FMO DATABASE

FMODB ID: N91KQ

Calculation Name: 3LX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LX6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	368
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6189080.442621
FMO2-HF: Nuclear repulsion	6041784.294965
FMO2-HF: Total energy	-147296.147655
FMO2-MP2: Total energy	-147727.746294

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:73:THR)

Summations of interaction energy for fragment #1(A:73:THR)

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.
-6.173	-0.513	2.147	-3.191	-4.615	0.019

Interaction energy analysis for fragmet #1(A:73:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.020

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	75	LEU	0	0.028	0.009	2.495	-6.258	-0.684	2.147	-3.153	-4.567	0.019
4	A	76	PRO	0	-0.047	-0.012	4.449	-2.478	-2.392	0.000	-0.038	-0.048	0.000
5	A	77	LYS	1	0.961	0.976	6.130	1.706	1.706	0.000	0.000	0.000	0.000
6	A	78	PRO	0	0.022	0.023	8.137	0.050	0.050	0.000	0.000	0.000	0.000
7	A	79	PRO	0	0.020	0.004	11.585	-0.168	-0.168	0.000	0.000	0.000	0.000
8	A	80	GLU	-1	-0.948	-0.979	14.381	-0.390	-0.390	0.000	0.000	0.000	0.000
9	A	81	HIS	0	-0.017	-0.003	15.988	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	82	HIS	0	0.001	0.057	14.444	0.031	0.031	0.000	0.000	0.000	0.000
11	A	83	PRO	0	-0.054	-0.037	16.830	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	84	HIS	0	0.005	-0.005	18.444	0.036	0.036	0.000	0.000	0.000	0.000
13	A	85	TYR	0	-0.023	-0.039	16.227	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	86	ALA	0	-0.021	-0.002	22.607	0.004	0.004	0.000	0.000	0.000	0.000
15	A	87	PHE	0	0.008	-0.005	24.967	0.006	0.006	0.000	0.000	0.000	0.000
16	A	88	ARG	1	0.886	0.941	24.667	-0.124	-0.124	0.000	0.000	0.000	0.000
17	A	89	PHE	0	-0.027	-0.009	21.142	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	90	ILE	0	0.021	0.012	24.025	0.024	0.024	0.000	0.000	0.000	0.000
19	A	91	ASP	-1	-0.811	-0.903	21.423	0.122	0.122	0.000	0.000	0.000	0.000
20	A	92	LEU	0	0.022	-0.015	24.129	0.024	0.024	0.000	0.000	0.000	0.000
21	A	93	PHE	0	0.007	-0.021	26.151	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	94	ALA	0	0.025	0.031	21.608	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	95	GLY	0	0.018	0.002	22.405	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	96	ILE	0	-0.108	-0.066	18.284	0.036	0.036	0.000	0.000	0.000	0.000
25	A	97	GLY	0	0.024	-0.005	18.346	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	98	GLY	0	-0.065	-0.023	19.937	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	99	ILE	0	0.061	0.017	22.799	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	100	ARG	1	0.859	0.912	15.591	-0.208	-0.208	0.000	0.000	0.000	0.000
29	A	101	ARG	1	0.914	0.957	15.206	0.149	0.149	0.000	0.000	0.000	0.000
30	A	102	GLY	0	0.019	0.016	20.903	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	103	PHE	0	0.052	0.032	23.837	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	104	GLU	-1	-0.830	-0.912	17.063	0.047	0.047	0.000	0.000	0.000	0.000
33	A	105	SER	0	-0.135	-0.072	20.649	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	106	ILE	0	0.014	0.018	21.946	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	107	GLY	0	0.022	0.008	21.527	0.009	0.009	0.000	0.000	0.000	0.000
36	A	108	GLY	0	-0.021	-0.003	22.551	0.016	0.016	0.000	0.000	0.000	0.000
37	A	109	GLN	0	-0.005	-0.015	18.942	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	110	CYS	0	-0.057	-0.016	18.872	0.006	0.006	0.000	0.000	0.000	0.000
