FMO DATABASE

FMODB ID: G6LL1

Calculation Name: 3ETU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ETU

Chain ID: A

ChEMBL ID:

UniProt ID: P53847

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4462282.346539
FMO2-HF: Nuclear repulsion	4333047.325621
FMO2-HF: Total energy	-129235.020918
FMO2-MP2: Total energy	-129612.247113

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:37:ASP)

Summations of interaction energy for fragment #1(A:37:ASP)

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.
-18.271	-8.024	5.524	-8.082	-7.686	-0.021

Interaction energy analysis for fragmet #1(A:37:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.882 / q_NPA : -0.949

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	39	SER	0	0.027	0.007	2.858	-10.478	-7.243	0.105	-1.605	-1.735	0.005
4	A	40	ASP	-1	-0.861	-0.924	2.226	43.963	47.705	5.214	-4.872	-4.083	-0.038
5	A	41	LEU	0	-0.045	-0.032	3.138	-13.119	-9.926	0.206	-1.602	-1.796	0.012
6	A	42	LEU	0	0.002	0.009	5.609	-5.938	-5.861	-0.001	-0.003	-0.072	0.000
7	A	43	GLN	0	-0.001	-0.014	7.195	-2.853	-2.853	0.000	0.000	0.000	0.000
8	A	44	ARG	1	0.945	0.981	7.408	-34.059	-34.059	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.899	-0.957	9.607	23.761	23.761	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.046	-0.016	11.584	-2.284	-2.284	0.000	0.000	0.000	0.000
11	A	47	ILE	0	-0.038	-0.026	11.357	-1.865	-1.865	0.000	0.000	0.000	0.000
12	A	48	LEU	0	0.020	0.007	12.403	-1.386	-1.386	0.000	0.000	0.000	0.000
13	A	49	ALA	0	-0.019	0.013	15.661	-1.215	-1.215	0.000	0.000	0.000	0.000
14	A	50	ASN	0	-0.097	-0.063	17.129	-1.936	-1.936	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.916	-0.945	18.697	15.342	15.342	0.000	0.000	0.000	0.000
16	A	52	LEU	0	0.026	-0.001	20.417	-0.706	-0.706	0.000	0.000	0.000	0.000
17	A	53	ASN	0	0.016	0.009	23.180	-1.080	-1.080	0.000	0.000	0.000	0.000
18	A	54	ILE	0	-0.008	-0.004	20.493	-0.647	-0.647	0.000	0.000	0.000	0.000
19	A	55	LEU	0	0.007	-0.002	23.350	-0.627	-0.627	0.000	0.000	0.000	0.000
20	A	56	ASP	-1	-0.913	-0.932	26.336	9.848	9.848	0.000	0.000	0.000	0.000
21	A	57	ASN	0	0.026	0.005	27.651	-0.777	-0.777	0.000	0.000	0.000	0.000
22	A	58	LEU	0	-0.017	-0.015	27.405	-0.429	-0.429	0.000	0.000	0.000	0.000
23	A	59	LYS	1	0.993	0.992	29.847	-9.807	-9.807	0.000	0.000	0.000	0.000
24	A	60	THR	0	-0.038	-0.021	32.203	-0.448	-0.448	0.000	0.000	0.000	0.000
25	A	61	PHE	0	-0.032	-0.026	31.985	-0.328	-0.328	0.000	0.000	0.000	0.000
26	A	62	LEU	0	0.021	0.013	31.861	-0.276	-0.276	0.000	0.000	0.000	0.000
27	A	63	ASN	0	-0.012	-0.006	35.681	-0.290	-0.290	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.023	-0.007	37.385	-0.242	-0.242	0.000	0.000	0.000	0.000
29	A	65	ILE	0	0.020	0.014	35.966	-0.217	-0.217	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.941	0.970	39.596	-7.809	-7.809	0.000	0.000	0.000	0.000
31	A	67	GLU	-1	-0.906	-0.937	41.402	6.856	6.856	0.000	0.000	0.000	0.000
32	A	68	VAL	0	-0.011	-0.013	42.869	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	69	LYS	1	0.928	0.947	41.196	-7.712	-7.712	0.000	0.000	0.000	0.000
