FMO DATABASE

FMODB ID: 43R8N

Calculation Name: 1ES6-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES6

Chain ID: A

ChEMBL ID:

UniProt ID: Q77DJ6

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	275
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3496263.450978
FMO2-HF: Nuclear repulsion	3394293.431643
FMO2-HF: Total energy	-101970.019335
FMO2-MP2: Total energy	-102269.349897

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:43:ACE )

Summations of interaction energy for fragment #1(A:43: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.
2.351	0.476	10.744	-4.332	-4.537	-0.028

Interaction energy analysis for fragmet #1(A:43:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.004

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	45	ASP	-1	-0.856	-0.935	3.791	-0.595	0.500	-0.007	-0.472	-0.616	-0.001
4	A	46	THR	0	-0.010	0.000	7.243	0.098	0.098	0.000	0.000	0.000	0.000
5	A	47	PRO	0	-0.095	-0.031	11.000	0.007	0.007	0.000	0.000	0.000	0.000
6	A	48	SER	0	0.032	0.021	13.527	0.036	0.036	0.000	0.000	0.000	0.000
7	A	49	ASN	0	0.011	-0.001	16.343	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	50	PRO	0	-0.011	-0.017	19.888	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	51	LEU	0	0.000	-0.003	21.640	0.017	0.017	0.000	0.000	0.000	0.000
10	A	52	ARG	1	0.936	0.950	24.167	0.115	0.115	0.000	0.000	0.000	0.000
11	A	53	PRO	0	-0.034	-0.007	26.086	0.002	0.002	0.000	0.000	0.000	0.000
12	A	54	ILE	0	0.022	0.025	27.913	0.006	0.006	0.000	0.000	0.000	0.000
13	A	55	ALA	0	0.019	-0.008	30.531	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	56	ASP	-1	-0.827	-0.895	31.798	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	57	ASP	-1	-0.877	-0.943	33.388	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	58	THR	0	-0.153	-0.094	35.225	0.004	0.004	0.000	0.000	0.000	0.000
17	A	59	ILE	0	-0.060	-0.021	32.803	0.001	0.001	0.000	0.000	0.000	0.000
18	A	60	ASP	-1	-0.793	-0.849	37.270	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	61	HIS	0	-0.059	-0.049	39.512	0.001	0.001	0.000	0.000	0.000	0.000
20	A	62	ALA	0	0.015	0.002	40.528	0.000	0.000	0.000	0.000	0.000	0.000
21	A	63	SER	0	-0.050	-0.066	40.697	0.002	0.002	0.000	0.000	0.000	0.000
22	A	64	HIS	0	-0.069	-0.071	35.280	0.000	0.000	0.000	0.000	0.000	0.000
23	A	65	THR	0	-0.017	-0.003	39.405	0.000	0.000	0.000	0.000	0.000	0.000
24	A	66	PRO	0	0.003	0.018	41.550	0.001	0.001	0.000	0.000	0.000	0.000
25	A	67	GLY	0	0.044	0.009	41.941	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	68	SER	0	-0.042	-0.017	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	69	VAL	0	-0.009	0.013	38.475	0.000	0.000	0.000	0.000	0.000	0.000
28	A	70	SER	0	0.037	0.020	34.890	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	71	SER	0	-0.014	-0.003	33.722	0.002	0.002	0.000	0.000	0.000	0.000
30	A	72	ALA	0	0.009	0.017	29.607	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	73	PHE	0	0.028	-0.004	27.498	0.000	0.000	0.000	0.000	0.000	0.000
32	A	74	ILE	0	0.014	-0.010	24.280	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	75	LEU	0	-0.003	0.015	22.227	0.003	0.003	0.000	0.000	0.000	0.000
34	A	76	GLU	-1	-0.927	-0.974	22.774	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	77	ALA	0	0.005	-0.001	19.685	0.003	0.003	0.000	0.000	0.000	0.000
36	A	78	MET	0	-0.019	0.012	20.923	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	79	VAL	0	0.007	-0.002	17.054	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	80	ASN	0	-0.012	0.018	19.391	0.032	0.032	0.000	0.000	0.000	0.000
39	A	81	VAL	0	-0.001	-0.004	13.817	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	82	ILE	0	0.021	0.006	15.064	0.043	0.043	0.000	0.000	0.000	0.000
