FMO DATABASE

FMODB ID: N9VVQ

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	OptAll
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	-4477436.534149
FMO2-HF: Nuclear repulsion	4348198.453102
FMO2-HF: Total energy	-129238.081047
FMO2-MP2: Total energy	-129615.370815

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.
-23.96	-18.809	7.286	-5.771	-6.667	-0.022

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 : -0.920 / q_NPA : -0.967

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	-0.002	-0.010	2.213	-9.077	-5.960	0.917	-1.836	-2.198	0.003
4	A	40	ASP	-1	-0.837	-0.907	2.019	31.304	31.146	6.143	-2.875	-3.110	-0.033
5	A	41	LEU	0	-0.001	-0.007	3.158	-10.209	-8.017	0.226	-1.060	-1.359	0.008
6	A	42	LEU	0	0.010	0.010	5.961	-5.811	-5.811	0.000	0.000	0.000	0.000
7	A	43	GLN	0	-0.029	-0.027	6.016	-3.403	-3.403	0.000	0.000	0.000	0.000
8	A	44	ARG	1	0.835	0.897	8.142	-33.640	-33.640	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.788	-0.874	9.885	25.758	25.758	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.026	-0.008	11.845	-2.240	-2.240	0.000	0.000	0.000	0.000
11	A	47	ILE	0	-0.024	-0.007	11.510	-1.841	-1.841	0.000	0.000	0.000	0.000
12	A	48	LEU	0	0.008	0.006	13.171	-1.312	-1.312	0.000	0.000	0.000	0.000
13	A	49	ALA	0	-0.038	-0.014	15.953	-1.217	-1.217	0.000	0.000	0.000	0.000
14	A	50	ASN	0	-0.082	-0.053	17.253	-1.832	-1.832	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.927	-0.955	18.253	15.516	15.516	0.000	0.000	0.000	0.000
16	A	52	LEU	0	0.052	0.017	20.318	-0.742	-0.742	0.000	0.000	0.000	0.000
17	A	53	ASN	0	0.002	0.001	23.201	-1.045	-1.045	0.000	0.000	0.000	0.000
18	A	54	ILE	0	-0.022	-0.010	20.324	-0.641	-0.641	0.000	0.000	0.000	0.000
19	A	55	LEU	0	0.025	0.013	23.156	-0.629	-0.629	0.000	0.000	0.000	0.000
20	A	56	ASP	-1	-0.799	-0.873	26.074	9.621	9.621	0.000	0.000	0.000	0.000
21	A	57	ASN	0	0.051	0.026	27.928	-0.841	-0.841	0.000	0.000	0.000	0.000
22	A	58	LEU	0	0.010	0.008	27.239	-0.411	-0.411	0.000	0.000	0.000	0.000
23	A	59	LYS	1	0.871	0.910	29.797	-10.099	-10.099	0.000	0.000	0.000	0.000
24	A	60	THR	0	-0.069	-0.039	32.127	-0.448	-0.448	0.000	0.000	0.000	0.000
25	A	61	PHE	0	-0.024	-0.022	32.489	-0.290	-0.290	0.000	0.000	0.000	0.000
26	A	62	LEU	0	0.017	0.008	31.588	-0.288	-0.288	0.000	0.000	0.000	0.000
27	A	63	ASN	0	0.001	-0.002	35.355	-0.283	-0.283	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.005	0.001	37.127	-0.247	-0.247	0.000	0.000	0.000	0.000
29	A	65	ILE	0	0.021	0.011	35.728	-0.219	-0.219	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.894	0.950	39.377	-7.503	-7.503	0.000	0.000	0.000	0.000
31	A	67	GLU	-1	-0.815	-0.872	41.126	6.700	6.700	0.000	0.000	0.000	0.000
32	A	68	VAL	0	0.009	0.001	42.689	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	69	LYS	1	0.857	0.913	41.783	-7.374	-7.374	0.000	0.000	0.000	0.000
34	A	70	THR	0	-0.038	-0.024	44.598	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	71	ASN	0	0.014	0.002	46.890	-0.193	-0.193	0.000	0.000	0.000	0.000
36	A	72	LEU	0	-0.023	-0.014	46.975	-0.146	-0.146	0.000	0.000	0.000	0.000