34	A	70	THR	0	-0.048	-0.017	44.998	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	71	ASN	0	0.042	0.008	47.145	-0.216	-0.216	0.000	0.000	0.000	0.000
36	A	72	LEU	0	-0.019	-0.001	47.031	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	73	ASN	0	-0.079	-0.045	46.832	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	74	ILE	0	-0.039	-0.002	50.726	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	75	LEU	0	-0.026	-0.018	53.000	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	76	GLU	-1	-0.864	-0.917	52.699	5.686	5.686	0.000	0.000	0.000	0.000
41	A	77	LEU	0	-0.069	-0.060	52.744	0.131	0.131	0.000	0.000	0.000	0.000
42	A	78	GLU	-1	-0.876	-0.916	53.488	5.633	5.633	0.000	0.000	0.000	0.000
43	A	79	ASN	0	0.073	0.015	51.104	0.064	0.064	0.000	0.000	0.000	0.000
44	A	80	CYS	0	-0.066	-0.016	48.042	0.156	0.156	0.000	0.000	0.000	0.000
45	A	81	TYR	0	0.062	0.034	47.967	0.196	0.196	0.000	0.000	0.000	0.000
46	A	82	TYR	0	0.027	-0.002	48.316	0.152	0.152	0.000	0.000	0.000	0.000
47	A	83	SER	0	-0.027	-0.011	45.233	0.096	0.096	0.000	0.000	0.000	0.000
48	A	84	LEU	0	0.007	-0.009	43.150	0.225	0.225	0.000	0.000	0.000	0.000
49	A	85	GLN	0	0.009	0.022	43.714	0.100	0.100	0.000	0.000	0.000	0.000
50	A	86	SER	0	-0.050	-0.027	42.663	0.108	0.108	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.026	-0.002	37.503	0.213	0.213	0.000	0.000	0.000	0.000
52	A	88	ARG	1	0.911	0.932	38.887	-7.416	-7.416	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.920	0.967	40.049	-7.204	-7.204	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.916	0.957	33.690	-8.994	-8.994	0.000	0.000	0.000	0.000
55	A	91	MET	0	-0.022	-0.011	34.975	0.208	0.208	0.000	0.000	0.000	0.000
56	A	92	ARG	1	0.935	0.996	35.048	-7.323	-7.323	0.000	0.000	0.000	0.000
57	A	93	ASN	0	-0.064	-0.043	35.853	0.039	0.039	0.000	0.000	0.000	0.000
58	A	94	ASN	0	-0.034	-0.006	29.830	0.452	0.452	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.067	0.023	29.285	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	96	ALA	0	-0.017	-0.009	25.785	0.229	0.229	0.000	0.000	0.000	0.000
61	A	97	TYR	0	0.051	0.018	26.738	0.196	0.196	0.000	0.000	0.000	0.000
62	A	98	LEU	0	0.034	0.006	28.820	0.124	0.124	0.000	0.000	0.000	0.000
63	A	99	LYS	1	0.909	0.960	23.935	-11.659	-11.659	0.000	0.000	0.000	0.000
64	A	100	GLN	0	-0.026	0.002	23.907	0.233	0.233	0.000	0.000	0.000	0.000
65	A	101	SER	0	0.022	0.011	22.332	-0.442	-0.442	0.000	0.000	0.000	0.000
66	A	102	PHE	0	0.049	0.020	24.366	-0.203	-0.203	0.000	0.000	0.000	0.000
67	A	103	ASN	0	0.033	0.006	27.215	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	104	PHE	0	0.014	0.022	25.964	-0.256	-0.256	0.000	0.000	0.000	0.000
69	A	105	GLN	0	0.053	0.026	27.943	-0.654	-0.654	0.000	0.000	0.000	0.000
70	A	106	GLN	0	0.024	0.013	29.700	-0.133	-0.133	0.000	0.000	0.000	0.000
71	A	107	SER	0	-0.055	-0.030	30.883	-0.337	-0.337	0.000	0.000	0.000	0.000
72	A	108	ILE	0	0.007	0.003	30.049	-0.289	-0.289	0.000	0.000	0.000	0.000
73	A	109	SER	0	0.004	-0.012	33.902	-0.327	-0.327	0.000	0.000	0.000	0.000
74	A	110	THR	0	0.038	0.017	35.911	-0.288	-0.288	0.000	0.000	0.000	0.000
75	A	111	TYR	0	0.017	0.014	36.596	-0.316	-0.316	0.000	0.000	0.000	0.000