41	A	83	SER	0	0.017	-0.003	12.380	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	84	GLY	0	0.031	0.021	14.359	0.034	0.034	0.000	0.000	0.000	0.000
43	A	85	PRO	0	0.004	-0.003	16.285	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	86	LYS	1	0.959	0.989	17.794	0.040	0.040	0.000	0.000	0.000	0.000
45	A	87	VAL	0	0.027	0.009	17.845	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	88	LEU	0	-0.086	-0.047	13.766	0.020	0.020	0.000	0.000	0.000	0.000
47	A	89	MET	0	0.005	0.009	17.589	0.010	0.010	0.000	0.000	0.000	0.000
48	A	90	LYS	1	0.948	0.969	19.765	0.077	0.077	0.000	0.000	0.000	0.000
49	A	91	GLN	0	-0.016	-0.009	22.597	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	92	ILE	0	0.021	0.008	19.031	0.012	0.012	0.000	0.000	0.000	0.000
51	A	93	PRO	0	0.028	0.011	20.824	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	94	ILE	0	-0.028	-0.018	15.734	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	TRP	0	0.005	0.001	19.671	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	96	LEU	0	-0.030	-0.018	17.230	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	97	PRO	0	0.020	0.024	19.898	0.007	0.007	0.000	0.000	0.000	0.000
56	A	98	LEU	0	0.034	0.022	21.813	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	99	GLY	0	0.007	-0.002	23.362	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	100	VAL	0	-0.007	-0.009	25.743	0.003	0.003	0.000	0.000	0.000	0.000
59	A	101	ALA	0	-0.022	-0.011	29.385	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	102	ASP	-1	-0.776	-0.854	31.626	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	103	GLN	0	-0.015	-0.027	34.781	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	104	LYS	1	0.819	0.916	36.787	0.042	0.042	0.000	0.000	0.000	0.000
63	A	105	THR	0	-0.027	0.006	33.465	0.002	0.002	0.000	0.000	0.000	0.000
64	A	106	TYR	0	-0.039	-0.052	31.753	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	107	SER	0	0.053	0.036	35.489	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	108	PHE	0	0.074	0.014	34.227	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.821	-0.904	35.261	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	110	SER	0	-0.032	-0.021	35.146	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	111	THR	0	-0.015	0.006	29.975	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	112	THR	0	0.019	0.006	30.912	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	113	ALA	0	-0.006	-0.002	31.915	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	114	ALA	0	-0.010	0.001	29.353	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	115	ILE	0	0.003	0.012	26.439	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	116	MET	0	0.034	0.026	27.570	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	117	LEU	0	-0.044	0.000	30.122	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	118	ALA	0	-0.008	-0.001	25.515	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	119	SER	0	-0.041	-0.013	23.723	0.006	0.006	0.000	0.000	0.000	0.000
78	A	120	TYR	0	-0.030	-0.045	20.331	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	121	THR	0	-0.004	0.012	16.106	0.006	0.006	0.000	0.000	0.000	0.000
80	A	122	ILE	0	0.044	0.019	14.098	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	123	THR	0	0.011	-0.004	8.822	0.009	0.009	0.000	0.000	0.000	0.000
82	A	124	HIS	1	0.856	0.945	6.564	0.697	0.697	0.000	0.000	0.000	0.000
83	A	125	PHE	0	-0.040	-0.009	4.333	-0.401	-0.155	0.000	-0.096	-0.150	0.000
84	A	126	GLY	0	0.035	0.014	3.627	0.133	0.518	0.020	-0.105	-0.300	0.000
85	A	127	LYS	1	0.926	0.971	2.111	1.113	0.033	10.379	-6.327	-2.971	-0.023
86	A	128	ALA	0	0.039	0.025	2.922	1.549	-1.590	0.261	2.939	-0.062	-0.002
