FMO DATABASE

FMODB ID: 3Q31L

Calculation Name: 3EGC-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EGC

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T0D1

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	270
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3484016.781021
FMO2-HF: Nuclear repulsion	3381223.1608
FMO2-HF: Total energy	-102793.620221
FMO2-MP2: Total energy	-103093.468789

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:65:ACE )

Summations of interaction energy for fragment #1(A:65: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.
2.844	-0.173	15.098	-7.969	-4.112	-0.031

Interaction energy analysis for fragmet #1(A:65:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.028

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	67	SER	0	-0.056	-0.023	3.702	0.073	1.400	-0.007	-0.510	-0.810	-0.001
4	A	68	ASN	0	0.008	0.014	4.233	0.184	0.306	0.000	-0.015	-0.107	0.000
5	A	69	VAL	0	0.001	0.015	5.795	0.233	0.233	0.000	0.000	0.000	0.000
6	A	70	VAL	0	0.010	0.013	6.466	0.252	0.252	0.000	0.000	0.000	0.000
7	A	71	GLY	0	0.011	0.001	8.362	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	72	LEU	0	-0.017	-0.004	11.507	0.037	0.037	0.000	0.000	0.000	0.000
9	A	73	ILE	0	-0.003	-0.004	14.541	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	74	VAL	0	0.025	0.000	17.355	0.006	0.006	0.000	0.000	0.000	0.000
11	A	75	SER	0	0.014	0.011	20.552	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	76	ASP	-1	-0.846	-0.949	23.889	0.057	0.057	0.000	0.000	0.000	0.000
13	A	77	ILE	0	0.007	-0.014	21.917	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	78	GLU	-1	-0.945	-0.958	24.993	0.042	0.042	0.000	0.000	0.000	0.000
15	A	79	ASN	0	-0.055	0.002	28.031	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	80	VAL	0	0.075	0.018	27.273	0.004	0.004	0.000	0.000	0.000	0.000
17	A	81	PHE	0	-0.024	-0.012	24.219	0.001	0.001	0.000	0.000	0.000	0.000
18	A	82	PHE	0	0.012	-0.014	22.613	0.005	0.005	0.000	0.000	0.000	0.000
19	A	83	ALA	0	0.049	0.046	22.453	0.005	0.005	0.000	0.000	0.000	0.000
20	A	84	GLU	-1	-0.896	-0.901	23.289	0.037	0.037	0.000	0.000	0.000	0.000
21	A	85	VAL	0	-0.022	-0.010	19.183	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	86	ALA	0	0.024	0.006	18.551	0.007	0.007	0.000	0.000	0.000	0.000
23	A	87	SER	0	-0.040	-0.004	18.378	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	88	GLY	0	0.011	-0.004	19.461	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	89	VAL	0	-0.034	-0.012	13.914	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	90	GLU	-1	-0.930	-0.968	14.534	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	91	SER	0	0.013	0.005	15.838	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	92	GLU	-1	-0.887	-0.962	13.247	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	93	ALA	0	0.008	-0.004	11.361	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	94	ARG	1	0.977	1.009	11.940	0.006	0.006	0.000	0.000	0.000	0.000
31	A	95	HIS	0	-0.092	-0.034	14.542	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	96	LYS	1	0.856	0.933	10.441	0.041	0.041	0.000	0.000	0.000	0.000
33	A	97	GLY	0	0.010	0.025	10.321	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	98	TYR	0	-0.081	-0.071	4.154	-0.066	-0.023	0.000	-0.010	-0.034	0.000
35	A	99	SER	0	-0.036	-0.025	9.478	0.076	0.076	0.000	0.000	0.000	0.000
36	A	100	VAL	0	-0.007	-0.020	10.239	0.053	0.053	0.000	0.000	0.000	0.000
37	A	101	LEU	0	-0.012	0.013	12.101	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	102	LEU	0	-0.005	-0.003	14.173	0.034	0.034	0.000	0.000	0.000	0.000
39	A	103	ALA	0	0.016	0.011	17.221	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	104	ASN	0	0.039	0.016	19.219	0.011	0.011	0.000	0.000	0.000	0.000