37	A	73	ASN	0	-0.106	-0.065	47.070	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	74	ILE	0	-0.017	-0.003	50.412	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	75	LEU	0	-0.020	-0.012	52.808	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	76	GLU	-1	-0.798	-0.869	52.431	5.693	5.693	0.000	0.000	0.000	0.000
41	A	77	LEU	0	-0.083	-0.060	52.468	0.122	0.122	0.000	0.000	0.000	0.000
42	A	78	GLU	-1	-0.802	-0.861	52.863	5.661	5.661	0.000	0.000	0.000	0.000
43	A	79	ASN	0	0.029	-0.017	51.074	0.137	0.137	0.000	0.000	0.000	0.000
44	A	80	CYS	0	-0.057	-0.009	47.633	0.165	0.165	0.000	0.000	0.000	0.000
45	A	81	TYR	0	0.022	0.003	47.647	0.219	0.219	0.000	0.000	0.000	0.000
46	A	82	TYR	0	-0.030	-0.049	47.927	0.163	0.163	0.000	0.000	0.000	0.000
47	A	83	SER	0	-0.038	-0.027	45.052	0.106	0.106	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.014	-0.015	43.111	0.224	0.224	0.000	0.000	0.000	0.000
49	A	85	GLN	0	-0.003	0.013	43.220	0.109	0.109	0.000	0.000	0.000	0.000
50	A	86	SER	0	-0.061	-0.037	42.980	0.117	0.117	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.017	-0.005	37.281	0.218	0.218	0.000	0.000	0.000	0.000
52	A	88	ARG	1	0.841	0.895	38.640	-7.280	-7.280	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.942	0.987	39.231	-7.177	-7.177	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.878	0.947	32.339	-9.187	-9.187	0.000	0.000	0.000	0.000
55	A	91	MET	0	-0.039	-0.018	34.579	0.199	0.199	0.000	0.000	0.000	0.000
56	A	92	ARG	1	0.840	0.896	34.477	-7.193	-7.193	0.000	0.000	0.000	0.000
57	A	93	ASN	0	-0.050	-0.031	35.603	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	94	ASN	0	0.012	0.020	29.516	0.402	0.402	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.040	0.009	29.411	0.106	0.106	0.000	0.000	0.000	0.000
60	A	96	ALA	0	0.000	-0.004	25.220	0.312	0.312	0.000	0.000	0.000	0.000
61	A	97	TYR	0	-0.024	-0.022	26.141	0.201	0.201	0.000	0.000	0.000	0.000
62	A	98	LEU	0	0.001	-0.008	28.078	0.151	0.151	0.000	0.000	0.000	0.000
63	A	99	LYS	1	0.868	0.938	23.568	-11.183	-11.183	0.000	0.000	0.000	0.000
64	A	100	GLN	0	-0.007	0.011	23.238	0.161	0.161	0.000	0.000	0.000	0.000
65	A	101	SER	0	0.027	0.011	21.892	-0.412	-0.412	0.000	0.000	0.000	0.000
66	A	102	PHE	0	0.049	0.019	23.871	-0.199	-0.199	0.000	0.000	0.000	0.000
67	A	103	ASN	0	0.037	0.009	26.969	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	104	PHE	0	0.024	0.028	25.900	-0.254	-0.254	0.000	0.000	0.000	0.000
69	A	105	GLN	0	0.068	0.042	27.685	-0.538	-0.538	0.000	0.000	0.000	0.000
70	A	106	GLN	0	0.016	0.006	29.457	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	107	SER	0	-0.050	-0.025	30.764	-0.294	-0.294	0.000	0.000	0.000	0.000
72	A	108	ILE	0	0.008	0.004	30.235	-0.295	-0.295	0.000	0.000	0.000	0.000
73	A	109	SER	0	0.008	-0.007	33.737	-0.283	-0.283	0.000	0.000	0.000	0.000
74	A	110	THR	0	0.026	0.010	35.741	-0.190	-0.190	0.000	0.000	0.000	0.000
75	A	111	TYR	0	0.006	0.015	36.688	-0.283	-0.283	0.000	0.000	0.000	0.000
76	A	112	VAL	0	0.036	0.011	37.838	-0.256	-0.256	0.000	0.000	0.000	0.000
77	A	113	ASP	-1	-0.703	-0.818	39.913	7.431	7.431	0.000	0.000	0.000	0.000
78	A	114	THR	0	-0.066	-0.049	41.408	-0.208	-0.208	0.000	0.000	0.000	0.000
