FMO DATABASE

FMODB ID: P594Z

Calculation Name: 4X9T-A-Xray13

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4X9T

Chain ID: A

ChEMBL ID:

UniProt ID: Q126W8

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	293
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3790986.55915
FMO2-HF: Nuclear repulsion	3683379.686763
FMO2-HF: Total energy	-107606.872387
FMO2-MP2: Total energy	-107922.300284

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:26:ACE)

Summations of interaction energy for fragment #1(A:26: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.
0.483	1.372	-0.014	-0.389	-0.485	-0.001

Interaction energy analysis for fragmet #1(A:26:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.009

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	28	TYR	0	-0.029	0.012	3.833	0.784	1.650	-0.013	-0.382	-0.470	-0.001
4	A	29	PRO	0	0.005	0.005	6.813	-0.042	-0.042	0.000	0.000	0.000	0.000
5	A	30	SER	0	-0.002	-0.042	4.701	0.119	0.142	-0.001	-0.007	-0.015	0.000
6	A	31	ARG	1	0.890	0.952	6.743	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.022	0.001	10.238	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	33	ILE	0	0.000	0.011	12.717	0.015	0.015	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.872	-0.928	15.126	0.035	0.035	0.000	0.000	0.000	0.000
10	A	35	LEU	0	-0.018	-0.009	18.556	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.003	-0.010	21.263	0.009	0.009	0.000	0.000	0.000	0.000
12	A	37	VAL	0	0.033	0.006	23.789	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	38	PRO	0	-0.022	0.000	27.172	0.007	0.007	0.000	0.000	0.000	0.000
14	A	39	TYR	0	0.043	-0.005	30.021	0.000	0.000	0.000	0.000	0.000	0.000
15	A	40	PRO	0	0.009	-0.005	31.598	0.002	0.002	0.000	0.000	0.000	0.000
16	A	41	ALA	0	0.020	0.013	31.908	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	42	GLY	0	-0.028	-0.021	33.064	0.001	0.001	0.000	0.000	0.000	0.000
18	A	43	GLY	0	0.012	0.018	35.052	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	44	GLY	0	0.098	0.046	34.448	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	45	THR	0	-0.036	-0.050	30.227	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	46	ASP	-1	-0.801	-0.861	29.758	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	47	VAL	0	-0.013	0.001	29.656	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	48	LEU	0	0.001	0.004	28.751	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.027	0.007	26.339	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	50	ARG	1	0.857	0.893	25.279	0.005	0.005	0.000	0.000	0.000	0.000
26	A	51	ALA	0	-0.007	0.007	25.918	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	52	PHE	0	-0.013	-0.009	20.613	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	53	ALA	0	0.012	0.002	21.459	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	54	LEU	0	-0.020	0.006	21.485	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	55	ALA	0	-0.012	-0.001	23.214	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	56	SER	0	-0.027	-0.040	18.752	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	57	VAL	0	0.002	0.002	18.223	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.925	0.958	17.722	0.087	0.087	0.000	0.000	0.000	0.000