41	A	105	THR	0	-0.007	-0.004	21.601	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	106	ALA	0	-0.007	-0.001	24.146	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	107	GLU	-1	-0.840	-0.939	26.282	0.095	0.095	0.000	0.000	0.000	0.000
44	A	108	ASP	-1	-0.869	-0.926	26.806	0.088	0.088	0.000	0.000	0.000	0.000
45	A	109	ILE	0	-0.033	-0.030	24.019	0.008	0.008	0.000	0.000	0.000	0.000
46	A	110	VAL	0	-0.025	-0.010	24.283	0.014	0.014	0.000	0.000	0.000	0.000
47	A	111	ARG	1	0.982	0.983	24.186	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	112	GLU	-1	-0.771	-0.869	20.037	0.194	0.194	0.000	0.000	0.000	0.000
49	A	113	ARG	1	0.946	0.979	19.552	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	114	GLU	-1	-0.923	-0.965	19.785	0.118	0.118	0.000	0.000	0.000	0.000
51	A	115	ALA	0	-0.001	-0.003	17.856	0.004	0.004	0.000	0.000	0.000	0.000
52	A	116	VAL	0	-0.025	0.000	14.671	0.024	0.024	0.000	0.000	0.000	0.000
53	A	117	GLY	0	0.013	0.005	14.691	0.043	0.043	0.000	0.000	0.000	0.000
54	A	118	GLN	0	0.024	0.013	15.814	0.004	0.004	0.000	0.000	0.000	0.000
55	A	119	PHE	0	0.006	-0.014	12.087	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	120	PHE	0	0.007	0.000	9.485	0.038	0.038	0.000	0.000	0.000	0.000
57	A	121	GLU	-1	-0.976	-0.992	11.206	0.164	0.164	0.000	0.000	0.000	0.000
58	A	122	ARG	1	0.902	0.953	12.340	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	123	ARG	1	0.812	0.916	7.491	-0.422	-0.422	0.000	0.000	0.000	0.000
60	A	124	VAL	0	-0.009	0.016	7.303	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	125	ASP	-1	-0.753	-0.901	2.567	-0.483	-0.042	1.470	-1.203	-0.708	-0.008
62	A	126	GLY	0	0.045	0.010	4.158	0.568	0.717	0.000	-0.012	-0.136	0.000
63	A	127	LEU	0	-0.063	-0.018	7.093	-0.265	-0.265	0.000	0.000	0.000	0.000
64	A	128	ILE	0	0.034	0.020	10.758	0.001	0.001	0.000	0.000	0.000	0.000
65	A	129	LEU	0	-0.008	-0.003	13.372	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	130	ALA	0	-0.024	-0.013	16.602	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	131	PRO	0	-0.022	-0.002	20.144	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	132	SER	0	0.073	0.042	21.900	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	133	GLU	-1	-0.861	-0.902	24.974	0.091	0.091	0.000	0.000	0.000	0.000
70	A	134	GLY	0	0.023	0.001	27.502	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	135	GLU	-1	-0.993	-0.984	26.102	0.135	0.135	0.000	0.000	0.000	0.000
72	A	136	HIS	1	0.860	0.915	21.150	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	137	ASP	-1	-0.843	-0.924	21.276	0.194	0.194	0.000	0.000	0.000	0.000
74	A	138	TYR	0	0.024	-0.017	18.869	0.019	0.019	0.000	0.000	0.000	0.000
75	A	139	LEU	0	-0.035	-0.016	16.055	0.021	0.021	0.000	0.000	0.000	0.000
76	A	140	ARG	1	0.880	0.939	16.877	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	141	THR	0	-0.068	-0.060	18.680	0.002	0.002	0.000	0.000	0.000	0.000
78	A	142	GLU	-1	-0.871	-0.899	18.166	0.187	0.187	0.000	0.000	0.000	0.000
79	A	143	LEU	0	-0.045	-0.019	12.598	0.030	0.030	0.000	0.000	0.000	0.000
80	A	144	PRO	0	-0.005	0.010	10.620	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	145	LYS	1	0.998	0.987	12.109	-0.350	-0.350	0.000	0.000	0.000	0.000
82	A	146	THR	0	-0.059	-0.040	7.906	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	147	PHE	0	-0.021	-0.003	7.458	0.316	0.316	0.000	0.000	0.000	0.000
84	A	148	PRO	0	0.027	0.039	6.107	-0.301	-0.301	0.000	0.000	0.000	0.000