76	A	112	VAL	0	0.004	-0.005	37.671	-0.244	-0.244	0.000	0.000	0.000	0.000
77	A	113	ASP	-1	-0.692	-0.779	40.137	7.522	7.522	0.000	0.000	0.000	0.000
78	A	114	THR	0	-0.082	-0.033	41.231	-0.231	-0.231	0.000	0.000	0.000	0.000
79	A	115	LEU	0	0.038	0.005	41.011	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	116	HIS	0	-0.019	-0.003	44.076	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	117	LEU	0	0.000	-0.008	46.205	-0.180	-0.180	0.000	0.000	0.000	0.000
82	A	118	GLU	-1	-0.935	-0.949	45.986	6.777	6.777	0.000	0.000	0.000	0.000
83	A	119	LEU	0	0.035	0.032	48.658	-0.139	-0.139	0.000	0.000	0.000	0.000
84	A	120	VAL	0	0.025	0.017	50.564	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	121	SER	0	-0.068	-0.055	51.217	-0.183	-0.183	0.000	0.000	0.000	0.000
86	A	122	THR	0	-0.055	-0.042	51.951	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	123	LEU	0	0.021	0.017	54.543	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	124	TYR	0	0.019	-0.006	56.332	-0.094	-0.094	0.000	0.000	0.000	0.000
89	A	125	LYS	1	0.910	0.965	54.134	-5.972	-5.972	0.000	0.000	0.000	0.000
90	A	126	ILE	0	0.025	0.023	57.439	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	127	LEU	0	0.015	0.018	60.727	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	128	THR	0	-0.086	-0.055	61.097	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	129	ASN	0	-0.019	-0.019	62.325	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	130	GLY	0	-0.016	-0.011	64.199	0.021	0.021	0.000	0.000	0.000	0.000
95	A	131	PHE	0	-0.042	0.002	63.037	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	132	TRP	0	-0.013	-0.007	66.439	-0.120	-0.120	0.000	0.000	0.000	0.000
97	A	133	LYS	1	0.918	0.963	66.813	-4.698	-4.698	0.000	0.000	0.000	0.000
98	A	134	ILE	0	0.014	0.010	68.479	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	135	THR	0	0.001	0.009	69.256	0.044	0.044	0.000	0.000	0.000	0.000
100	A	136	GLU	-1	-0.955	-1.020	71.228	4.414	4.414	0.000	0.000	0.000	0.000
101	A	137	ASN	0	-0.048	-0.029	73.022	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	138	SER	0	0.019	0.029	74.080	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	139	ILE	0	0.036	0.016	73.008	0.067	0.067	0.000	0.000	0.000	0.000
104	A	140	GLN	0	-0.025	-0.004	72.317	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	141	PHE	0	0.028	0.006	69.456	0.068	0.068	0.000	0.000	0.000	0.000
106	A	142	THR	0	-0.016	-0.011	69.904	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	143	PRO	0	0.013	0.015	69.565	0.078	0.078	0.000	0.000	0.000	0.000
108	A	144	THR	0	-0.002	-0.013	68.108	0.044	0.044	0.000	0.000	0.000	0.000
109	A	145	VAL	0	-0.032	-0.007	63.610	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.891	-0.946	64.336	4.899	4.899	0.000	0.000	0.000	0.000
111	A	147	TRP	0	-0.060	-0.019	57.577	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	148	GLY	0	0.027	0.008	58.089	0.063	0.063	0.000	0.000	0.000	0.000
113	A	149	LYS	1	0.906	0.930	53.265	-6.111	-6.111	0.000	0.000	0.000	0.000
114	A	150	ASP	-1	-0.904	-0.952	56.251	5.725	5.725	0.000	0.000	0.000	0.000
115	A	151	LYS	1	0.873	0.951	59.160	-5.080	-5.080	0.000	0.000	0.000	0.000