39	A	111	VAL	0	0.024	0.015	19.522	0.034	0.034	0.000	0.000	0.000	0.000
40	A	112	PHE	0	0.022	-0.003	21.757	0.020	0.020	0.000	0.000	0.000	0.000
41	A	113	THR	0	0.001	0.011	19.570	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	114	SER	0	-0.032	-0.016	21.833	0.023	0.023	0.000	0.000	0.000	0.000
43	A	115	GLU	-1	-0.844	-0.923	21.254	0.145	0.145	0.000	0.000	0.000	0.000
44	A	116	TRP	0	0.068	0.052	22.850	0.027	0.027	0.000	0.000	0.000	0.000
45	A	117	ASN	0	-0.075	-0.030	22.068	0.030	0.030	0.000	0.000	0.000	0.000
46	A	118	LYS	1	1.032	0.992	19.595	-0.283	-0.283	0.000	0.000	0.000	0.000
47	A	119	HIS	0	-0.060	-0.028	17.944	0.062	0.062	0.000	0.000	0.000	0.000
48	A	120	ALA	0	0.002	0.003	17.340	0.008	0.008	0.000	0.000	0.000	0.000
49	A	121	VAL	0	0.088	0.048	16.302	0.016	0.016	0.000	0.000	0.000	0.000
50	A	122	ARG	1	0.891	0.946	12.595	-0.310	-0.310	0.000	0.000	0.000	0.000
51	A	123	THR	0	-0.008	-0.029	12.584	0.083	0.083	0.000	0.000	0.000	0.000
52	A	124	TYR	0	-0.017	-0.010	13.470	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	125	LYS	1	0.956	0.972	11.305	-0.757	-0.757	0.000	0.000	0.000	0.000
54	A	126	ALA	0	-0.042	-0.009	8.762	0.166	0.166	0.000	0.000	0.000	0.000
55	A	127	ASN	0	-0.092	-0.081	9.288	-0.300	-0.300	0.000	0.000	0.000	0.000
56	A	128	HIS	0	-0.001	0.023	11.899	-0.202	-0.202	0.000	0.000	0.000	0.000
57	A	129	TYR	0	0.004	0.008	9.073	0.127	0.127	0.000	0.000	0.000	0.000
58	A	130	CYS	0	-0.045	-0.017	11.465	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	131	ASP	-1	-0.842	-0.917	12.504	0.736	0.736	0.000	0.000	0.000	0.000
60	A	132	PRO	0	0.011	-0.006	12.558	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	133	ALA	0	-0.012	0.007	15.576	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	134	THR	0	-0.087	-0.042	17.220	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	135	HIS	0	-0.020	-0.033	16.705	0.004	0.004	0.000	0.000	0.000	0.000
64	A	136	HIS	0	-0.041	-0.026	18.241	0.070	0.070	0.000	0.000	0.000	0.000
65	A	137	PHE	0	-0.014	-0.019	14.924	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	138	ASN	0	0.030	0.013	20.295	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	139	GLU	-1	-0.930	-0.968	21.778	0.340	0.340	0.000	0.000	0.000	0.000
68	A	140	ASP	-1	-0.800	-0.892	24.384	0.144	0.144	0.000	0.000	0.000	0.000
69	A	141	ILE	0	0.070	0.042	27.922	0.003	0.003	0.000	0.000	0.000	0.000
70	A	142	ARG	1	0.868	0.925	29.764	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	143	ASP	-1	-0.931	-0.952	29.487	0.188	0.188	0.000	0.000	0.000	0.000
72	A	144	ILE	0	-0.027	-0.010	26.811	0.004	0.004	0.000	0.000	0.000	0.000
73	A	145	THR	0	-0.043	-0.045	31.363	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	146	LEU	0	0.027	0.012	34.529	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	147	SER	0	-0.083	-0.052	36.357	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	148	HIS	0	-0.057	-0.019	34.176	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	149	GLN	0	0.011	-0.005	38.445	0.006	0.006	0.000	0.000	0.000	0.000
78	A	150	GLU	-1	-0.907	-0.944	40.752	0.086	0.086	0.000	0.000	0.000	0.000
79	A	151	GLY	0	-0.060	-0.039	44.082	0.003	0.003	0.000	0.000	0.000	0.000
80	A	152	VAL	0	-0.018	0.009	39.829	0.000	0.000	0.000	0.000	0.000	0.000
81	A	153	SER	0	-0.032	-0.018	43.223	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	154	ASP	-1	-0.819	-0.936	42.504	0.078	0.078	0.000	0.000	0.000	0.000
83	A	155	GLU	-1	-0.889	-0.946	41.161	0.088	0.088	0.000	0.000	0.000	0.000
84	A	156	ALA	0	0.012	0.011	40.741	0.004	0.004	0.000	0.000	0.000	0.000
