FMO DATABASE

FMODB ID: 72R7K

Calculation Name: 3LHX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LHX

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-20

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4552818.691063
FMO2-HF: Nuclear repulsion	4434109.673357
FMO2-HF: Total energy	-118709.017706
FMO2-MP2: Total energy	-119054.913599

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:75:SER)

Summations of interaction energy for fragment #1(A:75:SER)

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.
-16.868	-7.313	6.396	-6.818	-9.132	-0.049

Interaction energy analysis for fragmet #1(A:75:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.012

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	77	LYS	1	0.867	0.935	3.092	-1.699	0.393	0.161	-1.174	-1.080	-0.001
4	A	78	ILE	0	-0.037	-0.023	5.450	0.434	0.434	0.000	0.000	0.000	0.000
5	A	79	ALA	0	0.005	0.021	8.780	0.168	0.168	0.000	0.000	0.000	0.000
6	A	80	VAL	0	-0.044	-0.027	11.643	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	81	ILE	0	0.041	0.027	14.666	0.052	0.052	0.000	0.000	0.000	0.000
8	A	82	GLY	0	0.045	0.030	18.005	0.002	0.002	0.000	0.000	0.000	0.000
9	A	83	GLU	-1	-0.807	-0.871	21.357	-0.074	-0.074	0.000	0.000	0.000	0.000
10	A	84	CYS	0	-0.030	-0.001	21.527	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	85	MET	0	-0.080	-0.009	23.617	0.011	0.011	0.000	0.000	0.000	0.000
12	A	86	ILE	0	0.034	0.000	26.784	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	87	GLU	-1	-0.821	-0.887	28.878	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	88	LEU	0	-0.019	-0.015	30.519	0.006	0.006	0.000	0.000	0.000	0.000
15	A	89	SER	0	0.012	-0.004	32.344	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.896	-0.922	35.270	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.791	0.888	36.064	0.040	0.040	0.000	0.000	0.000	0.000
18	A	92	GLY	0	0.127	0.074	40.581	0.002	0.002	0.000	0.000	0.000	0.000
19	A	93	ALA	0	-0.057	-0.033	43.520	0.002	0.002	0.000	0.000	0.000	0.000
20	A	94	ASP	-1	-0.814	-0.872	37.970	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	95	VAL	0	0.061	0.037	37.591	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	96	LYS	1	0.780	0.859	33.217	0.035	0.035	0.000	0.000	0.000	0.000
23	A	97	ARG	1	0.914	0.949	29.711	0.025	0.025	0.000	0.000	0.000	0.000
24	A	98	GLY	0	0.014	0.011	28.175	0.002	0.002	0.000	0.000	0.000	0.000
25	A	99	PHE	0	-0.013	-0.022	21.224	0.006	0.006	0.000	0.000	0.000	0.000
26	A	100	GLY	0	0.049	0.036	24.107	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	101	GLY	0	0.032	0.004	23.395	0.008	0.008	0.000	0.000	0.000	0.000
28	A	102	ASP	-1	-0.786	-0.828	21.687	-0.182	-0.182	0.000	0.000	0.000	0.000
29	A	103	THR	0	0.040	0.011	18.476	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	104	LEU	0	-0.007	0.028	17.050	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	105	ASN	0	0.006	-0.028	17.434	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	106	THR	0	-0.042	-0.036	15.259	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	107	SER	0	-0.004	-0.019	13.420	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	108	VAL	0	0.019	0.007	13.005	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	109	TYR	0	-0.020	-0.036	14.637	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	110	ILE	0	-0.010	0.012	9.694	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	111	ALA	0	0.010	0.003	9.870	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	112	ARG	1	0.731	0.825	10.953	0.153	0.153	0.000	0.000	0.000	0.000