116	A	152	VAL	0	0.055	0.036	58.154	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	153	HIS	0	-0.008	-0.025	61.422	0.018	0.018	0.000	0.000	0.000	0.000
118	A	154	ILE	0	-0.048	-0.018	60.166	0.075	0.075	0.000	0.000	0.000	0.000
119	A	155	GLU	-1	-0.835	-0.906	63.735	4.652	4.652	0.000	0.000	0.000	0.000
120	A	156	TYR	0	-0.029	-0.032	65.292	0.089	0.089	0.000	0.000	0.000	0.000
121	A	157	ASP	-1	-0.868	-0.945	65.879	4.644	4.644	0.000	0.000	0.000	0.000
122	A	158	THR	0	0.068	0.032	62.346	0.026	0.026	0.000	0.000	0.000	0.000
123	A	159	PHE	0	-0.020	-0.012	59.048	0.088	0.088	0.000	0.000	0.000	0.000
124	A	160	MET	0	-0.033	-0.025	61.225	0.116	0.116	0.000	0.000	0.000	0.000
125	A	161	ASP	-1	-0.865	-0.903	63.117	4.898	4.898	0.000	0.000	0.000	0.000
126	A	162	PHE	0	0.020	0.006	56.683	0.058	0.058	0.000	0.000	0.000	0.000
127	A	163	VAL	0	-0.018	-0.007	57.923	0.101	0.101	0.000	0.000	0.000	0.000
128	A	164	ALA	0	0.005	-0.003	58.424	0.065	0.065	0.000	0.000	0.000	0.000
129	A	165	GLN	0	-0.003	0.003	57.634	0.011	0.011	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.044	-0.026	53.946	0.065	0.065	0.000	0.000	0.000	0.000
131	A	167	TYR	0	-0.050	-0.020	51.580	0.110	0.110	0.000	0.000	0.000	0.000
132	A	168	PHE	0	-0.055	-0.039	55.836	0.032	0.032	0.000	0.000	0.000	0.000
133	A	169	PRO	0	0.051	0.046	56.314	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	170	LYS	1	0.900	0.935	56.395	-5.617	-5.617	0.000	0.000	0.000	0.000
135	A	171	GLY	0	0.028	0.033	60.953	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	172	SER	0	-0.024	-0.018	61.004	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	173	LEU	0	0.003	0.003	54.722	0.054	0.054	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.871	-0.941	53.980	5.871	5.871	0.000	0.000	0.000	0.000
139	A	175	ASN	0	0.001	-0.030	52.684	0.240	0.240	0.000	0.000	0.000	0.000
140	A	176	GLN	0	-0.025	-0.007	50.063	0.075	0.075	0.000	0.000	0.000	0.000
141	A	177	ALA	0	0.027	0.032	49.435	0.107	0.107	0.000	0.000	0.000	0.000
142	A	178	TRP	0	0.003	0.001	45.154	0.126	0.126	0.000	0.000	0.000	0.000
143	A	179	PHE	0	0.016	0.023	45.718	0.130	0.130	0.000	0.000	0.000	0.000
144	A	180	ILE	0	0.001	-0.004	46.783	0.082	0.082	0.000	0.000	0.000	0.000
145	A	181	LEU	0	-0.020	-0.005	45.522	0.122	0.122	0.000	0.000	0.000	0.000
146	A	182	ASP	-1	-0.858	-0.942	41.563	7.502	7.502	0.000	0.000	0.000	0.000
147	A	183	MET	0	-0.146	-0.034	40.890	0.187	0.187	0.000	0.000	0.000	0.000
148	A	184	THR	0	-0.036	-0.018	37.689	0.046	0.046	0.000	0.000	0.000	0.000
149	A	185	SER	0	-0.026	-0.072	39.088	0.215	0.215	0.000	0.000	0.000	0.000
150	A	186	ALA	0	-0.001	-0.001	41.400	-0.144	-0.144	0.000	0.000	0.000	0.000
151	A	187	ASP	-1	-0.843	-0.920	44.325	6.772	6.772	0.000	0.000	0.000	0.000
152	A	188	SER	0	-0.024	-0.034	44.134	-0.122	-0.122	0.000	0.000	0.000	0.000
153	A	189	GLN	0	-0.059	-0.047	45.017	-0.115	-0.115	0.000	0.000	0.000	0.000
154	A	190	GLU	-1	-0.957	-0.975	47.288	6.065	6.065	0.000	0.000	0.000	0.000
155	A	191	GLN	0	0.001	-0.014	48.562	-0.145	-0.145	0.000	0.000	0.000	0.000
156	A	192	VAL	0	0.023	0.013	48.504	-0.121	-0.121	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.946	0.977	48.689	-6.417	-6.417	0.000	0.000	0.000	0.000