85	A	157	ALA	0	0.010	0.012	38.144	0.008	0.008	0.000	0.000	0.000	0.000
86	A	158	ALA	0	-0.008	0.001	36.640	0.009	0.009	0.000	0.000	0.000	0.000
87	A	159	GLU	-1	-0.890	-0.949	36.069	0.114	0.114	0.000	0.000	0.000	0.000
88	A	160	HIS	0	-0.023	-0.016	32.505	0.014	0.014	0.000	0.000	0.000	0.000
89	A	161	ILE	0	-0.022	-0.022	31.834	0.014	0.014	0.000	0.000	0.000	0.000
90	A	162	ARG	1	0.790	0.884	31.094	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	163	GLN	0	-0.041	-0.013	30.716	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	164	HIS	0	-0.051	-0.005	27.295	0.033	0.033	0.000	0.000	0.000	0.000
93	A	165	ILE	0	0.009	0.020	26.193	0.019	0.019	0.000	0.000	0.000	0.000
94	A	166	PRO	0	0.030	0.037	24.534	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	167	GLU	-1	-0.890	-0.952	27.858	0.103	0.103	0.000	0.000	0.000	0.000
96	A	168	HIS	0	-0.048	-0.032	27.460	0.003	0.003	0.000	0.000	0.000	0.000
97	A	169	ASP	-1	-0.724	-0.838	28.883	0.053	0.053	0.000	0.000	0.000	0.000
98	A	170	VAL	0	-0.024	-0.014	28.512	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	171	LEU	0	0.011	0.015	28.417	0.011	0.011	0.000	0.000	0.000	0.000
100	A	172	LEU	0	-0.016	-0.004	24.924	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	173	ALA	0	0.028	0.017	28.017	0.016	0.016	0.000	0.000	0.000	0.000
102	A	174	GLY	0	0.030	0.029	28.618	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	175	PHE	0	-0.009	0.004	29.984	0.008	0.008	0.000	0.000	0.000	0.000
104	A	176	PRO	0	0.005	0.004	32.151	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	177	CYS	0	-0.031	-0.022	33.982	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	178	GLN	0	-0.003	-0.015	36.779	0.003	0.003	0.000	0.000	0.000	0.000
107	A	179	PRO	0	0.030	0.019	39.842	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	180	PHE	0	0.028	0.038	41.114	0.003	0.003	0.000	0.000	0.000	0.000
109	A	181	SER	0	-0.059	-0.049	44.999	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	182	LEU	0	-0.021	-0.011	44.775	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	183	ALA	0	-0.035	0.021	47.861	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	198	ALA	0	0.063	0.023	43.805	0.001	0.001	0.000	0.000	0.000	0.000
113	A	199	CYS	0	0.020	-0.019	44.711	0.000	0.000	0.000	0.000	0.000	0.000
114	A	200	ASP	-1	-0.854	-0.921	46.790	0.044	0.044	0.000	0.000	0.000	0.000
115	A	201	THR	0	-0.036	-0.029	41.790	0.001	0.001	0.000	0.000	0.000	0.000
116	A	202	GLN	0	0.003	0.013	41.908	0.004	0.004	0.000	0.000	0.000	0.000
117	A	203	GLY	0	0.027	0.009	41.078	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	204	THR	0	-0.084	-0.041	38.341	0.000	0.000	0.000	0.000	0.000	0.000
119	A	205	LEU	0	0.058	0.017	31.831	0.001	0.001	0.000	0.000	0.000	0.000
120	A	206	PHE	0	-0.022	-0.001	35.071	0.003	0.003	0.000	0.000	0.000	0.000
121	A	207	PHE	0	0.042	0.022	37.133	0.001	0.001	0.000	0.000	0.000	0.000
122	A	208	ASP	-1	-0.769	-0.871	33.543	0.114	0.114	0.000	0.000	0.000	0.000
123	A	209	VAL	0	-0.037	-0.027	32.429	0.004	0.004	0.000	0.000	0.000	0.000
124	A	210	VAL	0	0.030	0.010	34.499	0.000	0.000	0.000	0.000	0.000	0.000
125	A	211	ARG	1	0.914	0.970	36.529	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	212	ILE	0	0.003	-0.007	30.455	0.002	0.002	0.000	0.000	0.000	0.000
127	A	213	ILE	0	-0.058	-0.027	34.316	0.000	0.000	0.000	0.000	0.000	0.000
128	A	214	ASP	-1	-0.920	-0.964	35.907	0.065	0.065	0.000	0.000	0.000	0.000
129	A	215	ALA	0	-0.009	0.013	35.117	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	216	ARG	1	0.824	0.885	30.501	-0.127	-0.127	0.000	0.000	0.000	0.000