87	A	129	THR	0	-0.035	-0.022	5.645	-0.502	-0.502	0.000	0.000	0.000	0.000
88	A	130	ASN	0	-0.014	-0.005	6.378	0.018	0.018	0.000	0.000	0.000	0.000
89	A	131	PRO	0	0.001	0.028	5.696	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	132	LEU	0	0.010	-0.003	6.638	0.058	0.058	0.000	0.000	0.000	0.000
91	A	133	VAL	0	-0.001	-0.004	8.408	-0.242	-0.242	0.000	0.000	0.000	0.000
92	A	134	ARG	1	0.880	0.932	10.384	0.757	0.757	0.000	0.000	0.000	0.000
93	A	135	VAL	0	0.048	0.037	12.361	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	136	ASN	0	0.013	-0.005	14.023	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	137	ARG	1	0.896	0.949	17.074	0.159	0.159	0.000	0.000	0.000	0.000
96	A	138	LEU	0	-0.052	-0.033	19.020	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	139	GLY	0	-0.001	0.002	22.053	0.017	0.017	0.000	0.000	0.000	0.000
98	A	140	PRO	0	-0.010	-0.016	23.804	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	141	GLY	0	0.045	0.039	24.735	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	142	ILE	0	-0.070	-0.045	25.380	0.010	0.010	0.000	0.000	0.000	0.000
101	A	143	PRO	0	0.026	0.009	27.754	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	144	ASP	-1	-0.839	-0.921	28.424	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	145	HIS	0	-0.016	0.001	27.181	0.000	0.000	0.000	0.000	0.000	0.000
104	A	146	PRO	0	0.034	0.008	27.041	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	147	LEU	0	-0.006	0.012	25.037	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	148	ARG	1	0.942	0.932	18.656	0.130	0.130	0.000	0.000	0.000	0.000
107	A	149	LEU	0	-0.013	0.018	19.084	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	150	LEU	0	-0.008	-0.011	21.271	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	151	ARG	1	0.890	0.985	22.874	0.103	0.103	0.000	0.000	0.000	0.000
110	A	152	ILE	0	-0.039	-0.033	18.076	0.001	0.001	0.000	0.000	0.000	0.000
111	A	153	GLY	0	0.047	0.035	19.988	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	154	ASN	0	-0.116	-0.072	15.048	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	155	GLN	0	0.027	0.011	16.028	0.025	0.025	0.000	0.000	0.000	0.000
114	A	156	ALA	0	-0.007	-0.005	11.288	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	157	PHE	0	0.052	0.030	12.780	0.060	0.060	0.000	0.000	0.000	0.000
116	A	158	LEU	0	0.046	0.024	10.413	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	159	GLN	0	0.067	0.027	9.288	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	160	GLU	-1	-0.962	-0.984	11.966	0.044	0.044	0.000	0.000	0.000	0.000
119	A	161	PHE	0	0.024	0.007	14.659	0.013	0.013	0.000	0.000	0.000	0.000
120	A	162	VAL	0	-0.042	-0.022	14.483	0.002	0.002	0.000	0.000	0.000	0.000
121	A	163	LEU	0	-0.038	-0.017	12.726	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	164	PRO	0	-0.001	0.006	16.431	0.019	0.019	0.000	0.000	0.000	0.000
123	A	165	PRO	0	0.003	0.017	16.854	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	166	VAL	0	-0.007	-0.008	16.973	0.013	0.013	0.000	0.000	0.000	0.000
125	A	167	GLN	0	-0.016	-0.023	15.282	0.001	0.001	0.000	0.000	0.000	0.000
126	A	168	LEU	0	0.005	0.004	12.416	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	169	PRO	0	-0.014	0.009	10.870	0.047	0.047	0.000	0.000	0.000	0.000
128	A	170	GLN	0	0.041	0.012	4.965	0.416	0.416	0.000	0.000	0.000	0.000
129	A	171	TYR	0	-0.016	-0.018	3.161	-0.486	0.132	0.091	-0.271	-0.438	-0.002
130	A	172	PHE	0	-0.043	-0.025	7.268	0.109	0.109	0.000	0.000	0.000	0.000
131	A	173	THR	0	0.021	0.020	9.414	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	174	PHE	0	0.015	-0.013	11.932	0.050	0.050	0.000	0.000	0.000	0.000
133	A	175	ASP	-1	-0.844	-0.908	15.096	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	176	LEU	0	-0.044	-0.022	18.675	0.012	0.012	0.000	0.000	0.000	0.000