79	A	115	LEU	0	0.007	-0.003	40.902	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	116	HIS	0	-0.005	0.011	43.944	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	117	LEU	0	0.023	0.011	46.128	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	118	GLU	-1	-0.831	-0.891	45.778	6.763	6.763	0.000	0.000	0.000	0.000
83	A	119	LEU	0	0.050	0.032	48.415	-0.143	-0.143	0.000	0.000	0.000	0.000
84	A	120	VAL	0	0.015	0.009	50.355	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	121	SER	0	-0.054	-0.053	51.023	-0.174	-0.174	0.000	0.000	0.000	0.000
86	A	122	THR	0	-0.072	-0.038	51.768	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	123	LEU	0	0.022	0.012	53.850	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	124	TYR	0	0.017	0.000	56.054	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	125	LYS	1	0.919	0.960	53.657	-5.927	-5.927	0.000	0.000	0.000	0.000
90	A	126	ILE	0	0.025	0.029	57.502	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	127	LEU	0	0.014	0.016	60.597	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	128	THR	0	-0.035	-0.031	60.998	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	129	ASN	0	0.001	0.003	62.275	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	130	GLY	0	0.006	-0.004	64.076	0.016	0.016	0.000	0.000	0.000	0.000
95	A	131	PHE	0	-0.025	0.004	62.693	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	132	TRP	0	-0.016	-0.013	66.314	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	133	LYS	1	0.853	0.933	65.962	-4.729	-4.729	0.000	0.000	0.000	0.000
98	A	134	ILE	0	-0.003	0.003	68.116	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	135	THR	0	0.005	0.006	68.741	0.055	0.055	0.000	0.000	0.000	0.000
100	A	136	GLU	-1	-0.858	-0.943	70.873	4.297	4.297	0.000	0.000	0.000	0.000
101	A	137	ASN	0	-0.063	-0.046	72.493	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	138	SER	0	0.052	0.031	74.347	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	139	ILE	0	-0.024	-0.008	72.561	0.075	0.075	0.000	0.000	0.000	0.000
104	A	140	GLN	0	-0.026	-0.009	71.850	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	141	PHE	0	0.014	0.005	69.533	0.056	0.056	0.000	0.000	0.000	0.000
106	A	142	THR	0	0.027	0.020	69.659	-0.088	-0.088	0.000	0.000	0.000	0.000
107	A	143	PRO	0	0.006	0.008	69.516	0.075	0.075	0.000	0.000	0.000	0.000
108	A	144	THR	0	-0.009	-0.009	67.968	0.019	0.019	0.000	0.000	0.000	0.000
109	A	145	VAL	0	-0.019	-0.008	63.416	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.818	-0.891	64.239	4.801	4.801	0.000	0.000	0.000	0.000
111	A	147	TRP	0	-0.038	-0.018	57.128	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	148	GLY	0	0.030	0.010	57.743	0.061	0.061	0.000	0.000	0.000	0.000
113	A	149	LYS	1	0.903	0.936	52.555	-6.080	-6.080	0.000	0.000	0.000	0.000
114	A	150	ASP	-1	-0.893	-0.953	56.046	5.667	5.667	0.000	0.000	0.000	0.000
115	A	151	LYS	1	0.784	0.891	59.095	-4.956	-4.956	0.000	0.000	0.000	0.000
116	A	152	VAL	0	0.054	0.036	57.996	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	153	HIS	0	-0.033	-0.028	61.256	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	154	ILE	0	-0.031	-0.008	59.661	0.075	0.075	0.000	0.000	0.000	0.000