158	A	194	ALA	0	0.005	0.014	53.255	-0.128	-0.128	0.000	0.000	0.000	0.000
159	A	195	LYS	1	0.904	0.962	53.081	-5.988	-5.988	0.000	0.000	0.000	0.000
160	A	196	LEU	0	0.070	0.032	52.867	-0.112	-0.112	0.000	0.000	0.000	0.000
161	A	197	ASN	0	0.016	-0.008	56.559	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	198	THR	0	-0.063	-0.018	58.890	-0.119	-0.119	0.000	0.000	0.000	0.000
163	A	199	ILE	0	0.052	0.025	57.664	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	200	MET	0	-0.002	0.019	61.026	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	201	LYS	1	0.955	0.964	62.723	-4.961	-4.961	0.000	0.000	0.000	0.000
166	A	202	GLU	-1	-1.000	-1.022	64.513	4.825	4.825	0.000	0.000	0.000	0.000
167	A	203	TYR	0	-0.018	-0.004	64.063	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	204	MET	0	0.004	0.020	62.060	0.007	0.007	0.000	0.000	0.000	0.000
169	A	205	ASN	0	-0.025	-0.023	66.638	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.012	0.017	68.520	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	207	SER	0	0.026	-0.002	67.951	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	208	ARG	1	0.960	0.999	69.086	-4.600	-4.600	0.000	0.000	0.000	0.000
173	A	209	ILE	0	0.093	0.046	71.055	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	210	VAL	0	0.025	0.014	73.609	-0.081	-0.081	0.000	0.000	0.000	0.000
175	A	211	SER	0	-0.085	-0.041	73.803	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	212	MET	0	-0.012	-0.001	74.090	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	213	ILE	0	0.026	0.013	76.885	-0.062	-0.062	0.000	0.000	0.000	0.000
178	A	214	LYS	1	0.938	0.970	77.357	-4.178	-4.178	0.000	0.000	0.000	0.000
179	A	215	ASN	0	-0.089	-0.043	78.158	-0.066	-0.066	0.000	0.000	0.000	0.000
180	A	216	SER	0	0.002	-0.007	80.952	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	217	ILE	0	-0.013	0.004	83.303	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	218	PHE	0	0.006	-0.007	85.681	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	219	ILE	0	-0.005	0.025	84.517	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.024	-0.002	88.471	0.010	0.010	0.000	0.000	0.000	0.000
185	A	221	GLY	0	0.004	-0.013	89.496	0.012	0.012	0.000	0.000	0.000	0.000
186	A	222	LYS	1	0.875	0.945	81.649	-3.867	-3.867	0.000	0.000	0.000	0.000
187	A	223	GLU	-1	-0.907	-0.941	85.926	3.642	3.642	0.000	0.000	0.000	0.000
188	A	224	ILE	0	-0.038	-0.027	82.152	0.058	0.058	0.000	0.000	0.000	0.000
189	A	225	SER	0	0.031	0.009	83.323	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	226	TYR	0	0.013	-0.012	79.752	0.046	0.046	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.920	-0.945	81.079	3.960	3.960	0.000	0.000	0.000	0.000
192	A	228	ASN	0	0.033	-0.004	80.969	0.039	0.039	0.000	0.000	0.000	0.000
193	A	229	GLU	-1	-0.966	-0.968	80.996	3.905	3.905	0.000	0.000	0.000	0.000
194	A	230	LYS	1	0.903	0.947	76.513	-4.170	-4.170	0.000	0.000	0.000	0.000
195	A	231	ASN	0	0.004	0.002	75.421	0.011	0.011	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.021	0.004	75.778	0.068	0.068	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.014	-0.004	77.339	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	234	VAL	0	-0.002	0.003	78.044	0.064	0.064	0.000	0.000	0.000	0.000