34	A	59	HIS	0	-0.088	-0.057	17.448	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	60	LEU	0	-0.005	-0.002	13.439	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.016	0.009	9.811	0.038	0.038	0.000	0.000	0.000	0.000
37	A	62	GLN	0	-0.025	-0.013	8.693	0.107	0.107	0.000	0.000	0.000	0.000
38	A	63	ASN	0	0.015	0.009	12.681	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	64	LEU	0	0.042	0.022	15.790	0.002	0.002	0.000	0.000	0.000	0.000
40	A	65	ILE	0	-0.030	-0.020	18.041	0.009	0.009	0.000	0.000	0.000	0.000
41	A	66	VAL	0	0.003	0.010	20.504	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	67	VAL	0	-0.023	0.000	22.289	0.009	0.009	0.000	0.000	0.000	0.000
43	A	68	ASN	0	-0.049	-0.036	25.030	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.928	0.967	25.158	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	70	PRO	0	0.010	0.019	29.292	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	71	GLY	0	0.042	0.010	32.589	0.003	0.003	0.000	0.000	0.000	0.000
47	A	72	ALA	0	0.006	-0.008	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	73	SER	0	0.013	0.004	35.126	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	74	GLY	0	0.062	0.030	31.649	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	75	ALA	0	-0.009	-0.005	30.128	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.006	-0.002	29.492	0.002	0.002	0.000	0.000	0.000	0.000
52	A	77	GLY	0	0.029	0.008	27.003	0.003	0.003	0.000	0.000	0.000	0.000
53	A	78	TRP	0	0.015	0.003	25.588	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	79	ALA	0	0.026	0.018	25.374	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	80	ASP	-1	-0.914	-0.944	22.567	0.022	0.022	0.000	0.000	0.000	0.000
56	A	81	VAL	0	-0.024	-0.018	20.180	0.004	0.004	0.000	0.000	0.000	0.000
57	A	82	ILE	0	-0.034	-0.015	20.736	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	83	ASN	0	-0.033	-0.020	22.202	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	84	GLY	0	-0.016	0.011	19.193	0.013	0.013	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.951	0.969	14.230	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	86	PRO	0	0.040	0.032	14.839	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	87	GLU	-1	-0.906	-0.988	10.453	0.140	0.140	0.000	0.000	0.000	0.000
63	A	88	GLY	0	0.047	0.023	10.650	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	89	TYR	0	-0.011	0.012	7.059	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	90	LYS	1	0.828	0.919	13.795	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	91	VAL	0	0.008	0.009	17.141	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	92	ALA	0	0.001	0.006	19.551	0.014	0.014	0.000	0.000	0.000	0.000
68	A	93	LEU	0	0.011	0.006	23.253	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	94	LEU	0	-0.044	-0.016	25.801	0.008	0.008	0.000	0.000	0.000	0.000
70	A	95	ALA	0	0.034	0.000	28.213	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	96	THR	0	0.051	0.025	31.933	0.000	0.000	0.000	0.000	0.000	0.000
72	A	97	ASP	-1	-0.881	-0.923	34.453	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.034	-0.015	29.264	0.002	0.002	0.000	0.000	0.000	0.000
74	A	99	MET	0	-0.069	-0.020	32.758	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	100	THR	0	0.024	0.014	36.156	0.001	0.001	0.000	0.000	0.000	0.000
76	A	101	GLN	0	0.046	0.014	35.914	0.003	0.003	0.000	0.000	0.000	0.000
77	A	102	PRO	0	0.000	0.007	34.642	0.002	0.002	0.000	0.000	0.000	0.000