119	A	155	GLU	-1	-0.823	-0.907	63.631	4.680	4.680	0.000	0.000	0.000	0.000
120	A	156	TYR	0	-0.040	-0.050	65.045	0.099	0.099	0.000	0.000	0.000	0.000
121	A	157	ASP	-1	-0.829	-0.921	65.558	4.641	4.641	0.000	0.000	0.000	0.000
122	A	158	THR	0	0.051	0.023	62.958	0.037	0.037	0.000	0.000	0.000	0.000
123	A	159	PHE	0	-0.014	-0.010	58.672	0.111	0.111	0.000	0.000	0.000	0.000
124	A	160	MET	0	-0.024	-0.022	61.068	0.122	0.122	0.000	0.000	0.000	0.000
125	A	161	ASP	-1	-0.832	-0.885	62.868	4.865	4.865	0.000	0.000	0.000	0.000
126	A	162	PHE	0	0.007	0.014	55.798	0.065	0.065	0.000	0.000	0.000	0.000
127	A	163	VAL	0	0.001	-0.006	57.617	0.100	0.100	0.000	0.000	0.000	0.000
128	A	164	ALA	0	-0.003	-0.009	58.259	0.053	0.053	0.000	0.000	0.000	0.000
129	A	165	GLN	0	-0.023	-0.010	57.050	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.039	-0.024	53.376	0.078	0.078	0.000	0.000	0.000	0.000
131	A	167	TYR	0	-0.039	-0.015	51.439	0.167	0.167	0.000	0.000	0.000	0.000
132	A	168	PHE	0	-0.021	-0.020	55.490	0.012	0.012	0.000	0.000	0.000	0.000
133	A	169	PRO	0	0.044	0.037	55.994	-0.101	-0.101	0.000	0.000	0.000	0.000
134	A	170	LYS	1	0.798	0.881	54.396	-5.709	-5.709	0.000	0.000	0.000	0.000
135	A	171	GLY	0	0.027	0.029	60.340	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	172	SER	0	-0.031	-0.028	60.496	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	173	LEU	0	0.017	0.014	54.256	0.062	0.062	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.789	-0.886	53.855	5.813	5.813	0.000	0.000	0.000	0.000
139	A	175	ASN	0	-0.002	-0.017	51.971	0.211	0.211	0.000	0.000	0.000	0.000
140	A	176	GLN	0	-0.019	-0.001	49.726	0.075	0.075	0.000	0.000	0.000	0.000
141	A	177	ALA	0	0.020	0.024	49.009	0.112	0.112	0.000	0.000	0.000	0.000
142	A	178	TRP	0	-0.016	-0.014	44.688	0.135	0.135	0.000	0.000	0.000	0.000
143	A	179	PHE	0	0.016	0.023	45.333	0.124	0.124	0.000	0.000	0.000	0.000
144	A	180	ILE	0	0.014	0.003	46.647	0.064	0.064	0.000	0.000	0.000	0.000
145	A	181	LEU	0	-0.002	-0.008	44.547	0.120	0.120	0.000	0.000	0.000	0.000
146	A	182	ASP	-1	-0.783	-0.879	41.007	7.422	7.422	0.000	0.000	0.000	0.000
147	A	183	MET	0	-0.152	-0.048	40.354	0.201	0.201	0.000	0.000	0.000	0.000
148	A	184	THR	0	-0.039	-0.026	36.677	0.048	0.048	0.000	0.000	0.000	0.000
149	A	185	SER	0	-0.020	-0.026	39.429	0.115	0.115	0.000	0.000	0.000	0.000
150	A	186	ALA	0	0.031	0.011	40.904	-0.153	-0.153	0.000	0.000	0.000	0.000
151	A	187	ASP	-1	-0.819	-0.906	43.681	6.788	6.788	0.000	0.000	0.000	0.000
152	A	188	SER	0	-0.024	-0.017	43.072	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	189	GLN	0	0.021	0.013	44.258	-0.227	-0.227	0.000	0.000	0.000	0.000
154	A	190	GLU	-1	-0.952	-0.971	46.739	5.941	5.941	0.000	0.000	0.000	0.000
155	A	191	GLN	0	-0.008	-0.020	47.699	-0.214	-0.214	0.000	0.000	0.000	0.000
156	A	192	VAL	0	-0.001	-0.003	48.111	-0.128	-0.128	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.899	0.951	47.563	-6.420	-6.420	0.000	0.000	0.000	0.000
158	A	194	ALA	0	-0.006	0.004	52.869	-0.135	-0.135	0.000	0.000	0.000	0.000
159	A	195	LYS	1	0.878	0.962	53.203	-5.872	-5.872	0.000	0.000	0.000	0.000