131	A	217	ARG	1	0.900	0.983	34.686	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	218	PRO	0	0.029	0.045	32.312	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	219	ALA	0	0.066	0.027	34.223	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	220	MET	0	-0.035	-0.011	33.618	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	221	PHE	0	0.016	0.020	32.636	0.009	0.009	0.000	0.000	0.000	0.000
136	A	222	VAL	0	-0.020	-0.012	30.886	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	223	LEU	0	-0.006	0.000	31.619	0.008	0.008	0.000	0.000	0.000	0.000
138	A	224	GLU	-1	-0.798	-0.864	30.547	0.018	0.018	0.000	0.000	0.000	0.000
139	A	225	ASN	0	0.034	0.014	33.064	0.004	0.004	0.000	0.000	0.000	0.000
140	A	226	VAL	0	-0.038	-0.035	35.154	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	227	LYS	1	0.997	0.986	37.003	0.005	0.005	0.000	0.000	0.000	0.000
142	A	228	ASN	0	-0.040	-0.020	39.218	0.000	0.000	0.000	0.000	0.000	0.000
143	A	229	LEU	0	0.052	0.038	38.986	0.002	0.002	0.000	0.000	0.000	0.000
144	A	230	LYS	1	0.865	0.930	41.917	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	231	SER	0	-0.014	-0.010	45.186	0.000	0.000	0.000	0.000	0.000	0.000
146	A	232	HIS	0	0.017	0.028	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	233	ASP	-1	-0.926	-0.971	45.314	0.034	0.034	0.000	0.000	0.000	0.000
148	A	234	LYS	1	0.931	0.950	47.716	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	235	GLY	0	0.062	0.047	48.198	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	236	LYS	1	0.860	0.953	47.995	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	237	THR	0	0.011	-0.035	42.110	0.001	0.001	0.000	0.000	0.000	0.000
152	A	238	PHE	0	0.036	0.025	42.903	0.002	0.002	0.000	0.000	0.000	0.000
153	A	239	ARG	1	1.023	1.013	44.868	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	240	ILE	0	0.006	0.008	44.798	0.000	0.000	0.000	0.000	0.000	0.000
155	A	241	ILE	0	-0.017	0.001	39.911	0.002	0.002	0.000	0.000	0.000	0.000
156	A	242	MET	0	-0.001	-0.006	43.174	0.002	0.002	0.000	0.000	0.000	0.000
157	A	243	GLN	0	-0.019	0.011	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	244	THR	0	-0.011	-0.023	42.548	0.002	0.002	0.000	0.000	0.000	0.000
159	A	245	LEU	0	-0.053	-0.035	38.900	0.002	0.002	0.000	0.000	0.000	0.000
160	A	246	ASP	-1	-0.854	-0.919	42.646	0.026	0.026	0.000	0.000	0.000	0.000
161	A	247	GLU	-1	-0.915	-0.973	45.820	0.038	0.038	0.000	0.000	0.000	0.000
162	A	248	LEU	0	-0.051	-0.011	39.563	0.002	0.002	0.000	0.000	0.000	0.000
163	A	249	GLY	0	-0.056	-0.022	43.029	0.002	0.002	0.000	0.000	0.000	0.000
164	A	250	TYR	0	-0.090	-0.079	37.011	0.000	0.000	0.000	0.000	0.000	0.000
165	A	251	ASP	-1	-0.817	-0.885	42.496	0.017	0.017	0.000	0.000	0.000	0.000
166	A	252	VAL	0	-0.015	-0.033	40.230	0.000	0.000	0.000	0.000	0.000	0.000
167	A	253	ALA	0	-0.043	-0.031	39.965	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	254	ASP	-1	-0.770	-0.869	41.806	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	255	ALA	0	0.006	0.010	44.666	0.000	0.000	0.000	0.000	0.000	0.000
170	A	256	GLU	-1	-0.937	-0.973	45.900	0.010	0.010	0.000	0.000	0.000	0.000
171	A	257	ASP	-1	-0.846	-0.911	47.158	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	258	ASN	0	-0.015	-0.022	46.820	0.000	0.000	0.000	0.000	0.000	0.000
173	A	259	GLY	0	0.030	0.026	48.388	0.001	0.001	0.000	0.000	0.000	0.000
174	A	260	PRO	0	-0.067	-0.056	48.286	0.001	0.001	0.000	0.000	0.000	0.000
175	A	261	ASP	-1	-0.922	-0.967	47.078	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	262	ASP	-1	-0.769	-0.847	44.029	0.000	0.000	0.000	0.000	0.000	0.000