39	A	113	GLN	0	-0.068	-0.038	12.055	0.037	0.037	0.000	0.000	0.000	0.000
40	A	114	VAL	0	-0.021	-0.002	7.117	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	115	ASP	-1	-0.832	-0.912	6.689	-0.871	-0.871	0.000	0.000	0.000	0.000
42	A	116	PRO	0	0.011	-0.003	4.866	-0.637	-0.637	0.000	0.000	0.000	0.000
43	A	117	ALA	0	-0.021	-0.009	2.564	-2.065	-0.586	1.273	-1.092	-1.660	-0.010
44	A	118	ALA	0	-0.015	-0.003	2.504	-4.644	-2.106	3.300	-2.378	-3.459	-0.029
45	A	119	LEU	0	-0.052	-0.038	2.866	-3.837	-1.959	0.795	-1.369	-1.303	-0.012
46	A	120	THR	0	0.029	0.029	2.568	-0.431	1.138	0.868	-0.798	-1.639	0.003
47	A	121	VAL	0	-0.006	-0.014	4.450	-0.547	-0.548	-0.001	-0.007	0.009	0.000
48	A	122	HIS	0	0.002	0.001	5.519	0.137	0.137	0.000	0.000	0.000	0.000
49	A	123	TYR	0	0.014	-0.004	10.689	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	124	VAL	0	-0.024	0.003	13.984	0.040	0.040	0.000	0.000	0.000	0.000
51	A	125	THR	0	0.014	-0.028	16.532	0.002	0.002	0.000	0.000	0.000	0.000
52	A	126	ALA	0	-0.002	-0.011	20.220	0.009	0.009	0.000	0.000	0.000	0.000
53	A	127	LEU	0	-0.026	-0.009	21.659	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	128	GLY	0	0.100	0.051	25.023	0.003	0.003	0.000	0.000	0.000	0.000
55	A	129	THR	0	-0.010	-0.025	26.494	0.001	0.001	0.000	0.000	0.000	0.000
56	A	130	ASP	-1	-0.755	-0.839	28.318	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	131	SER	0	0.068	0.022	27.889	0.001	0.001	0.000	0.000	0.000	0.000
58	A	132	PHE	0	-0.029	-0.007	28.108	0.002	0.002	0.000	0.000	0.000	0.000
59	A	133	SER	0	0.013	-0.045	24.962	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	134	GLN	0	-0.037	-0.019	21.959	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	135	GLN	0	-0.001	-0.006	23.199	0.001	0.001	0.000	0.000	0.000	0.000
62	A	136	MET	0	-0.033	0.000	22.543	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	137	LEU	0	0.020	0.012	18.656	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	138	ASP	-1	-0.805	-0.884	18.478	0.058	0.058	0.000	0.000	0.000	0.000
65	A	139	ALA	0	-0.032	-0.007	19.524	0.005	0.005	0.000	0.000	0.000	0.000
66	A	140	TRP	0	0.011	-0.018	16.321	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	141	HIS	1	0.846	0.902	14.881	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	142	GLY	0	-0.016	0.001	15.074	0.021	0.021	0.000	0.000	0.000	0.000
69	A	143	GLU	-1	-0.805	-0.855	15.320	-0.110	-0.110	0.000	0.000	0.000	0.000
70	A	144	ASN	0	-0.062	-0.033	10.184	0.000	0.000	0.000	0.000	0.000	0.000
71	A	145	VAL	0	-0.031	-0.001	10.137	0.022	0.022	0.000	0.000	0.000	0.000
72	A	146	ASP	-1	-0.800	-0.883	9.151	0.411	0.411	0.000	0.000	0.000	0.000
73	A	147	THR	0	0.007	-0.014	11.287	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	148	SER	0	-0.063	-0.040	11.010	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	149	LEU	0	0.013	0.009	11.447	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	150	THR	0	-0.053	-0.029	14.980	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	151	GLN	0	-0.040	-0.007	17.876	0.032	0.032	0.000	0.000	0.000	0.000
78	A	152	ARG	1	0.795	0.875	21.183	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	153	MET	0	-0.046	-0.026	24.197	0.002	0.002	0.000	0.000	0.000	0.000
80	A	154	GLU	-1	-0.858	-0.917	27.639	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	155	ASN	0	-0.040	-0.011	30.761	0.001	0.001	0.000	0.000	0.000	0.000
82	A	156	ARG	1	0.801	0.878	29.699	0.040	0.040	0.000	0.000	0.000	0.000
83	A	157	LEU	0	0.034	0.021	30.147	0.004	0.004	0.000	0.000	0.000	0.000