160	A	196	LEU	0	0.038	0.023	52.612	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	197	ASN	0	0.025	0.004	56.120	-0.130	-0.130	0.000	0.000	0.000	0.000
162	A	198	THR	0	-0.039	-0.038	58.601	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	199	ILE	0	0.018	0.008	57.471	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	200	MET	0	0.008	0.015	60.520	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	201	LYS	1	0.873	0.918	62.276	-4.897	-4.897	0.000	0.000	0.000	0.000
166	A	202	GLU	-1	-0.903	-0.947	64.382	4.702	4.702	0.000	0.000	0.000	0.000
167	A	203	TYR	0	-0.001	-0.007	63.664	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	204	MET	0	0.005	0.015	61.497	0.007	0.007	0.000	0.000	0.000	0.000
169	A	205	ASN	0	-0.041	-0.021	66.088	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.011	0.014	68.096	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	207	SER	0	0.031	-0.003	67.834	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	208	ARG	1	0.893	0.968	68.819	-4.547	-4.547	0.000	0.000	0.000	0.000
173	A	209	ILE	0	0.068	0.045	70.524	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	210	VAL	0	-0.002	0.003	73.319	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	211	SER	0	-0.068	-0.041	73.197	-0.060	-0.060	0.000	0.000	0.000	0.000
176	A	212	MET	0	-0.015	0.002	73.659	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	213	ILE	0	0.040	0.034	76.588	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	214	LYS	1	0.824	0.904	77.042	-4.145	-4.145	0.000	0.000	0.000	0.000
179	A	215	ASN	0	-0.063	-0.021	77.304	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	216	SER	0	-0.042	-0.048	80.131	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	217	ILE	0	0.029	0.026	82.801	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	218	PHE	0	-0.007	-0.019	85.262	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	219	ILE	0	-0.018	0.016	83.937	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.046	0.011	87.892	0.008	0.008	0.000	0.000	0.000	0.000
185	A	221	GLY	0	-0.001	0.000	89.189	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	222	LYS	1	0.807	0.902	80.721	-3.884	-3.884	0.000	0.000	0.000	0.000
187	A	223	GLU	-1	-0.861	-0.900	85.017	3.567	3.567	0.000	0.000	0.000	0.000
188	A	224	ILE	0	-0.051	-0.036	81.637	0.058	0.058	0.000	0.000	0.000	0.000
189	A	225	SER	0	0.033	0.014	83.089	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	226	TYR	0	-0.009	-0.024	79.523	0.042	0.042	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.902	-0.939	80.353	3.958	3.958	0.000	0.000	0.000	0.000
192	A	228	ASN	0	0.034	-0.004	80.431	0.048	0.048	0.000	0.000	0.000	0.000
193	A	229	GLU	-1	-0.918	-0.951	80.368	3.930	3.930	0.000	0.000	0.000	0.000
194	A	230	LYS	1	0.856	0.935	77.242	-3.978	-3.978	0.000	0.000	0.000	0.000
195	A	231	ASN	0	-0.015	-0.014	75.049	0.004	0.004	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.021	0.002	75.565	0.068	0.068	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.029	0.009	77.263	-0.069	-0.069	0.000	0.000	0.000	0.000
198	A	234	VAL	0	0.012	-0.005	77.619	0.071	0.071	0.000	0.000	0.000	0.000