78	A	103	ASN	0	-0.070	-0.047	37.291	0.002	0.002	0.000	0.000	0.000	0.000
79	A	104	MET	0	-0.022	0.004	40.333	0.001	0.001	0.000	0.000	0.000	0.000
80	A	105	GLY	0	-0.030	-0.005	40.693	0.002	0.002	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.031	-0.014	39.296	0.002	0.002	0.000	0.000	0.000	0.000
82	A	107	THR	0	-0.010	-0.007	33.319	0.002	0.002	0.000	0.000	0.000	0.000
83	A	108	LYS	1	0.938	0.959	33.638	0.009	0.009	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.001	0.019	29.060	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	110	THR	0	0.002	-0.004	30.378	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	111	HIS	0	0.092	0.024	29.077	0.002	0.002	0.000	0.000	0.000	0.000
87	A	112	GLU	-1	-0.949	-0.969	27.651	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.937	-0.967	26.083	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	114	PHE	0	-0.056	-0.042	23.091	0.001	0.001	0.000	0.000	0.000	0.000
90	A	115	ILE	0	-0.001	0.005	18.825	0.000	0.000	0.000	0.000	0.000	0.000
91	A	116	PRO	0	-0.010	0.004	21.674	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	117	ILE	0	-0.012	-0.016	18.255	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	118	ALA	0	0.048	0.008	21.800	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	119	ARG	1	0.886	0.960	25.072	0.071	0.071	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.005	-0.019	25.463	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	121	ASN	0	-0.029	-0.031	29.320	0.002	0.002	0.000	0.000	0.000	0.000
97	A	122	TYR	0	-0.081	-0.058	32.941	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	123	ASP	-1	-0.787	-0.873	36.044	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	124	PRO	0	-0.014	-0.007	39.497	0.002	0.002	0.000	0.000	0.000	0.000
100	A	125	ALA	0	0.077	0.015	42.049	0.002	0.002	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.006	-0.004	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.009	0.013	48.534	0.001	0.001	0.000	0.000	0.000	0.000
103	A	128	THR	0	0.001	-0.001	51.221	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	129	VAL	0	0.046	0.021	53.948	0.001	0.001	0.000	0.000	0.000	0.000
105	A	130	ARG	1	0.881	0.926	57.506	0.012	0.012	0.000	0.000	0.000	0.000
106	A	131	ALA	0	0.015	-0.001	59.720	0.000	0.000	0.000	0.000	0.000	0.000
107	A	132	ASP	-1	-0.861	-0.920	60.790	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	133	ALA	0	-0.015	0.003	61.790	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	PRO	0	0.022	0.001	63.757	0.000	0.000	0.000	0.000	0.000	0.000
110	A	135	TRP	0	-0.001	0.010	61.050	0.000	0.000	0.000	0.000	0.000	0.000
111	A	136	ASN	0	0.011	-0.008	61.298	0.000	0.000	0.000	0.000	0.000	0.000
112	A	137	THR	0	0.023	0.013	58.569	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	138	VAL	0	0.054	0.022	54.282	0.001	0.001	0.000	0.000	0.000	0.000
114	A	139	GLU	-1	-0.814	-0.914	57.269	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	140	GLU	-1	-0.886	-0.941	59.814	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	141	PHE	0	-0.005	-0.003	56.794	0.001	0.001	0.000	0.000	0.000	0.000
117	A	142	LEU	0	-0.014	-0.013	55.870	0.001	0.001	0.000	0.000	0.000	0.000
118	A	143	ALA	0	-0.020	-0.008	60.216	0.001	0.001	0.000	0.000	0.000	0.000
119	A	144	ALA	0	-0.018	-0.011	63.791	0.001	0.001	0.000	0.000	0.000	0.000