84	A	158	PRO	0	0.013	0.006	26.808	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	159	GLY	0	0.029	0.025	28.430	0.003	0.003	0.000	0.000	0.000	0.000
86	A	160	LEU	0	-0.057	-0.015	29.708	0.000	0.000	0.000	0.000	0.000	0.000
87	A	161	TYR	0	-0.060	-0.078	28.184	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	162	TYR	0	-0.056	-0.056	33.099	0.002	0.002	0.000	0.000	0.000	0.000
89	A	163	ILE	0	-0.020	-0.006	31.172	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	164	GLU	-1	-0.757	-0.835	35.869	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	165	THR	0	-0.098	-0.056	37.560	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	166	ASP	-1	-0.782	-0.846	40.026	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	167	SER	0	-0.001	-0.039	40.137	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	168	THR	0	-0.081	-0.065	36.043	0.000	0.000	0.000	0.000	0.000	0.000
95	A	169	GLY	0	-0.038	-0.016	38.198	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	170	GLU	-1	-0.937	-0.961	39.947	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	171	ARG	1	0.858	0.923	33.121	0.072	0.072	0.000	0.000	0.000	0.000
98	A	172	THR	0	0.003	0.000	38.487	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	173	PHE	0	-0.028	-0.019	32.261	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	174	TYR	0	-0.091	-0.056	36.516	0.000	0.000	0.000	0.000	0.000	0.000
101	A	175	TYR	0	0.005	-0.022	31.169	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	176	TRP	0	-0.020	-0.004	34.495	0.002	0.002	0.000	0.000	0.000	0.000
103	A	177	ARG	1	0.909	0.919	27.488	0.096	0.096	0.000	0.000	0.000	0.000
104	A	178	ASN	0	-0.029	-0.015	31.908	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	179	GLU	-1	-0.819	-0.893	33.526	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	180	ALA	0	0.021	0.029	28.488	0.004	0.004	0.000	0.000	0.000	0.000
107	A	181	ALA	0	0.003	-0.008	26.701	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	182	ALA	0	0.033	0.020	24.317	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	183	LYS	1	0.803	0.912	25.069	0.065	0.065	0.000	0.000	0.000	0.000
110	A	184	PHE	0	-0.025	-0.021	26.977	0.000	0.000	0.000	0.000	0.000	0.000
111	A	185	TRP	0	0.027	0.024	18.461	0.005	0.005	0.000	0.000	0.000	0.000
112	A	186	LEU	0	0.034	0.042	21.182	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	187	ALA	0	-0.057	-0.039	24.410	0.004	0.004	0.000	0.000	0.000	0.000
114	A	188	SER	0	0.007	0.002	23.830	0.006	0.006	0.000	0.000	0.000	0.000
115	A	189	GLU	-1	-0.919	-0.969	25.858	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	190	GLN	0	0.011	-0.007	21.155	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	191	SER	0	-0.016	-0.007	20.831	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	192	ALA	0	0.020	0.019	20.786	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	193	ALA	0	0.092	0.044	18.909	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	194	ILE	0	-0.021	-0.011	16.119	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	195	CYS	0	-0.050	-0.026	15.850	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	196	GLU	-1	-0.923	-0.965	16.599	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	197	GLU	-1	-0.825	-0.916	9.982	-0.462	-0.462	0.000	0.000	0.000	0.000
124	A	198	LEU	0	0.025	0.003	11.958	-0.107	-0.107	0.000	0.000	0.000	0.000
125	A	199	ALA	0	-0.013	-0.004	13.010	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	200	ASN	0	-0.062	-0.014	10.783	0.086	0.086	0.000	0.000	0.000	0.000
127	A	201	PHE	0	-0.021	-0.007	8.527	-0.265	-0.265	0.000	0.000	0.000	0.000
