FMO DATABASE

FMODB ID: PGQ21

Calculation Name: 1ES9-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES9

Chain ID: A

ChEMBL ID:

UniProt ID: Q29460

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	214
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2597909.877966
FMO2-HF: Nuclear repulsion	2514730.041837
FMO2-HF: Total energy	-83179.836129
FMO2-MP2: Total energy	-83426.237751

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:4:ACE)

Summations of interaction energy for fragment #1(A:4: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.
3.106	3.739	-0.008	-0.278	-0.346	0.001

Interaction energy analysis for fragmet #1(A:4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.005

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	6	ASN	0	-0.028	-0.013	3.859	1.586	2.219	-0.008	-0.278	-0.346	0.001
4	A	7	PRO	0	-0.025	-0.018	6.574	-0.064	-0.064	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.003	0.005	8.376	0.051	0.051	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.040	0.020	9.796	0.069	0.069	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.870	0.943	5.002	1.379	1.379	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.030	0.041	9.956	0.104	0.104	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.020	-0.017	12.381	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.018	0.013	14.403	0.013	0.013	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.022	-0.021	16.791	0.001	0.001	0.000	0.000	0.000	0.000
12	A	15	GLN	0	-0.054	-0.033	17.559	0.009	0.009	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.751	-0.863	19.446	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.047	-0.025	20.651	0.005	0.005	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.080	-0.043	23.598	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.012	-0.005	27.225	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.887	-0.939	28.704	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.022	0.024	27.042	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.921	0.948	27.203	0.025	0.025	0.000	0.000	0.000	0.000
20	A	23	TRP	0	-0.041	-0.034	20.417	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	MET	0	0.039	0.009	21.578	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	SER	0	0.006	0.014	25.874	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.076	-0.039	27.698	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	HIS	1	0.823	0.904	24.345	0.114	0.114	0.000	0.000	0.000	0.000
25	A	28	HIS	0	0.025	0.001	26.196	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.942	0.979	29.260	0.054	0.054	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.008	0.003	27.284	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.023	-0.013	27.158	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.016	0.009	29.890	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.889	-0.963	33.063	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.063	-0.057	30.199	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.894	0.954	33.050	0.064	0.064	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.910	-0.941	34.683	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.833	0.919	36.727	0.056	0.056	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.885	-0.954	36.994	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	39	PRO	0	-0.057	0.005	34.112	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.895	-0.973	36.338	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.026	-0.017	33.677	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.009	0.010	29.033	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.011	0.008	29.999	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.002	-0.007	23.916	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.028	-0.046	24.067	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.790	-0.892	23.561	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.005	-0.021	25.399	0.005	0.005	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.000	0.010	27.426	0.005	0.005	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.050	0.056	27.766	0.003	0.003	0.000	0.000	0.000	0.000
47	A	50	GLN	0	0.020	0.014	29.549	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.031	-0.015	31.298	0.003	0.003	0.000	0.000	0.000	0.000
49	A	52	MET	0	0.030	0.031	33.265	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	HIS	0	-0.015	-0.029	35.204	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.042	0.006	36.826	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.029	-0.024	37.353	0.003	0.003	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.827	-0.948	38.236	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.205	-0.035	40.053	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	TRP	0	0.225	0.054	34.749	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.948	0.961	40.504	0.029	0.029	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.968	-0.979	43.627	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.026	-0.014	41.005	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.016	-0.014	37.627	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.071	-0.022	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.020	0.006	41.843	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.014	0.003	38.806	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.008	0.012	39.907	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.020	0.007	35.891	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.000	0.008	33.148	0.004	0.004	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.050	-0.039	31.620	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.038	0.029	27.528	0.003	0.003	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.011	-0.013	27.020	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.028	-0.019	24.392	0.008	0.008	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.034	-0.022	25.241	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.022	-0.015	23.694	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.759	-0.852	20.660	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.026	-0.023	16.382	0.014	0.014	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.023	-0.036	14.625	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	GLN	0	0.084	0.039	12.730	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.043	0.029	14.724	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.032	0.010	17.706	0.006	0.006	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.003	0.003	13.935	0.008	0.008	0.000	0.000	0.000	0.000
79	A	82	TRP	0	0.047	0.013	15.849	0.019	0.019	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.735	0.857	17.855	0.128	0.128	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.046	-0.026	20.956	0.013	0.013	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.909	-0.947	16.614	-0.348	-0.348	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.110	-0.044	18.540	0.021	0.021	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.061	0.004	22.451	0.016	0.016	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.756	-0.866	25.182	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.022	0.027	24.256	0.007	0.007	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.857	-0.920	26.413	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	91	HIS	0	-0.010	-0.006	29.567	0.006	0.006	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.042	0.054	30.054	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.951	0.978	32.725	0.076	0.076	0.000	0.000	0.000	0.000
91	A	94	PRO	0	-0.028	0.012	31.008	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.934	0.953	33.491	0.060	0.060	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.054	-0.022	32.095	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.024	0.024	26.522	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.025	-0.010	28.881	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.031	0.014	22.596	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	TRP	0	-0.054	-0.044	25.557	0.005	0.005	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.050	0.066	20.679	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.072	0.032	19.271	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	103	THR	0	0.006	0.014	19.901	0.012	0.012	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.007	-0.009	20.662	0.023	0.023	0.000	0.000	0.000	0.000
102	A	105	ASN	0	0.010	0.010	14.597	0.022	0.022	0.000	0.000	0.000	0.000
103	A	106	HIS	0	-0.052	-0.046	16.357	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.042	0.021	14.607	0.003	0.003	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.009	0.024	11.644	0.003	0.003	0.000	0.000	0.000	0.000