177	A	263	PRO	0	0.054	0.028	42.297	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	264	LYS	1	0.784	0.871	40.023	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	265	ILE	0	-0.105	-0.050	38.690	0.003	0.003	0.000	0.000	0.000	0.000
180	A	266	ILE	0	0.053	0.021	34.789	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	267	ASP	-1	-0.785	-0.923	35.935	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	268	GLY	0	0.008	-0.007	32.342	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	269	LYS	1	0.931	0.977	32.814	0.032	0.032	0.000	0.000	0.000	0.000
184	A	270	HIS	0	-0.029	-0.013	35.159	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	271	PHE	0	0.032	0.020	30.049	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	272	LEU	0	-0.024	-0.022	26.693	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	273	PRO	0	0.006	0.030	30.331	0.012	0.012	0.000	0.000	0.000	0.000
188	A	274	GLN	0	0.033	0.007	28.889	0.012	0.012	0.000	0.000	0.000	0.000
189	A	275	HIS	0	0.009	-0.007	33.336	0.003	0.003	0.000	0.000	0.000	0.000
190	A	276	ARG	1	0.726	0.853	29.500	0.016	0.016	0.000	0.000	0.000	0.000
191	A	277	GLU	-1	-0.871	-0.914	34.570	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	278	ARG	1	0.742	0.838	32.091	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	279	ILE	0	-0.006	0.018	35.846	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	280	VAL	0	-0.020	-0.014	33.782	0.005	0.005	0.000	0.000	0.000	0.000
195	A	281	LEU	0	-0.010	-0.006	35.924	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	282	VAL	0	0.039	0.027	34.978	0.005	0.005	0.000	0.000	0.000	0.000
197	A	283	GLY	0	0.032	0.028	36.553	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	284	PHE	0	-0.013	-0.020	37.071	0.001	0.001	0.000	0.000	0.000	0.000
199	A	285	ARG	1	0.838	0.884	38.021	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	286	ARG	1	0.866	0.918	40.551	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	287	ASP	-1	-0.851	-0.898	42.842	0.034	0.034	0.000	0.000	0.000	0.000
202	A	288	LEU	0	-0.033	-0.012	38.190	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	289	ASN	0	-0.068	-0.028	42.384	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	290	LEU	0	0.048	0.024	37.625	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	291	LYS	1	0.917	0.979	40.981	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	292	ALA	0	0.017	-0.005	42.002	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	293	ASP	-1	-0.901	-0.947	44.127	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	294	PHE	0	-0.083	-0.046	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	295	THR	0	-0.021	-0.043	41.043	0.003	0.003	0.000	0.000	0.000	0.000
210	A	296	LEU	0	0.006	-0.010	36.368	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	297	ARG	1	0.883	0.938	39.556	0.012	0.012	0.000	0.000	0.000	0.000
212	A	298	ASP	-1	-0.851	-0.917	39.138	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	299	ILE	0	-0.072	-0.036	33.501	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	300	SER	0	-0.031	-0.030	36.321	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	301	GLU	-1	-0.929	-0.957	37.892	-0.063	-0.063	0.000	0.000	0.000	0.000
216	A	302	CYS	0	-0.136	-0.066	32.398	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	303	PHE	0	-0.038	-0.007	32.720	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	304	PRO	0	-0.014	-0.006	31.121	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	305	ALA	0	0.004	0.006	33.416	0.005	0.005	0.000	0.000	0.000	0.000