199	A	235	PHE	0	0.017	-0.004	77.451	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	236	SER	0	-0.029	-0.023	80.745	0.010	0.010	0.000	0.000	0.000	0.000
201	A	237	LYS	1	0.931	0.964	83.087	-3.732	-3.732	0.000	0.000	0.000	0.000
202	A	238	SER	0	-0.007	-0.038	85.637	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	239	SER	0	-0.003	-0.006	89.441	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	240	SER	0	-0.040	-0.019	91.254	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	241	HIS	0	0.028	0.016	93.498	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.002	0.011	95.430	0.003	0.003	0.000	0.000	0.000	0.000
207	A	243	GLN	0	-0.036	-0.028	96.501	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	244	HIS	0	0.026	0.032	93.648	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	245	CYS	0	0.021	0.006	94.732	0.027	0.027	0.000	0.000	0.000	0.000
210	A	246	VAL	0	0.053	0.021	94.539	0.035	0.035	0.000	0.000	0.000	0.000
211	A	247	SER	0	-0.001	-0.009	95.181	0.023	0.023	0.000	0.000	0.000	0.000
212	A	248	THR	0	0.036	0.024	90.784	0.013	0.013	0.000	0.000	0.000	0.000
213	A	249	VAL	0	0.022	0.039	90.184	0.046	0.046	0.000	0.000	0.000	0.000
214	A	250	LEU	0	-0.022	-0.003	90.212	0.033	0.033	0.000	0.000	0.000	0.000
215	A	251	THR	0	0.014	0.001	90.696	0.036	0.036	0.000	0.000	0.000	0.000
216	A	252	SER	0	-0.017	-0.020	86.535	0.043	0.043	0.000	0.000	0.000	0.000
217	A	253	PHE	0	0.016	-0.006	85.817	0.052	0.052	0.000	0.000	0.000	0.000
218	A	254	GLU	-1	-0.808	-0.901	86.460	3.549	3.549	0.000	0.000	0.000	0.000
219	A	255	ALA	0	0.022	0.020	84.587	0.030	0.030	0.000	0.000	0.000	0.000
220	A	256	VAL	0	-0.005	-0.005	81.059	0.056	0.056	0.000	0.000	0.000	0.000
221	A	257	CYS	0	-0.049	-0.023	82.300	0.035	0.035	0.000	0.000	0.000	0.000
222	A	258	ASP	-1	-0.800	-0.900	83.967	3.700	3.700	0.000	0.000	0.000	0.000
223	A	259	PHE	0	-0.004	0.002	74.966	0.032	0.032	0.000	0.000	0.000	0.000
224	A	260	MET	0	-0.032	-0.014	78.771	0.042	0.042	0.000	0.000	0.000	0.000
225	A	261	LEU	0	-0.020	-0.001	80.169	0.023	0.023	0.000	0.000	0.000	0.000
226	A	262	ASP	-1	-0.930	-0.972	81.165	3.863	3.863	0.000	0.000	0.000	0.000
227	A	263	GLY	0	0.043	0.053	78.686	0.028	0.028	0.000	0.000	0.000	0.000
228	A	264	LEU	0	-0.019	0.010	73.771	0.070	0.070	0.000	0.000	0.000	0.000
229	A	265	ALA	0	0.078	0.051	71.921	-0.052	-0.052	0.000	0.000	0.000	0.000
230	A	266	PHE	0	-0.047	-0.029	73.084	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	267	ARG	1	0.830	0.886	65.222	-4.820	-4.820	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.772	-0.863	70.335	4.509	4.509	0.000	0.000	0.000	0.000
233	A	269	ARG	1	0.815	0.910	73.074	-4.124	-4.124	0.000	0.000	0.000	0.000
234	A	270	LYS	1	0.845	0.922	74.570	-4.210	-4.210	0.000	0.000	0.000	0.000
235	A	271	THR	0	-0.043	-0.037	70.728	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	272	LEU	0	0.004	-0.014	73.900	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	273	SER	0	0.004	-0.017	76.220	-0.059	-0.059	0.000	0.000	0.000	0.000
238	A	274	TYR	0	-0.009	0.008	75.255	-0.059	-0.059	0.000	0.000	0.000	0.000
239	A	275	GLU	-1	-0.820	-0.913	74.120	4.143	4.143	0.000	0.000	0.000	0.000