128	A	202	ASP	-1	-0.804	-0.880	6.362	-2.162	-2.162	0.000	0.000	0.000	0.000
129	A	203	TYR	0	-0.030	-0.029	7.527	0.307	0.307	0.000	0.000	0.000	0.000
130	A	204	LEU	0	0.034	0.019	11.127	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	205	TYR	0	0.014	0.002	13.967	0.035	0.035	0.000	0.000	0.000	0.000
132	A	206	LEU	0	-0.005	-0.003	15.964	0.023	0.023	0.000	0.000	0.000	0.000
133	A	207	SER	0	-0.017	-0.046	19.418	0.000	0.000	0.000	0.000	0.000	0.000
134	A	208	GLY	0	0.064	0.026	22.763	0.007	0.007	0.000	0.000	0.000	0.000
135	A	209	ILE	0	-0.055	-0.027	25.249	0.014	0.014	0.000	0.000	0.000	0.000
136	A	210	SER	0	-0.032	-0.050	21.214	0.013	0.013	0.000	0.000	0.000	0.000
137	A	211	LEU	0	-0.006	0.007	24.282	0.007	0.007	0.000	0.000	0.000	0.000
138	A	212	ALA	0	-0.011	0.011	26.590	0.010	0.010	0.000	0.000	0.000	0.000
139	A	213	ILE	0	-0.020	-0.006	24.870	0.009	0.009	0.000	0.000	0.000	0.000
140	A	214	LEU	0	0.012	0.029	23.932	0.010	0.010	0.000	0.000	0.000	0.000
141	A	215	SER	0	0.044	0.024	28.552	0.001	0.001	0.000	0.000	0.000	0.000
142	A	216	PRO	0	0.061	0.009	30.120	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	217	THR	0	0.021	0.004	30.595	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	218	SER	0	0.002	-0.004	26.727	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	219	ARG	1	0.785	0.881	25.892	0.084	0.084	0.000	0.000	0.000	0.000
146	A	220	GLU	-1	-0.759	-0.863	26.225	-0.116	-0.116	0.000	0.000	0.000	0.000
147	A	221	LYS	1	0.855	0.931	24.410	0.076	0.076	0.000	0.000	0.000	0.000
148	A	222	LEU	0	0.004	0.008	20.178	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	223	LEU	0	0.011	-0.007	21.769	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	224	SER	0	-0.079	-0.058	23.281	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	225	LEU	0	0.047	0.029	16.257	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	226	LEU	0	-0.036	-0.018	18.298	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	227	ARG	1	0.843	0.903	19.464	0.111	0.111	0.000	0.000	0.000	0.000
154	A	228	GLU	-1	-0.888	-0.928	19.322	-0.150	-0.150	0.000	0.000	0.000	0.000
155	A	229	CYS	0	-0.048	-0.007	13.679	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	230	ARG	1	0.841	0.906	16.032	0.214	0.214	0.000	0.000	0.000	0.000
157	A	231	ALA	0	-0.040	-0.010	18.277	0.014	0.014	0.000	0.000	0.000	0.000
158	A	232	LYS	1	0.823	0.906	14.732	0.270	0.270	0.000	0.000	0.000	0.000
159	A	233	GLY	0	-0.040	-0.007	14.934	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	234	GLY	0	0.009	0.014	12.768	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	235	LYS	1	0.859	0.921	13.328	0.436	0.436	0.000	0.000	0.000	0.000
162	A	236	VAL	0	0.026	0.018	14.553	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	237	ILE	0	-0.024	-0.015	13.589	0.027	0.027	0.000	0.000	0.000	0.000
164	A	238	PHE	0	0.030	0.015	17.798	0.009	0.009	0.000	0.000	0.000	0.000
165	A	239	ASP	-1	-0.766	-0.861	20.907	-0.214	-0.214	0.000	0.000	0.000	0.000
166	A	240	ASN	0	0.010	-0.015	22.668	0.002	0.002	0.000	0.000	0.000	0.000
167	A	241	ASN	0	-0.013	-0.003	24.621	0.022	0.022	0.000	0.000	0.000	0.000
168	A	242	TYR	0	-0.002	0.022	26.959	0.005	0.005	0.000	0.000	0.000	0.000
169	A	243	ARG	1	0.877	0.923	28.172	0.122	0.122	0.000	0.000	0.000	0.000
170	A	244	PRO	0	0.060	0.026	32.457	0.001	0.001	0.000	0.000	0.000	0.000
171	A	245	ARG	1	0.909	0.947	35.620	0.062	0.062	0.000	0.000	0.000	0.000
172	A	246	LEU	0	-0.049	-0.016	30.080	0.003	0.003	0.000	0.000	0.000	0.000