220	A	306	GLN	0	-0.013	-0.020	34.448	0.008	0.008	0.000	0.000	0.000	0.000
221	A	307	ARG	1	0.881	0.970	32.506	0.074	0.074	0.000	0.000	0.000	0.000
222	A	308	VAL	0	0.024	0.022	28.088	0.000	0.000	0.000	0.000	0.000	0.000
223	A	309	THR	0	0.023	-0.007	31.250	0.010	0.010	0.000	0.000	0.000	0.000
224	A	310	LEU	0	0.054	-0.002	30.427	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	311	ALA	0	0.021	0.010	30.324	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	312	GLN	0	0.027	0.021	28.845	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	313	LEU	0	-0.032	-0.012	26.018	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	314	LEU	0	-0.065	-0.021	25.686	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	315	ASP	-1	-0.830	-0.919	21.846	-0.286	-0.286	0.000	0.000	0.000	0.000
230	A	316	PRO	0	-0.042	-0.015	24.308	0.020	0.020	0.000	0.000	0.000	0.000
231	A	317	MET	0	-0.015	-0.003	25.009	0.020	0.020	0.000	0.000	0.000	0.000
232	A	318	VAL	0	-0.010	0.002	24.947	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	319	GLU	-1	-0.918	-0.969	22.123	-0.121	-0.121	0.000	0.000	0.000	0.000
234	A	320	ALA	0	0.065	0.012	26.292	0.009	0.009	0.000	0.000	0.000	0.000
235	A	321	LYS	1	0.911	0.966	22.540	0.061	0.061	0.000	0.000	0.000	0.000
236	A	322	TYR	0	-0.036	-0.036	22.675	0.005	0.005	0.000	0.000	0.000	0.000
237	A	323	ILE	0	-0.022	0.005	28.985	0.003	0.003	0.000	0.000	0.000	0.000
238	A	324	LEU	0	-0.015	0.009	32.729	0.006	0.006	0.000	0.000	0.000	0.000
239	A	325	THR	0	0.036	0.027	34.476	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	326	PRO	0	0.071	0.022	36.645	0.001	0.001	0.000	0.000	0.000	0.000
241	A	327	VAL	0	0.007	-0.003	39.948	0.001	0.001	0.000	0.000	0.000	0.000
242	A	328	LEU	0	0.020	0.011	35.145	0.002	0.002	0.000	0.000	0.000	0.000
243	A	329	TRP	0	0.003	0.014	39.096	0.001	0.001	0.000	0.000	0.000	0.000
244	A	330	LYS	1	0.923	0.950	40.310	0.019	0.019	0.000	0.000	0.000	0.000
245	A	331	TYR	0	-0.022	-0.009	39.976	0.001	0.001	0.000	0.000	0.000	0.000
246	A	332	LEU	0	-0.006	-0.022	37.299	0.001	0.001	0.000	0.000	0.000	0.000
247	A	333	TYR	0	-0.028	-0.016	42.034	0.000	0.000	0.000	0.000	0.000	0.000
248	A	334	ARG	1	0.958	0.962	44.644	0.014	0.014	0.000	0.000	0.000	0.000
249	A	335	TYR	0	-0.065	-0.021	43.464	0.002	0.002	0.000	0.000	0.000	0.000
250	A	336	ALA	0	0.014	0.007	44.538	0.001	0.001	0.000	0.000	0.000	0.000
251	A	337	LYS	1	0.885	0.957	46.506	0.018	0.018	0.000	0.000	0.000	0.000
252	A	338	LYS	1	0.914	0.975	49.532	0.007	0.007	0.000	0.000	0.000	0.000
253	A	348	TYR	0	-0.015	-0.015	39.073	0.001	0.001	0.000	0.000	0.000	0.000
254	A	349	GLY	0	-0.039	-0.021	38.384	0.000	0.000	0.000	0.000	0.000	0.000
255	A	350	MET	0	-0.042	0.001	37.402	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	351	VAL	0	-0.009	-0.009	35.185	0.001	0.001	0.000	0.000	0.000	0.000
257	A	352	TYR	0	0.049	0.017	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	353	PRO	0	0.035	0.003	33.803	0.000	0.000	0.000	0.000	0.000	0.000
259	A	354	ASN	0	0.031	0.016	35.963	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	355	ASN	0	-0.014	0.010	38.378	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	356	PRO	0	0.056	0.023	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	357	GLN	0	-0.003	-0.017	37.322	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	358	SER	0	-0.112	-0.037	36.360	0.004	0.004	0.000	0.000	0.000	0.000
264	A	359	VAL	0	0.010	0.009	35.929	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	360	THR	0	0.003	0.003	32.170	0.004	0.004	0.000	0.000	0.000	0.000