199	A	235	PHE	0	-0.032	-0.022	77.907	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	236	SER	0	0.021	0.001	80.764	0.030	0.030	0.000	0.000	0.000	0.000
201	A	237	LYS	1	0.908	0.950	83.418	-3.785	-3.785	0.000	0.000	0.000	0.000
202	A	238	SER	0	0.031	0.019	85.821	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	239	SER	0	-0.035	-0.023	89.645	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	240	SER	0	0.005	0.007	91.681	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	241	HIS	0	0.032	0.019	93.591	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.004	0.007	95.470	0.004	0.004	0.000	0.000	0.000	0.000
207	A	243	GLN	0	-0.041	-0.030	96.556	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	244	HIS	0	0.059	0.049	94.349	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	245	CYS	0	0.037	0.014	95.506	0.044	0.044	0.000	0.000	0.000	0.000
210	A	246	VAL	0	0.046	0.021	94.953	0.035	0.035	0.000	0.000	0.000	0.000
211	A	247	SER	0	-0.021	-0.026	95.676	0.023	0.023	0.000	0.000	0.000	0.000
212	A	248	THR	0	0.007	-0.012	90.982	0.024	0.024	0.000	0.000	0.000	0.000
213	A	249	VAL	0	0.020	0.017	90.569	0.044	0.044	0.000	0.000	0.000	0.000
214	A	250	LEU	0	-0.027	-0.014	90.495	0.036	0.036	0.000	0.000	0.000	0.000
215	A	251	THR	0	0.032	0.018	90.553	0.030	0.030	0.000	0.000	0.000	0.000
216	A	252	SER	0	-0.027	0.016	86.849	0.044	0.044	0.000	0.000	0.000	0.000
217	A	253	PHE	0	0.011	-0.017	85.864	0.051	0.051	0.000	0.000	0.000	0.000
218	A	254	GLU	-1	-0.839	-0.930	86.965	3.581	3.581	0.000	0.000	0.000	0.000
219	A	255	ALA	0	0.043	0.038	84.734	0.024	0.024	0.000	0.000	0.000	0.000
220	A	256	VAL	0	-0.016	-0.014	81.469	0.050	0.050	0.000	0.000	0.000	0.000
221	A	257	CYS	0	-0.049	-0.027	82.539	0.035	0.035	0.000	0.000	0.000	0.000
222	A	258	ASP	-1	-0.810	-0.911	84.231	3.734	3.734	0.000	0.000	0.000	0.000
223	A	259	PHE	0	-0.017	0.010	75.300	0.035	0.035	0.000	0.000	0.000	0.000
224	A	260	MET	0	-0.042	-0.009	79.297	0.046	0.046	0.000	0.000	0.000	0.000
225	A	261	LEU	0	-0.047	-0.014	80.287	0.028	0.028	0.000	0.000	0.000	0.000
226	A	262	ASP	-1	-0.914	-0.969	81.760	3.863	3.863	0.000	0.000	0.000	0.000
227	A	263	GLY	0	0.021	0.025	78.633	0.029	0.029	0.000	0.000	0.000	0.000
228	A	264	LEU	0	-0.057	-0.017	74.481	0.073	0.073	0.000	0.000	0.000	0.000
229	A	265	ALA	0	0.064	0.035	72.030	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	266	PHE	0	-0.051	-0.039	74.049	0.000	0.000	0.000	0.000	0.000	0.000
231	A	267	ARG	1	0.882	0.920	66.003	-4.825	-4.825	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.772	-0.871	70.581	4.580	4.580	0.000	0.000	0.000	0.000
233	A	269	ARG	1	0.870	0.934	73.314	-4.133	-4.133	0.000	0.000	0.000	0.000
234	A	270	LYS	1	0.956	0.982	74.908	-4.272	-4.272	0.000	0.000	0.000	0.000
235	A	271	THR	0	-0.026	-0.020	71.363	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	272	LEU	0	0.017	0.002	74.457	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	273	SER	0	-0.006	-0.015	76.726	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	274	TYR	0	-0.012	0.010	75.956	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	275	GLU	-1	-0.910	-0.957	74.463	4.256	4.256	0.000	0.000	0.000	0.000