135	A	177	THR	0	0.004	-0.005	20.442	0.012	0.012	0.000	0.000	0.000	0.000
136	A	178	ALA	0	0.007	0.000	23.624	0.013	0.013	0.000	0.000	0.000	0.000
137	A	179	LEU	0	0.002	0.003	22.237	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	180	LYS	1	0.911	0.972	25.170	0.091	0.091	0.000	0.000	0.000	0.000
139	A	181	LEU	0	-0.001	0.004	26.644	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	182	ILE	0	0.001	-0.002	27.701	0.009	0.009	0.000	0.000	0.000	0.000
141	A	183	THR	0	-0.015	-0.014	29.443	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	184	GLN	0	-0.013	-0.006	32.065	0.002	0.002	0.000	0.000	0.000	0.000
143	A	185	PRO	0	0.035	0.031	34.190	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	186	LEU	0	-0.017	-0.015	32.480	0.001	0.001	0.000	0.000	0.000	0.000
145	A	187	PRO	0	0.012	0.002	36.572	0.002	0.002	0.000	0.000	0.000	0.000
146	A	188	ALA	0	0.057	0.031	39.460	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	189	ALA	0	-0.022	0.007	41.469	0.000	0.000	0.000	0.000	0.000	0.000
148	A	190	THR	0	-0.026	-0.026	35.330	0.000	0.000	0.000	0.000	0.000	0.000
149	A	191	TRP	0	0.002	-0.005	36.715	0.000	0.000	0.000	0.000	0.000	0.000
150	A	192	THR	0	-0.020	-0.037	33.517	0.000	0.000	0.000	0.000	0.000	0.000
151	A	193	ASP	-1	-0.772	-0.867	33.801	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	194	ASP	-1	-0.857	-0.906	36.026	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	195	THR	0	-0.018	-0.031	37.195	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	196	PRO	0	-0.003	0.004	33.488	0.003	0.003	0.000	0.000	0.000	0.000
155	A	197	THR	0	-0.016	-0.022	34.010	0.001	0.001	0.000	0.000	0.000	0.000
156	A	198	GLY	0	0.008	-0.010	30.762	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	199	SER	0	-0.010	0.007	28.407	0.002	0.002	0.000	0.000	0.000	0.000
158	A	200	ASN	0	-0.147	-0.037	26.085	0.001	0.001	0.000	0.000	0.000	0.000
159	A	201	GLY	0	0.069	0.004	29.487	0.004	0.004	0.000	0.000	0.000	0.000
160	A	202	ALA	0	-0.042	-0.015	29.966	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	203	LEU	0	0.000	0.001	30.498	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	204	ARG	1	0.864	0.900	30.162	0.037	0.037	0.000	0.000	0.000	0.000
163	A	205	PRO	0	0.014	0.028	30.263	0.000	0.000	0.000	0.000	0.000	0.000
164	A	206	GLY	0	0.028	0.007	28.956	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	207	ILE	0	0.000	0.004	29.429	0.005	0.005	0.000	0.000	0.000	0.000
166	A	208	SER	0	-0.022	-0.002	25.047	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	209	PHE	0	0.053	0.020	25.700	0.003	0.003	0.000	0.000	0.000	0.000
168	A	210	HIS	0	0.117	0.044	20.755	0.004	0.004	0.000	0.000	0.000	0.000
169	A	211	PRO	0	0.008	0.008	21.374	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	212	LYS	1	0.876	0.939	16.861	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	213	LEU	0	-0.053	-0.009	18.225	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	214	ARG	1	0.875	0.937	16.207	0.074	0.074	0.000	0.000	0.000	0.000
173	A	215	PRO	0	0.007	0.001	21.358	0.000	0.000	0.000	0.000	0.000	0.000
174	A	216	ILE	0	0.021	0.011	25.023	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	217	LEU	0	-0.027	-0.021	26.984	0.006	0.006	0.000	0.000	0.000	0.000
176	A	218	LEU	0	0.009	0.007	29.608	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	219	PRO	0	-0.006	0.009	33.336	0.000	0.000	0.000	0.000	0.000	0.000
178	A	220	ASN	0	-0.011	-0.019	35.302	0.004	0.004	0.000	0.000	0.000	0.000
179	A	221	LYS	1	0.817	0.927	36.992	0.030	0.030	0.000	0.000	0.000	0.000
180	A	222	SER	0	-0.024	-0.016	39.712	0.001	0.001	0.000	0.000	0.000	0.000
181	A	223	GLY	0	0.062	0.011	42.171	0.002	0.002	0.000	0.000	0.000	0.000