173	A	247	TRP	0	-0.002	0.013	29.559	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	248	ALA	0	-0.018	-0.003	35.482	0.004	0.004	0.000	0.000	0.000	0.000
175	A	249	SER	0	-0.059	-0.066	37.898	0.003	0.003	0.000	0.000	0.000	0.000
176	A	250	LYS	1	0.892	0.950	37.300	0.069	0.069	0.000	0.000	0.000	0.000
177	A	251	GLU	-1	-0.825	-0.895	36.957	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	252	GLU	-1	-0.790	-0.875	34.542	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	253	THR	0	0.002	-0.009	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	254	GLN	0	-0.042	-0.024	32.510	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	255	GLN	0	0.002	0.008	33.481	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	256	VAL	0	0.012	0.009	28.852	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	257	TYR	0	-0.038	-0.048	28.630	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	258	GLN	0	-0.086	-0.040	28.768	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	259	GLN	0	0.000	-0.008	28.655	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	260	MET	0	0.010	0.017	20.884	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	261	LEU	0	-0.055	-0.014	24.591	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.816	-0.900	25.767	-0.116	-0.116	0.000	0.000	0.000	0.000
189	A	263	CYS	0	-0.125	-0.055	22.808	0.000	0.000	0.000	0.000	0.000	0.000
190	A	264	THR	0	-0.020	-0.037	20.717	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	265	ASP	-1	-0.831	-0.901	18.187	-0.279	-0.279	0.000	0.000	0.000	0.000
192	A	266	ILE	0	-0.043	-0.028	15.956	0.013	0.013	0.000	0.000	0.000	0.000
193	A	267	ALA	0	0.038	0.013	20.016	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	268	PHE	0	-0.005	-0.003	17.607	0.010	0.010	0.000	0.000	0.000	0.000
195	A	269	LEU	0	-0.008	-0.013	23.085	0.007	0.007	0.000	0.000	0.000	0.000
196	A	270	THR	0	0.024	0.003	26.871	0.000	0.000	0.000	0.000	0.000	0.000
197	A	271	LEU	0	0.065	0.026	28.676	0.003	0.003	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.863	-0.929	32.026	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	273	ASP	-1	-0.839	-0.928	29.487	-0.115	-0.115	0.000	0.000	0.000	0.000
200	A	274	GLU	-1	-0.812	-0.892	30.480	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	275	ASP	-1	-0.806	-0.904	33.071	-0.081	-0.081	0.000	0.000	0.000	0.000
202	A	276	ALA	0	-0.033	-0.011	35.252	0.005	0.005	0.000	0.000	0.000	0.000
203	A	277	LEU	0	-0.047	-0.015	32.128	0.006	0.006	0.000	0.000	0.000	0.000
204	A	278	TRP	0	-0.037	-0.035	32.256	0.008	0.008	0.000	0.000	0.000	0.000
205	A	279	GLY	0	-0.024	0.010	37.598	0.005	0.005	0.000	0.000	0.000	0.000
206	A	280	GLN	0	-0.090	-0.062	38.864	0.001	0.001	0.000	0.000	0.000	0.000
207	A	281	GLN	0	-0.068	-0.024	37.682	0.005	0.005	0.000	0.000	0.000	0.000
208	A	282	PRO	0	0.032	0.026	38.282	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	283	VAL	0	0.039	0.020	32.542	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	284	GLU	-1	-0.875	-0.951	33.540	-0.091	-0.091	0.000	0.000	0.000	0.000
211	A	285	ASP	-1	-0.851	-0.936	34.628	-0.078	-0.078	0.000	0.000	0.000	0.000
212	A	286	VAL	0	-0.070	-0.025	31.142	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	287	ILE	0	-0.001	0.002	29.455	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	288	ALA	0	-0.002	0.003	30.677	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	289	ARG	1	0.886	0.938	32.664	0.099	0.099	0.000	0.000	0.000	0.000
216	A	290	THR	0	0.005	-0.007	26.995	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	291	HIS	1	0.788	0.866	25.934	0.137	0.137	0.000	0.000	0.000	0.000