240	A	276	LEU	0	-0.076	-0.040	77.817	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	277	GLY	0	0.027	0.002	80.870	-0.054	-0.054	0.000	0.000	0.000	0.000
242	A	278	PRO	0	0.015	-0.003	82.026	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	279	LEU	0	-0.018	-0.002	82.439	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	280	PHE	0	0.014	-0.010	82.516	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	281	ASN	0	0.022	0.000	86.681	-0.058	-0.058	0.000	0.000	0.000	0.000
246	A	282	THR	0	-0.074	-0.027	88.422	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	283	GLU	-1	-0.922	-0.982	87.348	3.584	3.584	0.000	0.000	0.000	0.000
248	A	284	PHE	0	0.003	0.017	90.417	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	285	THR	0	0.019	0.000	92.099	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.961	0.998	91.337	-3.561	-3.561	0.000	0.000	0.000	0.000
251	A	287	PHE	0	0.023	0.015	93.260	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	288	VAL	0	0.017	0.015	95.304	-0.037	-0.037	0.000	0.000	0.000	0.000
253	A	289	LYS	1	0.872	0.919	98.000	-3.292	-3.292	0.000	0.000	0.000	0.000
254	A	290	ASN	0	-0.032	-0.020	96.179	-0.056	-0.056	0.000	0.000	0.000	0.000
255	A	291	ASN	0	-0.070	-0.033	97.191	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	292	ALA	0	0.086	0.039	100.812	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	293	SER	0	-0.005	0.003	103.541	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	294	ILE	0	0.030	0.020	101.528	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	295	ILE	0	-0.047	-0.022	98.822	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	296	LEU	0	-0.055	-0.059	102.997	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	297	GLU	-1	-0.968	-0.950	106.088	2.904	2.904	0.000	0.000	0.000	0.000
262	A	298	SER	0	-0.010	-0.012	108.682	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	299	LEU	0	-0.020	-0.027	108.839	0.020	0.020	0.000	0.000	0.000	0.000
264	A	300	ASP	-1	-0.852	-0.924	107.964	2.996	2.996	0.000	0.000	0.000	0.000
265	A	301	SER	0	-0.047	-0.013	105.126	0.009	0.009	0.000	0.000	0.000	0.000
266	A	302	PRO	0	0.077	0.030	102.991	0.019	0.019	0.000	0.000	0.000	0.000
267	A	303	LEU	0	-0.007	-0.007	98.856	0.040	0.040	0.000	0.000	0.000	0.000
268	A	304	LYS	1	0.823	0.912	99.748	-3.015	-3.015	0.000	0.000	0.000	0.000
269	A	305	ASN	0	0.008	0.002	100.258	0.007	0.007	0.000	0.000	0.000	0.000
270	A	306	LEU	0	0.025	0.025	93.648	0.019	0.019	0.000	0.000	0.000	0.000
271	A	307	VAL	0	0.034	0.010	95.563	0.037	0.037	0.000	0.000	0.000	0.000
272	A	308	SER	0	-0.025	-0.014	96.264	0.035	0.035	0.000	0.000	0.000	0.000
273	A	309	VAL	0	0.018	-0.001	93.193	0.024	0.024	0.000	0.000	0.000	0.000
274	A	310	ILE	0	0.030	0.022	90.528	0.034	0.034	0.000	0.000	0.000	0.000
275	A	311	ASN	0	-0.024	-0.013	91.511	0.059	0.059	0.000	0.000	0.000	0.000
276	A	312	ASN	0	0.000	-0.016	92.851	0.017	0.017	0.000	0.000	0.000	0.000
277	A	313	LYS	1	0.800	0.905	88.742	-3.581	-3.581	0.000	0.000	0.000	0.000
278	A	314	LEU	0	0.047	0.017	87.200	0.052	0.052	0.000	0.000	0.000	0.000
279	A	315	THR	0	-0.049	-0.050	88.162	0.022	0.022	0.000	0.000	0.000	0.000