120	A	145	ALA	0	0.026	0.007	60.802	0.001	0.001	0.000	0.000	0.000	0.000
121	A	146	LYS	1	0.881	0.941	59.679	0.019	0.019	0.000	0.000	0.000	0.000
122	A	147	GLN	0	-0.078	-0.027	63.786	0.001	0.001	0.000	0.000	0.000	0.000
123	A	148	GLY	0	-0.027	-0.010	65.304	0.001	0.001	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.905	-0.930	63.124	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	150	PHE	0	-0.046	-0.028	60.636	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.820	0.890	59.708	0.011	0.011	0.000	0.000	0.000	0.000
127	A	152	VAL	0	0.017	0.012	53.614	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	GLY	0	0.010	0.007	54.359	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	ASN	0	0.015	-0.006	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	155	GLY	0	0.044	-0.001	47.538	0.001	0.001	0.000	0.000	0.000	0.000
131	A	156	GLY	0	0.008	0.010	47.627	0.001	0.001	0.000	0.000	0.000	0.000
132	A	157	ASN	0	-0.014	-0.019	48.130	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.001	-0.009	46.525	0.001	0.001	0.000	0.000	0.000	0.000
134	A	159	SER	0	0.008	0.010	42.825	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	160	THR	0	0.028	0.006	40.515	0.000	0.000	0.000	0.000	0.000	0.000
136	A	161	TRP	0	0.061	0.027	41.902	0.000	0.000	0.000	0.000	0.000	0.000
137	A	162	HIS	0	0.027	0.050	46.649	0.000	0.000	0.000	0.000	0.000	0.000
138	A	163	LEU	0	0.018	0.007	43.401	0.000	0.000	0.000	0.000	0.000	0.000
139	A	164	ALA	0	0.026	0.011	45.903	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	165	ALA	0	-0.003	-0.002	47.337	0.000	0.000	0.000	0.000	0.000	0.000
141	A	166	ALA	0	0.011	0.007	49.421	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	ALA	0	-0.002	-0.004	47.192	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	VAL	0	0.010	-0.006	49.282	0.000	0.000	0.000	0.000	0.000	0.000
144	A	169	GLU	-1	-0.797	-0.872	52.059	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	170	ASP	-1	-0.950	-0.967	50.362	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.930	0.975	48.157	0.028	0.028	0.000	0.000	0.000	0.000
147	A	172	THR	0	-0.069	-0.047	53.053	0.000	0.000	0.000	0.000	0.000	0.000
148	A	173	GLY	0	-0.013	-0.006	56.382	0.001	0.001	0.000	0.000	0.000	0.000
149	A	174	VAL	0	-0.050	-0.008	56.943	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	LYS	1	0.951	0.971	57.992	0.013	0.013	0.000	0.000	0.000	0.000
151	A	176	PHE	0	-0.022	-0.020	54.384	0.000	0.000	0.000	0.000	0.000	0.000
152	A	177	ASN	0	0.003	0.003	58.699	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	HIS	0	-0.020	-0.042	53.394	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	ILE	0	-0.010	-0.011	55.496	0.001	0.001	0.000	0.000	0.000	0.000
155	A	180	PRO	0	-0.033	-0.009	51.916	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	181	PHE	0	0.015	0.009	51.954	0.001	0.001	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.009	-0.003	50.005	0.000	0.000	0.000	0.000	0.000	0.000
158	A	183	GLY	0	0.032	0.017	47.110	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	ALA	0	0.007	-0.011	46.567	0.000	0.000	0.000	0.000	0.000	0.000
160	A	185	ALA	0	0.073	0.036	48.322	0.000	0.000	0.000	0.000	0.000	0.000
161	A	186	PRO	0	-0.015	-0.023	50.087	0.000	0.000	0.000	0.000	0.000	0.000