240	A	276	LEU	0	-0.033	-0.009	77.272	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	277	GLY	0	0.051	0.027	80.476	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	278	PRO	0	0.017	-0.003	81.622	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	279	LEU	0	-0.006	0.019	82.009	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	280	PHE	0	0.015	-0.005	81.922	-0.046	-0.046	0.000	0.000	0.000	0.000
245	A	281	ASN	0	0.015	-0.007	86.414	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	282	THR	0	-0.048	-0.020	87.516	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	283	GLU	-1	-0.798	-0.890	87.098	3.549	3.549	0.000	0.000	0.000	0.000
248	A	284	PHE	0	0.013	0.014	89.939	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.022	-0.025	91.737	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.810	0.898	89.769	-3.578	-3.578	0.000	0.000	0.000	0.000
251	A	287	PHE	0	0.020	0.007	92.843	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	288	VAL	0	0.016	0.002	94.919	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	289	LYS	1	0.844	0.902	96.800	-3.322	-3.322	0.000	0.000	0.000	0.000
254	A	290	ASN	0	-0.006	-0.011	95.945	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	291	ASN	0	-0.042	-0.017	96.553	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	292	ALA	0	0.054	0.029	100.429	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	293	SER	0	0.015	0.005	103.306	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	294	ILE	0	-0.014	0.000	101.590	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	295	ILE	0	-0.053	-0.017	98.497	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	296	LEU	0	-0.029	-0.031	102.689	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	297	GLU	-1	-0.848	-0.878	105.886	2.892	2.892	0.000	0.000	0.000	0.000
262	A	298	SER	0	-0.029	-0.022	108.470	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	299	LEU	0	0.010	-0.004	108.419	0.024	0.024	0.000	0.000	0.000	0.000
264	A	300	ASP	-1	-0.845	-0.918	107.613	2.966	2.966	0.000	0.000	0.000	0.000
265	A	301	SER	0	-0.037	-0.021	104.607	0.007	0.007	0.000	0.000	0.000	0.000
266	A	302	PRO	0	0.057	0.027	102.536	0.021	0.021	0.000	0.000	0.000	0.000
267	A	303	LEU	0	-0.008	-0.009	98.573	0.040	0.040	0.000	0.000	0.000	0.000
268	A	304	LYS	1	0.811	0.900	99.481	-2.994	-2.994	0.000	0.000	0.000	0.000
269	A	305	ASN	0	-0.016	-0.006	100.185	0.010	0.010	0.000	0.000	0.000	0.000
270	A	306	LEU	0	0.023	0.023	93.559	0.021	0.021	0.000	0.000	0.000	0.000
271	A	307	VAL	0	0.046	0.017	95.336	0.038	0.038	0.000	0.000	0.000	0.000
272	A	308	SER	0	-0.004	-0.004	95.881	0.036	0.036	0.000	0.000	0.000	0.000
273	A	309	VAL	0	-0.010	-0.007	92.819	0.024	0.024	0.000	0.000	0.000	0.000
274	A	310	ILE	0	0.029	0.016	90.480	0.037	0.037	0.000	0.000	0.000	0.000
275	A	311	ASN	0	-0.024	-0.008	91.364	0.045	0.045	0.000	0.000	0.000	0.000
276	A	312	ASN	0	0.024	-0.001	92.439	0.025	0.025	0.000	0.000	0.000	0.000
277	A	313	LYS	1	0.747	0.857	88.638	-3.565	-3.565	0.000	0.000	0.000	0.000
278	A	314	LEU	0	0.046	0.020	86.882	0.051	0.051	0.000	0.000	0.000	0.000
279	A	315	THR	0	-0.052	-0.031	87.912	0.023	0.023	0.000	0.000	0.000	0.000