85	A	149	ILE	0	0.042	-0.001	9.154	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	150	VAL	0	-0.040	-0.019	11.702	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	151	ALA	0	0.020	0.018	13.998	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	152	VAL	0	0.046	0.019	17.273	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	153	ASN	0	-0.026	-0.012	19.658	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	154	ARG	1	0.758	0.858	22.580	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	155	GLU	-1	-0.866	-0.940	21.575	0.150	0.150	0.000	0.000	0.000	0.000
92	A	156	LEU	0	0.032	-0.001	17.213	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	157	ARG	1	0.853	0.939	21.382	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	158	ILE	0	0.055	0.021	18.247	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	159	PRO	0	-0.008	-0.021	18.945	0.017	0.017	0.000	0.000	0.000	0.000
96	A	160	GLY	0	0.011	0.002	15.423	0.021	0.021	0.000	0.000	0.000	0.000
97	A	161	CYS	0	-0.040	0.014	14.169	0.064	0.064	0.000	0.000	0.000	0.000
98	A	162	GLY	0	0.078	-0.106	14.458	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	163	ALA	0	-0.009	-0.034	16.024	0.002	0.002	0.000	0.000	0.000	0.000
100	A	164	VAL	0	0.022	0.046	17.101	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	165	LEU	0	-0.034	-0.022	19.919	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	166	SER	0	0.054	0.011	23.580	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	167	GLU	-1	-0.827	-0.902	26.881	0.059	0.059	0.000	0.000	0.000	0.000
104	A	168	ASN	0	-0.028	-0.026	28.204	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	169	VAL	0	0.023	0.011	31.811	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	170	ARG	1	0.953	0.968	32.557	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	171	GLY	0	0.054	0.048	34.152	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	172	ALA	0	0.032	0.005	35.507	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	173	ARG	1	0.894	0.960	37.656	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	174	THR	0	0.013	0.008	38.398	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	175	ALA	0	0.005	0.001	39.381	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	176	VAL	0	-0.005	-0.021	41.202	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	177	GLU	-1	-0.890	-0.956	43.200	0.032	0.032	0.000	0.000	0.000	0.000
114	A	178	TYR	0	0.006	0.007	44.216	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	179	LEU	0	-0.028	-0.016	44.993	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	180	ILE	0	-0.002	0.004	47.021	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	181	ALA	0	-0.021	-0.011	48.967	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	182	ARG	1	0.784	0.851	49.167	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	183	GLY	0	0.000	0.015	52.075	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	184	HIS	0	-0.050	0.002	50.320	0.000	0.000	0.000	0.000	0.000	0.000
121	A	185	THR	0	0.035	-0.007	52.103	0.001	0.001	0.000	0.000	0.000	0.000
122	A	186	ARG	1	0.905	0.969	52.544	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	187	ILE	0	0.007	0.015	46.424	0.000	0.000	0.000	0.000	0.000	0.000
124	A	188	GLY	0	0.060	0.009	46.759	0.001	0.001	0.000	0.000	0.000	0.000
125	A	189	ALA	0	-0.066	-0.016	41.254	0.000	0.000	0.000	0.000	0.000	0.000
126	A	190	ILE	0	0.015	0.021	40.740	0.000	0.000	0.000	0.000	0.000	0.000
127	A	191	VAL	0	-0.005	-0.025	36.455	0.002	0.002	0.000	0.000	0.000	0.000
128	A	192	GLY	0	0.091	0.042	34.654	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	193	SER	0	-0.016	-0.025	32.917	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	194	ALA	0	0.021	0.000	34.039	0.004	0.004	0.000	0.000	0.000	0.000
131	A	195	GLY	0	0.066	0.044	33.160	0.001	0.001	0.000	0.000	0.000	0.000
132	A	196	LEU	0	-0.013	0.020	28.246	0.006	0.006	0.000	0.000	0.000	0.000