162	A	187	ALA	0	0.027	0.029	51.642	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.041	0.009	51.641	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.021	-0.014	53.617	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	SER	0	-0.002	0.009	56.178	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.014	0.004	55.563	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	LEU	0	-0.022	-0.021	55.617	0.000	0.000	0.000	0.000	0.000	0.000
168	A	193	GLY	0	-0.039	-0.015	59.298	0.000	0.000	0.000	0.000	0.000	0.000
169	A	194	GLY	0	-0.042	-0.016	61.600	0.000	0.000	0.000	0.000	0.000	0.000
170	A	195	HIS	0	-0.038	-0.013	61.272	0.000	0.000	0.000	0.000	0.000	0.000
171	A	196	ILE	0	-0.087	-0.037	56.436	0.000	0.000	0.000	0.000	0.000	0.000
172	A	197	GLU	-1	-0.758	-0.852	60.216	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	198	ALA	0	-0.005	-0.012	55.986	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	199	ILE	0	-0.042	0.007	51.925	0.001	0.001	0.000	0.000	0.000	0.000
175	A	200	THR	0	-0.011	-0.017	49.417	0.000	0.000	0.000	0.000	0.000	0.000
176	A	201	VAL	0	-0.001	-0.013	47.172	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	202	SER	0	0.019	0.009	43.073	0.000	0.000	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.064	0.010	44.872	0.002	0.002	0.000	0.000	0.000	0.000
179	A	204	ALA	0	-0.010	-0.023	42.171	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	GLU	-1	-0.956	-0.985	44.289	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.029	-0.013	46.544	0.002	0.002	0.000	0.000	0.000	0.000
182	A	207	TYR	0	0.016	0.026	47.017	0.001	0.001	0.000	0.000	0.000	0.000
183	A	208	ALA	0	0.008	0.014	48.942	0.000	0.000	0.000	0.000	0.000	0.000
184	A	209	TYR	0	-0.002	-0.002	50.523	0.001	0.001	0.000	0.000	0.000	0.000
185	A	210	THR	0	-0.019	0.006	50.891	0.001	0.001	0.000	0.000	0.000	0.000
186	A	211	SER	0	-0.064	-0.039	50.891	0.000	0.000	0.000	0.000	0.000	0.000
187	A	212	THR	0	-0.072	-0.053	53.024	0.001	0.001	0.000	0.000	0.000	0.000
188	A	213	GLY	0	0.003	0.007	55.990	0.001	0.001	0.000	0.000	0.000	0.000
189	A	214	LYS	1	0.940	0.975	56.539	0.016	0.016	0.000	0.000	0.000	0.000
190	A	215	LEU	0	-0.024	-0.014	53.696	0.001	0.001	0.000	0.000	0.000	0.000
191	A	216	LYS	1	0.845	0.933	55.637	0.017	0.017	0.000	0.000	0.000	0.000
192	A	217	THR	0	-0.003	-0.014	50.126	0.000	0.000	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.049	-0.020	53.543	0.000	0.000	0.000	0.000	0.000	0.000
194	A	219	ALA	0	0.019	0.001	51.043	0.000	0.000	0.000	0.000	0.000	0.000
195	A	220	VAL	0	0.029	0.018	44.974	0.001	0.001	0.000	0.000	0.000	0.000
196	A	221	MET	0	-0.052	-0.012	45.235	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	222	SER	0	0.007	-0.014	41.845	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	GLU	-1	-0.839	-0.929	38.591	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	224	GLN	0	0.002	0.015	38.126	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	225	ARG	1	0.801	0.878	42.904	0.034	0.034	0.000	0.000	0.000	0.000
201	A	226	ILE	0	0.025	0.018	41.592	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	227	LYS	1	1.009	0.994	40.988	0.041	0.041	0.000	0.000	0.000	0.000
203	A	228	GLY	0	-0.031	-0.005	43.607	0.001	0.001	0.000	0.000	0.000	0.000
204	A	229	PHE	0	0.001	-0.013	46.020	0.002	0.002	0.000	0.000	0.000	0.000
205	A	230	GLU	-1	-0.816	-0.910	45.624	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	231	LYS	1	0.879	0.936	48.405	0.027	0.027	0.000	0.000	0.000	0.000