182	A	224	LYS	1	0.925	0.968	45.227	0.009	0.009	0.000	0.000	0.000	0.000
183	A	225	LYS	1	0.814	0.909	42.952	0.012	0.012	0.000	0.000	0.000	0.000
184	A	226	GLY	0	0.072	0.054	41.780	0.000	0.000	0.000	0.000	0.000	0.000
185	A	227	ASN	0	-0.008	-0.022	38.195	0.000	0.000	0.000	0.000	0.000	0.000
186	A	228	SER	0	0.067	0.026	34.938	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	229	ALA	0	0.035	0.033	36.746	0.002	0.002	0.000	0.000	0.000	0.000
188	A	230	ASP	-1	-0.867	-0.939	40.028	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	231	LEU	0	0.019	0.026	34.689	0.000	0.000	0.000	0.000	0.000	0.000
190	A	232	THR	0	-0.024	-0.025	35.068	0.001	0.001	0.000	0.000	0.000	0.000
191	A	233	SER	0	-0.003	0.003	38.065	0.002	0.002	0.000	0.000	0.000	0.000
192	A	234	PRO	0	0.052	0.014	41.235	0.000	0.000	0.000	0.000	0.000	0.000
193	A	235	GLU	-1	-0.925	-0.950	43.016	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	236	LYS	1	0.827	0.921	39.893	0.017	0.017	0.000	0.000	0.000	0.000
195	A	237	ILE	0	0.005	0.006	37.387	0.000	0.000	0.000	0.000	0.000	0.000
196	A	238	GLN	0	0.010	0.002	39.537	0.001	0.001	0.000	0.000	0.000	0.000
197	A	239	ALA	0	0.003	0.002	42.224	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	ILE	0	0.006	-0.006	35.779	0.000	0.000	0.000	0.000	0.000	0.000
199	A	241	MET	0	-0.013	-0.010	36.034	0.000	0.000	0.000	0.000	0.000	0.000
200	A	242	THR	0	-0.029	-0.005	39.269	0.001	0.001	0.000	0.000	0.000	0.000
201	A	243	SER	0	-0.010	-0.018	40.492	0.000	0.000	0.000	0.000	0.000	0.000
202	A	244	LEU	0	-0.005	0.009	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	245	GLN	0	-0.048	-0.021	37.932	0.000	0.000	0.000	0.000	0.000	0.000
204	A	246	ASP	-1	-0.928	-0.966	40.094	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	247	PHE	0	-0.079	-0.040	34.675	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	248	LYS	1	0.909	0.967	37.299	0.017	0.017	0.000	0.000	0.000	0.000
207	A	249	ILE	0	-0.014	0.006	30.599	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	250	VAL	0	-0.028	-0.015	34.387	0.002	0.002	0.000	0.000	0.000	0.000
209	A	251	PRO	0	-0.003	-0.026	33.770	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	252	ILE	0	-0.021	0.007	33.317	0.001	0.001	0.000	0.000	0.000	0.000
211	A	253	ASP	-1	-0.807	-0.928	32.891	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	254	PRO	0	0.012	-0.006	31.996	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	255	THR	0	-0.067	-0.021	30.998	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	256	LYS	1	0.891	0.962	29.213	0.053	0.053	0.000	0.000	0.000	0.000
215	A	257	ASN	0	-0.055	-0.026	25.210	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	258	ILE	0	0.000	0.008	27.431	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	259	MET	0	0.034	0.016	29.225	0.004	0.004	0.000	0.000	0.000	0.000
218	A	260	GLY	0	0.035	-0.002	31.195	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	261	ILE	0	-0.009	0.005	29.801	0.003	0.003	0.000	0.000	0.000	0.000
220	A	262	GLU	-1	-0.885	-0.962	34.026	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	263	VAL	0	-0.001	-0.006	36.525	0.002	0.002	0.000	0.000	0.000	0.000
222	A	264	PRO	0	0.041	0.028	39.249	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	265	GLU	-1	-0.845	-0.945	42.670	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	266	THR	0	-0.029	-0.021	44.906	0.000	0.000	0.000	0.000	0.000	0.000
225	A	267	LEU	0	0.018	0.020	38.353	0.000	0.000	0.000	0.000	0.000	0.000
226	A	268	VAL	0	0.048	0.028	40.338	0.000	0.000	0.000	0.000	0.000	0.000
227	A	269	LEU	0	-0.017	-0.003	42.101	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	270	LYS	1	0.900	0.964	43.537	0.011	0.011	0.000	0.000	0.000	0.000