133	A	197	MET	0	0.030	0.026	26.172	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	198	THR	0	0.029	0.018	27.772	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	199	SER	0	0.025	-0.001	30.378	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	200	ARG	1	0.879	0.926	29.980	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	201	GLU	-1	-0.831	-0.886	29.371	0.088	0.088	0.000	0.000	0.000	0.000
138	A	202	ARG	1	0.830	0.896	29.422	-0.073	-0.073	0.000	0.000	0.000	0.000
139	A	203	LEU	0	0.029	0.023	35.477	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	204	LYS	1	0.949	0.974	34.803	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	205	GLY	0	-0.009	-0.008	37.372	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	206	PHE	0	0.056	0.024	38.622	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	207	ARG	1	0.916	0.954	41.473	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	208	ALA	0	-0.039	-0.017	40.952	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	209	ALA	0	0.009	0.011	42.809	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	210	MET	0	-0.009	0.012	44.395	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	211	SER	0	-0.013	-0.013	46.008	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	212	ALA	0	-0.058	-0.021	45.993	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	213	ALA	0	-0.007	0.013	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	214	GLY	0	-0.016	0.000	50.531	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	215	LEU	0	-0.031	-0.015	50.626	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	216	PRO	0	-0.016	0.001	50.499	0.002	0.002	0.000	0.000	0.000	0.000
153	A	217	VAL	0	-0.001	-0.013	46.628	0.000	0.000	0.000	0.000	0.000	0.000
154	A	218	ARG	1	0.914	0.985	49.958	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	219	GLN	0	0.054	0.012	45.024	0.002	0.002	0.000	0.000	0.000	0.000
156	A	220	GLU	-1	-0.896	-0.947	47.596	0.032	0.032	0.000	0.000	0.000	0.000
157	A	221	TRP	0	0.009	-0.011	48.515	0.000	0.000	0.000	0.000	0.000	0.000
158	A	222	ILE	0	-0.065	-0.032	42.569	0.001	0.001	0.000	0.000	0.000	0.000
159	A	223	ALA	0	0.008	0.010	43.239	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	224	ALA	0	-0.006	0.001	38.516	0.002	0.002	0.000	0.000	0.000	0.000
161	A	225	GLY	0	0.033	0.021	37.238	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	226	GLY	0	-0.048	-0.038	36.947	0.004	0.004	0.000	0.000	0.000	0.000
163	A	227	VAL	0	0.034	0.013	38.817	0.001	0.001	0.000	0.000	0.000	0.000
164	A	228	ARG	1	0.860	0.902	32.545	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	229	ALA	0	-0.038	-0.018	32.365	0.002	0.002	0.000	0.000	0.000	0.000
166	A	230	ASP	-1	-0.899	-0.929	34.182	0.046	0.046	0.000	0.000	0.000	0.000
167	A	231	ASN	0	0.018	0.005	36.938	0.003	0.003	0.000	0.000	0.000	0.000
168	A	232	GLY	0	0.012	0.005	38.855	0.000	0.000	0.000	0.000	0.000	0.000
169	A	233	ARG	1	0.957	0.987	41.089	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	234	ASP	-1	-0.905	-0.945	44.153	0.034	0.034	0.000	0.000	0.000	0.000
171	A	235	GLY	0	-0.012	-0.014	43.878	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	236	ALA	0	0.034	0.005	44.758	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	237	ILE	0	0.016	0.001	46.261	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	238	LYS	1	0.929	0.961	48.012	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	239	VAL	0	-0.042	-0.022	46.443	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	240	LEU	0	-0.029	-0.022	48.698	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	241	THR	0	-0.058	-0.020	51.636	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	242	GLY	0	-0.012	-0.003	53.667	0.000	0.000	0.000	0.000	0.000	0.000