218	A	292	ASN	0	-0.078	-0.046	29.150	0.003	0.003	0.000	0.000	0.000	0.000
219	A	293	ALA	0	-0.004	0.016	28.904	0.004	0.004	0.000	0.000	0.000	0.000
220	A	294	GLY	0	0.023	0.013	27.071	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	295	VAL	0	-0.030	0.007	22.922	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	296	LYS	1	0.845	0.927	20.909	0.167	0.167	0.000	0.000	0.000	0.000
223	A	297	GLU	-1	-0.778	-0.847	19.264	-0.268	-0.268	0.000	0.000	0.000	0.000
224	A	298	VAL	0	0.004	0.006	22.417	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	299	VAL	0	0.006	0.001	20.843	0.010	0.010	0.000	0.000	0.000	0.000
226	A	300	VAL	0	0.041	0.018	24.271	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	301	LYS	1	0.772	0.888	22.963	0.196	0.196	0.000	0.000	0.000	0.000
228	A	302	ARG	1	0.860	0.895	27.453	0.109	0.109	0.000	0.000	0.000	0.000
229	A	303	GLY	0	0.053	0.030	30.210	0.008	0.008	0.000	0.000	0.000	0.000
230	A	304	ALA	0	-0.051	-0.033	30.248	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	305	ASP	-1	-0.846	-0.892	32.683	-0.087	-0.087	0.000	0.000	0.000	0.000
232	A	306	SER	0	-0.088	-0.065	30.655	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	307	CYS	0	-0.085	-0.035	25.337	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	308	LEU	0	0.014	0.013	27.924	0.004	0.004	0.000	0.000	0.000	0.000
235	A	309	VAL	0	0.013	0.004	22.399	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	310	SER	0	0.021	0.027	25.679	0.014	0.014	0.000	0.000	0.000	0.000
237	A	311	ILE	0	0.005	-0.007	21.375	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	312	ALA	0	-0.002	-0.002	24.897	0.014	0.014	0.000	0.000	0.000	0.000
239	A	313	GLY	0	0.012	0.001	26.085	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	314	GLU	-1	-0.890	-0.937	23.317	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	315	ALA	0	-0.011	-0.007	27.892	0.001	0.001	0.000	0.000	0.000	0.000
242	A	316	LEU	0	-0.027	-0.013	28.115	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	317	VAL	0	-0.024	-0.012	24.591	0.005	0.005	0.000	0.000	0.000	0.000
244	A	318	ASP	-1	-0.839	-0.890	27.638	-0.112	-0.112	0.000	0.000	0.000	0.000
245	A	319	VAL	0	-0.009	-0.007	25.201	0.001	0.001	0.000	0.000	0.000	0.000
246	A	320	PRO	0	0.040	0.019	28.389	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	321	ALA	0	0.035	0.030	28.327	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	322	VAL	0	-0.002	-0.010	28.056	0.009	0.009	0.000	0.000	0.000	0.000
249	A	323	LYS	1	0.896	0.939	30.500	0.073	0.073	0.000	0.000	0.000	0.000
250	A	324	LEU	0	0.057	0.042	30.911	0.005	0.005	0.000	0.000	0.000	0.000
251	A	325	PRO	0	-0.051	-0.023	33.779	0.002	0.002	0.000	0.000	0.000	0.000
252	A	326	LYS	1	0.999	0.988	36.256	0.054	0.054	0.000	0.000	0.000	0.000
253	A	327	GLU	-1	-0.851	-0.923	37.762	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	328	LYS	1	0.879	0.931	33.922	0.064	0.064	0.000	0.000	0.000	0.000
255	A	329	VAL	0	-0.022	-0.002	32.714	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	330	ILE	0	-0.028	0.005	32.822	0.004	0.004	0.000	0.000	0.000	0.000
257	A	331	ASP	-1	-0.764	-0.868	30.733	-0.079	-0.079	0.000	0.000	0.000	0.000
258	A	332	THR	0	-0.013	-0.008	30.260	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	333	THR	0	-0.048	-0.052	27.331	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	334	ALA	0	0.026	0.017	23.313	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	335	ALA	0	0.006	0.036	23.748	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	336	GLY	0	0.001	0.002	24.508	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	337	ASP	-1	-0.759	-0.888	21.003	-0.176	-0.176	0.000	0.000	0.000	0.000