106	A	109	THR	0	0.068	0.018	12.121	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.051	0.010	14.294	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.866	-0.936	13.554	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	112	GLN	0	0.012	0.016	7.774	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.016	0.006	12.191	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	114	THR	0	0.026	0.006	15.352	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.031	-0.016	13.001	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.003	0.003	14.050	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.014	-0.002	14.761	0.007	0.007	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.943	0.969	16.419	0.272	0.272	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.008	0.007	14.114	0.008	0.008	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.006	0.000	16.241	0.017	0.017	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.015	-0.004	19.198	0.016	0.016	0.000	0.000	0.000	0.000
119	A	122	GLN	0	-0.062	-0.037	17.997	0.029	0.029	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.049	0.029	18.605	0.015	0.015	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.025	-0.019	20.457	0.021	0.021	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.033	-0.028	23.406	0.027	0.027	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.895	-0.928	19.868	-0.269	-0.269	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.809	0.892	24.014	0.148	0.148	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.028	-0.022	25.622	0.020	0.020	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.037	0.041	27.974	0.005	0.005	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.104	-0.080	29.033	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.045	-0.012	29.559	0.007	0.007	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.861	0.922	30.024	0.074	0.074	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.037	0.020	24.998	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.007	-0.006	28.433	0.003	0.003	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.007	-0.006	23.565	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.019	0.013	26.658	0.006	0.006	0.000	0.000	0.000	0.000
134	A	137	GLY	0	-0.050	-0.032	26.071	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.043	-0.012	21.186	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.038	0.023	25.888	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.015	0.003	27.673	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.992	0.993	24.255	0.022	0.022	0.000	0.000	0.000	0.000
139	A	142	GLY	0	-0.023	-0.013	29.837	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.057	0.042	31.333	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	HIS	0	0.078	0.041	33.618	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	PRO	0	-0.002	-0.011	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.026	-0.021	27.331	0.004	0.004	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.103	0.028	23.652	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.012	-0.001	21.693	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.793	0.909	24.308	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.917	-0.954	24.779	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.871	0.949	16.783	0.031	0.031	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.028	-0.033	21.678	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.931	0.965	23.548	0.018	0.018	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.919	0.969	20.235	0.049	0.049	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.009	0.003	18.633	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	156	ASN	0	0.023	0.012	20.983	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.915	-0.941	23.934	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.020	-0.010	17.914	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.004	-0.001	20.328	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.947	0.989	22.196	0.062	0.062	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.019	-0.014	23.421	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.063	-0.033	20.660	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.027	-0.010	22.633	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.027	0.011	25.401	0.006	0.006	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.012	-0.005	26.941	0.007	0.007	0.000	0.000	0.000	0.000
163	A	166	HIS	0	-0.028	-0.040	22.377	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.020	0.032	28.188	0.004	0.004	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.837	0.924	29.853	0.114	0.114	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.070	0.058	26.378	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.001	-0.004	28.457	0.007	0.007	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.050	0.027	25.485	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.009	-0.005	28.897	0.006	0.006	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.883	-0.942	30.263	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.055	-0.049	31.729	0.003	0.003	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.810	-0.894	32.390	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.040	-0.002	34.353	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.001	-0.013	36.586	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	PHE	0	-0.048	-0.034	34.004	0.002	0.002	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.085	-0.043	32.973	0.003	0.003	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.001	-0.005	36.252	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.023	0.009	38.926	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.862	-0.916	40.799	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.020	0.028	36.822	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.052	-0.067	36.035	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	ILE	0	0.002	0.015	32.694	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.043	0.021	37.122	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	HIS	0	0.025	-0.002	38.827	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	HIS	0	-0.013	-0.013	39.881	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.851	-0.894	38.123	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	190	MET	0	-0.038	-0.022	32.418	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.014	0.008	34.597	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.758	-0.850	32.847	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	193	TYR	0	-0.024	-0.015	32.962	0.002	0.002	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.021	-0.015	27.050	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	HIS	1	0.797	0.865	28.655	0.023	0.023	0.000	0.000	0.000	0.000
193	A	196	LEU	0	0.002	0.019	32.635	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.007	-0.018	35.476	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.955	0.981	38.978	0.027	0.027	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.000	-0.013	41.276	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.071	0.029	38.146	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	201	TYR	0	-0.019	-0.053	32.844	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.027	0.017	38.258	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	203	PRO	0	-0.017	-0.028	39.044	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.020	0.031	33.862	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	205	CYS	0	-0.036	-0.013	36.625	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.984	1.001	38.186	0.030	0.030	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.002	0.005	36.794	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.011	0.004	33.240	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	209	HIS	0	-0.011	-0.010	36.263	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	SER	0	0.009	0.009	39.481	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.028	-0.004	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	LEU	0	0.010	-0.026	34.183	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.019	0.018	37.751	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.913	0.961	37.050	0.058	0.058	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.109	-0.036	34.341	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.017	-0.024	38.103	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	217	NME	0	-0.011	0.018	40.383	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)