179	A	243	ALA	0	0.028	0.010	55.075	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	244	ASP	-1	-0.920	-0.972	55.561	0.024	0.024	0.000	0.000	0.000	0.000
181	A	245	ARG	1	0.867	0.956	53.322	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	246	PRO	0	0.027	-0.006	49.576	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	247	THR	0	-0.050	-0.034	52.050	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	248	ALA	0	0.029	0.030	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	249	LEU	0	-0.009	0.002	44.428	0.001	0.001	0.000	0.000	0.000	0.000
186	A	250	LEU	0	0.007	0.014	38.541	0.000	0.000	0.000	0.000	0.000	0.000
187	A	251	THR	0	-0.029	-0.016	39.401	0.001	0.001	0.000	0.000	0.000	0.000
188	A	252	SER	0	0.027	-0.006	34.895	0.000	0.000	0.000	0.000	0.000	0.000
189	A	253	SER	0	-0.030	-0.006	32.896	0.005	0.005	0.000	0.000	0.000	0.000
190	A	254	HIS	0	0.052	0.010	31.170	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	255	ARG	1	0.975	1.002	31.732	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	256	ILE	0	0.016	0.010	35.683	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	257	THR	0	-0.055	-0.008	38.180	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	258	GLU	-1	-0.893	-0.940	37.800	0.034	0.034	0.000	0.000	0.000	0.000
195	A	259	GLY	0	0.022	0.024	40.458	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	260	ALA	0	-0.010	-0.025	42.346	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	261	MET	0	-0.002	0.000	43.912	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	262	GLN	0	0.025	-0.005	42.194	0.000	0.000	0.000	0.000	0.000	0.000
199	A	263	ALA	0	-0.012	-0.017	46.393	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	264	LEU	0	-0.026	0.002	48.340	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	265	ASN	0	-0.030	-0.017	49.991	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	266	VAL	0	0.016	0.029	49.614	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	267	LEU	0	-0.057	-0.035	51.934	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	268	GLY	0	-0.010	0.019	54.412	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	269	LEU	0	-0.093	-0.051	52.816	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	270	ARG	1	0.857	0.874	53.622	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	271	TYR	0	-0.015	-0.033	46.496	0.001	0.001	0.000	0.000	0.000	0.000
208	A	272	GLY	0	0.021	0.008	50.926	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	273	PRO	0	-0.031	-0.019	52.284	0.000	0.000	0.000	0.000	0.000	0.000
210	A	274	ASP	-1	-0.822	-0.854	54.456	0.019	0.019	0.000	0.000	0.000	0.000
211	A	275	VAL	0	-0.001	-0.018	48.643	0.001	0.001	0.000	0.000	0.000	0.000
212	A	276	GLU	-1	-0.768	-0.823	48.410	0.021	0.021	0.000	0.000	0.000	0.000
213	A	277	ILE	0	0.002	-0.018	42.585	0.001	0.001	0.000	0.000	0.000	0.000
214	A	278	VAL	0	-0.002	0.018	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	279	SER	0	-0.010	-0.033	37.855	0.003	0.003	0.000	0.000	0.000	0.000
216	A	280	PHE	0	-0.015	-0.014	32.103	0.001	0.001	0.000	0.000	0.000	0.000
217	A	281	ASP	-1	-0.830	-0.918	31.071	0.057	0.057	0.000	0.000	0.000	0.000
218	A	282	ASN	0	-0.024	-0.042	32.962	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	283	LEU	0	0.015	0.001	33.294	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	284	PRO	0	0.039	0.004	35.325	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	285	TRP	0	0.061	0.020	37.697	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	286	MET	0	-0.002	0.023	37.070	0.000	0.000	0.000	0.000	0.000	0.000
223	A	287	ALA	0	-0.014	0.002	41.570	0.000	0.000	0.000	0.000	0.000	0.000