264	A	338	SER	0	-0.014	-0.026	19.536	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	339	PHE	0	-0.002	0.002	19.546	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	340	SER	0	0.015	-0.024	18.863	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	341	ALA	0	-0.002	0.009	15.446	-0.044	-0.044	0.000	0.000	0.000	0.000
268	A	342	GLY	0	0.011	0.009	14.896	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	343	TYR	0	-0.039	-0.057	16.313	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	344	LEU	0	-0.006	-0.010	12.717	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	345	ALA	0	0.015	0.011	11.282	-0.108	-0.108	0.000	0.000	0.000	0.000
272	A	346	VAL	0	-0.028	0.002	11.792	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	347	ARG	1	0.782	0.856	13.208	0.292	0.292	0.000	0.000	0.000	0.000
274	A	348	LEU	0	-0.049	-0.012	9.656	0.040	0.040	0.000	0.000	0.000	0.000
275	A	349	THR	0	-0.017	-0.018	7.720	-0.181	-0.181	0.000	0.000	0.000	0.000
276	A	350	GLY	0	0.020	0.019	9.374	0.093	0.093	0.000	0.000	0.000	0.000
277	A	351	GLY	0	-0.020	0.003	12.138	0.078	0.078	0.000	0.000	0.000	0.000
278	A	352	SER	0	0.012	-0.006	15.439	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	353	ALA	0	0.082	0.029	18.850	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	354	GLU	-1	-0.825	-0.888	20.428	-0.137	-0.137	0.000	0.000	0.000	0.000
281	A	355	ASN	0	0.030	-0.003	19.284	0.016	0.016	0.000	0.000	0.000	0.000
282	A	356	ALA	0	0.002	0.024	17.365	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	357	ALA	0	0.040	0.014	18.804	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	358	LYS	1	0.796	0.890	22.214	0.154	0.154	0.000	0.000	0.000	0.000
285	A	359	ARG	1	0.893	0.956	14.258	0.360	0.360	0.000	0.000	0.000	0.000
286	A	360	GLY	0	0.040	0.036	19.866	0.001	0.001	0.000	0.000	0.000	0.000
287	A	361	HIS	0	0.016	-0.012	20.752	0.009	0.009	0.000	0.000	0.000	0.000
288	A	362	LEU	0	-0.037	0.002	21.166	0.012	0.012	0.000	0.000	0.000	0.000
289	A	363	THR	0	0.000	-0.001	18.801	0.003	0.003	0.000	0.000	0.000	0.000
290	A	364	ALA	0	0.029	0.020	21.420	0.015	0.015	0.000	0.000	0.000	0.000
291	A	365	SER	0	-0.030	-0.044	24.209	0.016	0.016	0.000	0.000	0.000	0.000
292	A	366	THR	0	-0.036	-0.011	23.690	0.016	0.016	0.000	0.000	0.000	0.000
293	A	367	VAL	0	0.011	-0.004	22.393	0.010	0.010	0.000	0.000	0.000	0.000
294	A	368	ILE	0	-0.010	-0.006	25.367	0.010	0.010	0.000	0.000	0.000	0.000
295	A	369	GLN	0	-0.067	-0.046	28.632	0.015	0.015	0.000	0.000	0.000	0.000
296	A	370	TYR	0	-0.034	-0.007	26.772	0.011	0.011	0.000	0.000	0.000	0.000
297	A	371	ARG	1	0.889	0.931	30.022	0.057	0.057	0.000	0.000	0.000	0.000
298	A	372	GLY	0	0.005	0.013	28.677	0.003	0.003	0.000	0.000	0.000	0.000
299	A	373	ALA	0	0.007	-0.003	24.398	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	374	ILE	0	-0.027	0.000	20.259	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	375	ILE	0	0.031	0.034	22.433	0.012	0.012	0.000	0.000	0.000	0.000
302	A	376	PRO	0	0.038	0.013	22.539	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	377	ARG	1	0.874	0.923	18.470	0.044	0.044	0.000	0.000	0.000	0.000
304	A	378	GLU	-1	-0.889	-0.966	20.866	-0.076	-0.076	0.000	0.000	0.000	0.000
305	A	379	ALA	0	-0.037	-0.011	23.506	0.002	0.002	0.000	0.000	0.000	0.000
306	A	380	MET	0	-0.017	0.016	17.054	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	381	PRO	0	-0.041	-0.007	19.909	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:SER)