280	A	316	ARG	1	0.916	0.954	87.893	-3.572	-3.572	0.000	0.000	0.000	0.000
281	A	317	LEU	0	0.023	0.019	81.654	0.038	0.038	0.000	0.000	0.000	0.000
282	A	318	VAL	0	-0.007	0.028	83.565	0.046	0.046	0.000	0.000	0.000	0.000
283	A	319	ALA	0	0.000	-0.002	83.849	0.040	0.040	0.000	0.000	0.000	0.000
284	A	320	LYS	1	0.787	0.885	81.785	-3.838	-3.838	0.000	0.000	0.000	0.000
285	A	321	SER	0	-0.004	-0.017	79.510	0.058	0.058	0.000	0.000	0.000	0.000
286	A	322	GLU	-1	-0.842	-0.908	78.150	4.154	4.154	0.000	0.000	0.000	0.000
287	A	323	VAL	0	-0.033	-0.008	77.951	0.043	0.043	0.000	0.000	0.000	0.000
288	A	324	THR	0	-0.005	-0.019	80.452	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	325	ASN	0	-0.029	-0.017	79.791	-0.041	-0.041	0.000	0.000	0.000	0.000
290	A	326	TRP	0	-0.048	-0.006	82.085	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	327	THR	0	0.036	0.009	85.148	0.004	0.004	0.000	0.000	0.000	0.000
292	A	328	HIS	0	0.022	0.008	88.037	-0.035	-0.035	0.000	0.000	0.000	0.000
293	A	329	SER	0	0.026	0.023	90.756	0.002	0.002	0.000	0.000	0.000	0.000
294	A	330	GLY	0	0.057	0.035	93.806	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	331	LYS	1	0.795	0.877	95.287	-3.176	-3.176	0.000	0.000	0.000	0.000
296	A	332	GLU	-1	-0.794	-0.883	97.715	3.253	3.253	0.000	0.000	0.000	0.000
297	A	333	ILE	0	0.047	0.017	95.924	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	334	GLN	0	-0.024	-0.014	97.044	-0.048	-0.048	0.000	0.000	0.000	0.000
299	A	335	ASP	-1	-0.791	-0.877	100.938	3.077	3.077	0.000	0.000	0.000	0.000
300	A	336	LEU	0	-0.037	-0.018	100.383	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	337	LEU	0	-0.014	-0.001	99.385	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	338	MET	0	-0.025	0.017	103.739	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	339	ASN	0	0.028	-0.013	106.687	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	340	LYS	1	0.894	0.956	108.553	-2.876	-2.876	0.000	0.000	0.000	0.000
305	A	341	GLN	0	0.012	0.008	110.384	0.015	0.015	0.000	0.000	0.000	0.000
306	A	342	LEU	0	-0.003	0.002	105.051	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	343	TYR	0	-0.029	-0.038	106.489	0.027	0.027	0.000	0.000	0.000	0.000
308	A	344	TYR	0	0.041	0.002	107.855	0.004	0.004	0.000	0.000	0.000	0.000
309	A	345	ASN	0	0.012	0.009	108.063	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	346	LEU	0	0.025	0.018	102.444	0.009	0.009	0.000	0.000	0.000	0.000
311	A	347	LEU	0	-0.038	-0.015	106.211	0.007	0.007	0.000	0.000	0.000	0.000
312	A	348	LEU	0	-0.010	-0.001	108.735	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	349	ASP	-1	-0.883	-0.946	105.460	3.003	3.003	0.000	0.000	0.000	0.000
314	A	350	LYS	1	0.742	0.858	101.351	-3.123	-3.123	0.000	0.000	0.000	0.000
315	A	351	VAL	0	0.004	0.002	106.034	0.004	0.004	0.000	0.000	0.000	0.000
316	A	352	LEU	0	-0.003	-0.017	109.066	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	353	GLU	-1	-0.858	-0.904	102.400	3.131	3.131	0.000	0.000	0.000	0.000
318	A	354	SER	0	-0.066	-0.025	106.346	0.013	0.013	0.000	0.000	0.000	0.000
319	A	355	HIS	0	-0.076	-0.021	108.081	-0.034	-0.034	0.000	0.000	0.000	0.000

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