224	A	288	PHE	0	-0.051	-0.028	41.847	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	289	LEU	0	-0.043	-0.010	44.262	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	290	ASP	-1	-0.940	-0.931	47.426	0.014	0.014	0.000	0.000	0.000	0.000
227	A	291	PRO	0	-0.005	-0.027	49.031	0.000	0.000	0.000	0.000	0.000	0.000
228	A	292	PRO	0	0.054	0.021	44.937	0.001	0.001	0.000	0.000	0.000	0.000
229	A	293	LEU	0	-0.028	-0.006	41.087	0.001	0.001	0.000	0.000	0.000	0.000
230	A	294	PRO	0	-0.020	-0.010	41.758	0.001	0.001	0.000	0.000	0.000	0.000
231	A	295	VAL	0	0.020	0.008	36.456	0.002	0.002	0.000	0.000	0.000	0.000
232	A	296	VAL	0	-0.055	-0.023	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	297	GLU	-1	-0.850	-0.912	31.251	0.034	0.034	0.000	0.000	0.000	0.000
234	A	298	GLN	0	0.001	-0.007	27.885	0.008	0.008	0.000	0.000	0.000	0.000
235	A	299	PRO	0	0.036	0.030	25.425	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	300	THR	0	-0.030	-0.082	24.427	0.006	0.006	0.000	0.000	0.000	0.000
237	A	301	ARG	1	1.024	1.004	22.373	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	302	ARG	1	0.828	0.892	20.853	-0.048	-0.048	0.000	0.000	0.000	0.000
239	A	303	ILE	0	0.014	-0.002	20.248	0.010	0.010	0.000	0.000	0.000	0.000
240	A	304	GLY	0	0.030	0.011	17.859	0.021	0.021	0.000	0.000	0.000	0.000
241	A	305	GLN	0	-0.005	-0.011	16.152	0.023	0.023	0.000	0.000	0.000	0.000
242	A	306	GLU	-1	-0.799	-0.892	15.486	0.088	0.088	0.000	0.000	0.000	0.000
243	A	307	ALA	0	0.002	0.007	15.141	0.026	0.026	0.000	0.000	0.000	0.000
244	A	308	MET	0	0.007	0.004	10.485	0.091	0.091	0.000	0.000	0.000	0.000
245	A	309	ARG	1	0.864	0.944	10.870	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	310	MET	0	-0.095	0.156	11.482	0.010	0.010	0.000	0.000	0.000	0.000
247	A	311	LEU	0	0.021	-0.004	7.561	0.062	0.062	0.000	0.000	0.000	0.000
248	A	312	ILE	0	0.027	0.020	6.834	0.290	0.290	0.000	0.000	0.000	0.000
249	A	313	HIS	0	-0.069	-0.033	6.604	0.044	0.044	0.000	0.000	0.000	0.000
250	A	314	MET	0	-0.070	-0.022	7.787	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	315	ILE	0	-0.031	0.036	2.135	5.096	-1.486	13.384	-5.218	-1.583	-0.012
252	A	316	GLU	-1	-0.902	-0.929	2.901	-2.426	-0.924	0.251	-0.998	-0.756	-0.010
253	A	317	GLY	0	-0.021	0.003	4.755	-0.110	-0.129	0.000	-0.003	0.022	0.000
254	A	318	THR	0	-0.036	-0.009	7.472	-0.062	-0.062	0.000	0.000	0.000	0.000
255	A	319	GLY	0	-0.013	-0.016	10.051	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	320	ASN	0	-0.022	-0.010	10.811	0.094	0.094	0.000	0.000	0.000	0.000
257	A	321	ALA	0	0.049	0.013	13.256	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	322	THR	0	-0.019	-0.031	14.331	-0.037	-0.037	0.000	0.000	0.000	0.000
259	A	323	GLU	-1	-0.821	-0.896	17.911	0.145	0.145	0.000	0.000	0.000	0.000
260	A	324	MET	0	-0.027	-0.019	19.149	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	325	ARG	1	0.724	0.826	21.751	-0.104	-0.104	0.000	0.000	0.000	0.000
262	A	326	LEU	0	-0.005	-0.014	21.880	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	327	GLN	0	-0.013	-0.009	25.741	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	328	THR	0	-0.081	-0.034	28.948	0.000	0.000	0.000	0.000	0.000	0.000
265	A	329	ARG	1	0.891	0.941	31.259	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	330	PHE	0	0.013	0.008	34.434	0.001	0.001	0.000	0.000	0.000	0.000
267	A	331	VAL	0	-0.024	-0.010	36.522	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	332	THR	0	0.032	0.006	39.351	0.001	0.001	0.000	0.000	0.000	0.000
269	A	333	HIS	0	-0.020	-0.001	39.397	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	334	NME	0	0.011	0.014	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:65:ACE )