207	A	232	VAL	0	-0.025	0.000	49.999	0.001	0.001	0.000	0.000	0.000	0.000
208	A	233	PRO	0	-0.032	0.010	49.621	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	234	THR	0	0.039	0.012	45.193	0.001	0.001	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.046	0.000	48.265	0.001	0.001	0.000	0.000	0.000	0.000
211	A	236	LYS	1	0.904	0.956	41.859	0.042	0.042	0.000	0.000	0.000	0.000
212	A	237	GLU	-1	-0.807	-0.871	48.166	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	238	ARG	1	0.784	0.886	50.030	0.027	0.027	0.000	0.000	0.000	0.000
214	A	239	ASN	0	-0.032	-0.009	51.649	0.000	0.000	0.000	0.000	0.000	0.000
215	A	240	ILE	0	-0.003	0.001	50.620	0.001	0.001	0.000	0.000	0.000	0.000
216	A	241	ASP	-1	-0.935	-0.977	45.626	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	242	ILE	0	0.013	-0.001	45.668	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	SER	0	-0.049	-0.023	40.375	0.000	0.000	0.000	0.000	0.000	0.000
219	A	244	ILE	0	-0.013	-0.001	41.122	0.000	0.000	0.000	0.000	0.000	0.000
220	A	245	GLY	0	0.089	0.035	40.304	0.001	0.001	0.000	0.000	0.000	0.000
221	A	246	THR	0	-0.051	-0.009	37.488	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	TRP	0	0.016	0.007	30.050	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	248	ARG	1	0.862	0.912	30.103	0.038	0.038	0.000	0.000	0.000	0.000
224	A	249	GLY	0	0.025	0.009	27.532	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	250	LEU	0	-0.020	0.009	21.890	0.006	0.006	0.000	0.000	0.000	0.000
226	A	251	ALA	0	0.016	0.004	21.949	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	252	VAL	0	0.026	0.024	16.485	0.005	0.005	0.000	0.000	0.000	0.000
228	A	253	THR	0	0.039	0.030	17.877	0.000	0.000	0.000	0.000	0.000	0.000
229	A	254	LYS	1	1.015	1.008	19.213	0.025	0.025	0.000	0.000	0.000	0.000
230	A	255	GLY	0	-0.004	-0.008	18.955	0.011	0.011	0.000	0.000	0.000	0.000
231	A	256	THR	0	-0.080	-0.043	13.931	0.003	0.003	0.000	0.000	0.000	0.000
232	A	257	PRO	0	0.009	0.013	11.404	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	258	PRO	0	0.074	0.026	14.082	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	259	GLU	-1	-0.878	-0.942	9.673	-0.459	-0.459	0.000	0.000	0.000	0.000
235	A	260	ILE	0	-0.018	-0.007	9.324	-0.052	-0.052	0.000	0.000	0.000	0.000
236	A	261	VAL	0	0.012	0.003	12.073	0.025	0.025	0.000	0.000	0.000	0.000
237	A	262	ASN	0	0.010	-0.006	15.027	0.048	0.048	0.000	0.000	0.000	0.000
238	A	263	VAL	0	-0.040	0.000	10.442	0.020	0.020	0.000	0.000	0.000	0.000
239	A	264	LEU	0	0.002	-0.002	13.857	0.041	0.041	0.000	0.000	0.000	0.000
240	A	265	ARG	1	0.819	0.913	16.240	0.197	0.197	0.000	0.000	0.000	0.000
241	A	266	ALA	0	0.011	0.012	16.646	0.022	0.022	0.000	0.000	0.000	0.000
242	A	267	ALA	0	-0.021	-0.014	16.174	0.022	0.022	0.000	0.000	0.000	0.000
243	A	268	THR	0	0.002	-0.015	18.205	0.033	0.033	0.000	0.000	0.000	0.000
244	A	269	ALA	0	0.025	0.021	21.294	0.018	0.018	0.000	0.000	0.000	0.000
245	A	270	LYS	1	0.929	0.970	17.161	0.284	0.284	0.000	0.000	0.000	0.000
246	A	271	ILE	0	0.015	0.023	19.092	0.016	0.016	0.000	0.000	0.000	0.000
247	A	272	VAL	0	-0.018	-0.004	23.251	0.015	0.015	0.000	0.000	0.000	0.000
248	A	273	THR	0	-0.120	-0.072	25.745	0.011	0.011	0.000	0.000	0.000	0.000
249	A	274	GLU	-1	-0.872	-0.912	24.576	-0.095	-0.095	0.000	0.000	0.000	0.000