280	A	316	ARG	1	0.931	0.960	87.774	-3.592	-3.592	0.000	0.000	0.000	0.000
281	A	317	LEU	0	0.007	0.011	81.911	0.045	0.045	0.000	0.000	0.000	0.000
282	A	318	VAL	0	-0.009	0.014	83.828	0.047	0.047	0.000	0.000	0.000	0.000
283	A	319	ALA	0	0.005	-0.005	84.066	0.038	0.038	0.000	0.000	0.000	0.000
284	A	320	LYS	1	0.866	0.935	81.695	-3.881	-3.881	0.000	0.000	0.000	0.000
285	A	321	SER	0	-0.051	-0.023	79.602	0.055	0.055	0.000	0.000	0.000	0.000
286	A	322	GLU	-1	-0.913	-0.960	79.059	4.136	4.136	0.000	0.000	0.000	0.000
287	A	323	VAL	0	-0.072	-0.017	78.573	0.029	0.029	0.000	0.000	0.000	0.000
288	A	324	THR	0	0.000	-0.016	80.904	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	325	ASN	0	-0.033	-0.033	80.413	-0.039	-0.039	0.000	0.000	0.000	0.000
290	A	326	TRP	0	-0.051	0.009	82.527	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	327	THR	0	0.029	0.008	85.651	0.003	0.003	0.000	0.000	0.000	0.000
292	A	328	HIS	0	0.019	0.001	88.677	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	329	SER	0	0.012	0.046	91.135	0.003	0.003	0.000	0.000	0.000	0.000
294	A	330	GLY	0	0.075	0.056	94.266	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	331	LYS	1	0.918	0.966	95.696	-3.184	-3.184	0.000	0.000	0.000	0.000
296	A	332	GLU	-1	-0.853	-0.922	97.663	3.266	3.266	0.000	0.000	0.000	0.000
297	A	333	ILE	0	0.021	0.003	96.215	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	334	GLN	0	-0.005	-0.009	97.820	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	335	ASP	-1	-0.845	-0.932	101.272	3.099	3.099	0.000	0.000	0.000	0.000
300	A	336	LEU	0	-0.039	-0.022	100.710	-0.035	-0.035	0.000	0.000	0.000	0.000
301	A	337	LEU	0	-0.023	-0.010	99.850	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	338	MET	0	-0.016	0.022	104.219	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	339	ASN	0	0.035	0.013	107.038	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	340	LYS	1	0.937	0.969	108.771	-2.879	-2.879	0.000	0.000	0.000	0.000
305	A	341	GLN	0	0.011	-0.008	110.913	0.006	0.006	0.000	0.000	0.000	0.000
306	A	342	LEU	0	-0.012	0.006	105.442	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	343	TYR	0	0.053	0.029	106.962	0.023	0.023	0.000	0.000	0.000	0.000
308	A	344	TYR	0	0.016	-0.016	108.223	0.005	0.005	0.000	0.000	0.000	0.000
309	A	345	ASN	0	0.032	0.013	108.570	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	346	LEU	0	0.020	0.027	102.977	0.009	0.009	0.000	0.000	0.000	0.000
311	A	347	LEU	0	-0.057	-0.015	106.762	0.006	0.006	0.000	0.000	0.000	0.000
312	A	348	LEU	0	-0.007	-0.008	109.249	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	349	ASP	-1	-0.904	-0.971	106.062	3.039	3.039	0.000	0.000	0.000	0.000
314	A	350	LYS	1	0.921	0.962	101.620	-3.161	-3.161	0.000	0.000	0.000	0.000
315	A	351	VAL	0	-0.049	-0.026	106.668	0.002	0.002	0.000	0.000	0.000	0.000
316	A	352	LEU	0	-0.029	-0.030	109.854	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	353	GLU	-1	-0.969	-0.956	103.228	3.141	3.141	0.000	0.000	0.000	0.000
318	A	354	SER	0	-0.071	-0.037	106.848	0.001	0.001	0.000	0.000	0.000	0.000
319	A	355	HIS	0	-0.048	-0.003	108.419	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ASP)