229	A	271	LEU	0	-0.006	-0.007	37.330	0.000	0.000	0.000	0.000	0.000	0.000
230	A	272	THR	0	-0.046	-0.041	39.667	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	273	GLY	0	0.021	0.014	42.079	0.000	0.000	0.000	0.000	0.000	0.000
232	A	274	NME	0	-0.018	-0.011	45.844	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	280	ACE	0	-0.007	-0.018	45.629	0.000	0.000	0.000	0.000	0.000	0.000
234	A	281	GLY	0	0.005	-0.008	45.451	0.000	0.000	0.000	0.000	0.000	0.000
235	A	282	GLN	0	-0.038	-0.011	41.056	0.001	0.001	0.000	0.000	0.000	0.000
236	A	283	PRO	0	-0.004	0.013	40.568	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	284	ILE	0	0.039	0.026	35.387	0.001	0.001	0.000	0.000	0.000	0.000
238	A	285	ILE	0	0.000	0.011	31.112	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	286	PRO	0	0.006	0.009	31.365	0.001	0.001	0.000	0.000	0.000	0.000
240	A	287	VAL	0	0.012	-0.005	26.245	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	288	LEU	0	-0.037	-0.010	25.188	0.001	0.001	0.000	0.000	0.000	0.000
242	A	289	LEU	0	0.008	0.000	23.222	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	290	PRO	0	-0.014	-0.014	19.068	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	291	LYS	1	0.989	0.991	21.090	0.074	0.074	0.000	0.000	0.000	0.000
245	A	292	TYR	0	-0.048	-0.034	19.131	0.017	0.017	0.000	0.000	0.000	0.000
246	A	293	ILE	0	0.040	0.035	20.105	0.005	0.005	0.000	0.000	0.000	0.000
247	A	294	GLY	0	-0.031	-0.017	21.862	0.009	0.009	0.000	0.000	0.000	0.000
248	A	295	LEU	0	-0.066	-0.032	24.843	0.004	0.004	0.000	0.000	0.000	0.000
249	A	296	ASP	-1	-0.818	-0.944	26.144	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	297	PRO	0	-0.045	-0.006	28.662	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	298	VAL	0	0.028	-0.018	28.819	0.002	0.002	0.000	0.000	0.000	0.000
252	A	299	ALA	0	-0.010	0.043	30.924	0.001	0.001	0.000	0.000	0.000	0.000
253	A	300	PRO	0	0.007	-0.016	34.329	0.001	0.001	0.000	0.000	0.000	0.000
254	A	301	GLY	0	-0.091	-0.028	31.047	0.003	0.003	0.000	0.000	0.000	0.000
255	A	302	ASP	-1	-0.910	-0.957	30.568	0.012	0.012	0.000	0.000	0.000	0.000
256	A	303	LEU	0	-0.013	0.001	30.395	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	304	THR	0	-0.011	-0.005	28.686	0.003	0.003	0.000	0.000	0.000	0.000
258	A	305	MET	0	0.007	0.007	30.261	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	306	VAL	0	-0.024	-0.014	26.157	0.004	0.004	0.000	0.000	0.000	0.000
260	A	307	ILE	0	-0.008	-0.001	29.298	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	308	THR	0	-0.051	-0.037	25.962	0.001	0.001	0.000	0.000	0.000	0.000
262	A	309	GLN	0	0.016	-0.012	26.054	0.001	0.001	0.000	0.000	0.000	0.000
263	A	310	ASP	-1	-0.785	-0.881	25.233	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	311	CYS	0	-0.041	-0.012	24.070	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	312	ASP	-1	-0.926	-0.958	24.198	-0.071	-0.071	0.000	0.000	0.000	0.000
266	A	313	THR	0	-0.033	-0.033	24.988	0.000	0.000	0.000	0.000	0.000	0.000
267	A	314	CYM	-1	-0.860	-0.880	22.593	-0.113	-0.113	0.000	0.000	0.000	0.000
268	A	315	HIS	0	-0.006	-0.003	25.143	0.006	0.006	0.000	0.000	0.000	0.000
269	A	316	SER	0	-0.014	-0.028	21.449	0.003	0.003	0.000	0.000	0.000	0.000
270	A	317	PRO	0	0.109	0.055	20.859	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	318	ALA	0	0.025	0.011	17.903	0.006	0.006	0.000	0.000	0.000	0.000
272	A	319	SER	0	-0.050	-0.029	16.407	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	320	LEU	0	-0.082	-0.044	10.434	0.026	0.026	0.000	0.000	0.000	0.000
274	A	321	PRO	0	-0.012	0.000	14.201	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	322	NME	0	0.014	0.013	13.131	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ACE )