250	A	275	GLN	0	-0.032	-0.032	27.713	0.001	0.001	0.000	0.000	0.000	0.000
251	A	276	SER	0	0.030	0.012	27.892	0.002	0.002	0.000	0.000	0.000	0.000
252	A	277	LEU	0	-0.010	0.005	26.360	0.005	0.005	0.000	0.000	0.000	0.000
253	A	278	ARG	1	0.908	0.948	29.495	0.080	0.080	0.000	0.000	0.000	0.000
254	A	279	ASP	-1	-0.812	-0.896	32.644	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	280	ALA	0	-0.099	-0.055	31.474	0.004	0.004	0.000	0.000	0.000	0.000
256	A	281	LEU	0	-0.013	-0.010	31.308	0.003	0.003	0.000	0.000	0.000	0.000
257	A	282	ASP	-1	-0.882	-0.932	34.543	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	283	ARG	1	0.852	0.923	33.741	0.037	0.037	0.000	0.000	0.000	0.000
259	A	284	GLN	0	-0.030	-0.015	35.132	0.004	0.004	0.000	0.000	0.000	0.000
260	A	285	ASN	0	-0.069	-0.024	38.131	0.000	0.000	0.000	0.000	0.000	0.000
261	A	286	MET	0	-0.024	0.001	33.794	0.001	0.001	0.000	0.000	0.000	0.000
262	A	287	GLY	0	0.010	-0.005	36.433	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	288	TYR	0	0.014	-0.006	30.172	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	289	ALA	0	-0.038	-0.032	32.808	0.002	0.002	0.000	0.000	0.000	0.000
265	A	290	TYR	0	0.007	0.012	24.483	0.001	0.001	0.000	0.000	0.000	0.000
266	A	291	ALA	0	-0.049	-0.020	28.944	0.003	0.003	0.000	0.000	0.000	0.000
267	A	292	GLU	-1	-0.844	-0.925	25.915	-0.129	-0.129	0.000	0.000	0.000	0.000
268	A	293	GLY	0	0.016	0.000	23.760	0.010	0.010	0.000	0.000	0.000	0.000
269	A	294	GLU	-1	-0.860	-0.942	24.224	-0.114	-0.114	0.000	0.000	0.000	0.000
270	A	295	ALA	0	0.012	0.013	26.763	0.010	0.010	0.000	0.000	0.000	0.000
271	A	296	PHE	0	-0.037	-0.025	26.171	0.009	0.009	0.000	0.000	0.000	0.000
272	A	297	GLY	0	0.029	0.008	27.953	0.007	0.007	0.000	0.000	0.000	0.000
273	A	298	ALA	0	0.005	0.005	28.831	0.007	0.007	0.000	0.000	0.000	0.000
274	A	299	VAL	0	-0.044	-0.018	32.112	0.006	0.006	0.000	0.000	0.000	0.000
275	A	300	MET	0	-0.011	0.000	27.384	0.007	0.007	0.000	0.000	0.000	0.000
276	A	301	ALA	0	0.020	0.014	32.595	0.005	0.005	0.000	0.000	0.000	0.000
277	A	302	ARG	1	0.848	0.931	34.125	0.052	0.052	0.000	0.000	0.000	0.000
278	A	303	ASP	-1	-0.837	-0.939	36.111	-0.041	-0.041	0.000	0.000	0.000	0.000
279	A	304	HIS	0	-0.006	0.000	34.997	0.003	0.003	0.000	0.000	0.000	0.000
280	A	305	ALA	0	0.004	-0.001	37.229	0.003	0.003	0.000	0.000	0.000	0.000
281	A	306	PHE	0	-0.009	-0.002	40.035	0.003	0.003	0.000	0.000	0.000	0.000
282	A	307	TYR	0	0.026	-0.010	38.922	0.003	0.003	0.000	0.000	0.000	0.000
283	A	308	LYS	1	0.907	0.975	39.284	0.028	0.028	0.000	0.000	0.000	0.000
284	A	309	GLY	0	-0.010	-0.003	42.542	0.002	0.002	0.000	0.000	0.000	0.000
285	A	310	LEU	0	0.002	0.005	45.299	0.002	0.002	0.000	0.000	0.000	0.000
286	A	311	ILE	0	-0.006	-0.020	42.259	0.001	0.001	0.000	0.000	0.000	0.000
287	A	312	ASN	0	-0.025	-0.016	45.216	0.002	0.002	0.000	0.000	0.000	0.000
288	A	313	LYS	1	0.825	0.927	48.021	0.020	0.020	0.000	0.000	0.000	0.000
289	A	314	LEU	0	-0.071	-0.040	48.452	0.001	0.001	0.000	0.000	0.000	0.000
290	A	315	NME	0	-0.017	0.013	50.118	0.001	0.001	0.000	0.000	0.000	0.000
291	A	401	CL-	-1	-0.873	-0.925	23.310	-0.163	-0.163	0.000	0.000	0.000	0.000
292	A	402	CL-	-1	-0.835	-0.871	42.659	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	403	CL-	-1	-0.834	-0.878	36.079	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ACE)