0.000	0.000
279	A	279	ASP	-1	-0.786	-0.876	33.898	-0.059	-0.059	0.000	0.000	0.000
280	A	280	ILE	0	-0.056	-0.029	28.206	-0.001	-0.001	0.000	0.000	0.000
281	A	281	LEU	0	-0.041	-0.035	29.712	-0.002	-0.002	0.000	0.000	0.000
282	A	282	SER	0	-0.018	-0.006	32.591	0.002	0.002	0.000	0.000	0.000
283	A	283	ARG	1	0.775	0.891	35.080	0.068	0.068	0.000	0.000	0.000
284	A	284	PHE	0	-0.031	-0.015	31.882	0.000	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.016	0.004	32.847	-0.008	-0.008	0.000	0.000	0.000
286	A	286	SER	0	0.014	0.019	34.788	0.003	0.003	0.000	0.000	0.000
287	A	287	LYS	1	0.990	0.984	34.455	0.053	0.053	0.000	0.000	0.000
288	A	288	GLU	-1	-0.898	-0.937	35.712	-0.074	-0.074	0.000	0.000	0.000
289	A	289	ALA	0	0.043	0.006	32.294	-0.005	-0.005	0.000	0.000	0.000
290	A	290	ASN	0	0.004	0.012	30.381	-0.003	-0.003	0.000	0.000	0.000
291	A	291	LYS	1	0.819	0.886	30.421	0.079	0.079	0.000	0.000	0.000
292	A	292	VAL	0	-0.029	0.011	29.646	-0.002	-0.002	0.000	0.000	0.000
293	A	293	ASN	0	0.017	-0.001	25.461	0.004	0.004	0.000	0.000	0.000
294	A	294	PHE	0	-0.027	-0.007	25.963	-0.012	-0.012	0.000	0.000	0.000
295	A	295	ARG	1	0.947	0.979	26.727	0.087	0.087	0.000	0.000	0.000
296	A	296	ASP	-1	-0.866	-0.935	24.074	-0.123	-0.123	0.000	0.000	0.000
297	A	297	ALA	0	-0.006	-0.004	22.176	-0.012	-0.012	0.000	0.000	0.000
298	A	298	CYS	0	-0.064	-0.018	22.542	-0.008	-0.008	0.000	0.000	0.000
299	A	299	LEU	0	0.025	-0.005	24.443	-0.002	-0.002	0.000	0.000	0.000
300	A	300	MET	0	-0.066	-0.001	18.107	-0.005	-0.005	0.000	0.000	0.000
301	A	301	PHE	0	0.044	0.002	17.822	-0.009	-0.009	0.000	0.000	0.000
302	A	302	TRP	0	-0.040	-0.031	20.928	-0.001	-0.001	0.000	0.000	0.000
303	A	303	LYS	1	0.896	0.957	16.599	0.206	0.206	0.000	0.000	0.000
304	A	304	LEU	0	-0.029	-0.026	21.818	0.017	0.017	0.000	0.000	0.000
305	A	305	ALA	0	0.034	0.043	21.921	0.009	0.009	0.000	0.000	0.000
306	A	306	NME	0	0.002	0.012	23.263	0.008	0.008	0.000	0.000	0.000
307	A	801	SO4	-2	-1.824	-1.909	17.095	-0.469	-0.469	0.000	0.000	0.000
308	A	802	SO4	-2	-1.821	-1.908	43.681	-0.087	-0.087	0.000	0.000	0.000

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