266	A	361	ARG	1	0.948	0.968	35.246	0.030	0.030	0.000	0.000	0.000	0.000
267	A	362	THR	0	-0.019	-0.008	32.854	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	363	LEU	0	0.022	0.019	26.376	0.004	0.004	0.000	0.000	0.000	0.000
269	A	364	SER	0	-0.034	-0.004	30.236	0.009	0.009	0.000	0.000	0.000	0.000
270	A	365	ALA	0	0.109	0.056	29.327	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	366	ARG	1	0.857	0.886	29.985	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	367	TYR	0	0.009	0.025	28.122	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	368	TYR	0	-0.020	-0.035	27.527	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	369	LYS	1	0.862	0.946	28.981	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	370	ASP	-1	-0.822	-0.917	32.356	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	371	GLY	0	0.029	0.023	31.618	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	372	ALA	0	-0.007	-0.004	32.332	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	373	GLU	-1	-0.913	-0.989	33.374	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	374	ILE	0	-0.022	-0.011	30.916	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	375	LEU	0	0.007	0.040	32.791	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	376	ILE	0	-0.019	-0.014	31.099	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	377	ASP	-1	-0.797	-0.936	34.418	-0.063	-0.063	0.000	0.000	0.000	0.000
283	A	378	ARG	1	0.792	0.888	33.510	0.073	0.073	0.000	0.000	0.000	0.000
284	A	379	GLY	0	0.054	0.034	37.386	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	380	TRP	0	-0.045	-0.005	41.017	0.003	0.003	0.000	0.000	0.000	0.000
286	A	381	ASP	-1	-0.830	-0.918	43.021	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	382	MET	0	-0.019	-0.040	46.159	0.003	0.003	0.000	0.000	0.000	0.000
288	A	383	ALA	0	0.005	0.020	48.185	0.003	0.003	0.000	0.000	0.000	0.000
289	A	384	THR	0	0.023	-0.001	48.893	0.003	0.003	0.000	0.000	0.000	0.000
290	A	385	GLY	0	-0.035	-0.009	48.050	0.002	0.002	0.000	0.000	0.000	0.000
291	A	386	GLU	-1	-0.903	-0.951	48.883	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	387	LYS	1	0.911	0.971	51.921	0.034	0.034	0.000	0.000	0.000	0.000
293	A	388	ASP	-1	-0.938	-0.988	51.892	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	389	PHE	0	-0.007	0.006	43.882	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	390	ASP	-1	-0.863	-0.919	46.777	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	391	ASP	-1	-0.804	-0.901	47.798	-0.041	-0.041	0.000	0.000	0.000	0.000
297	A	392	PRO	0	0.002	0.000	46.159	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	393	LEU	0	0.054	0.033	43.831	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	394	ASN	0	0.086	0.042	43.780	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	395	GLN	0	-0.079	-0.040	42.633	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	396	GLN	0	-0.070	-0.036	40.058	0.002	0.002	0.000	0.000	0.000	0.000
302	A	397	HIS	0	-0.062	-0.044	38.870	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	398	ARG	1	0.823	0.916	36.417	0.046	0.046	0.000	0.000	0.000	0.000
304	A	399	PRO	0	0.065	0.042	36.496	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	400	ARG	1	0.772	0.846	27.951	0.122	0.122	0.000	0.000	0.000	0.000
306	A	401	ARG	1	0.912	0.976	27.107	0.042	0.042	0.000	0.000	0.000	0.000
307	A	402	LEU	0	0.055	0.026	26.996	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	403	THR	0	0.024	0.016	23.056	0.013	0.013	0.000	0.000	0.000	0.000
309	A	404	PRO	0	0.004	-0.012	19.759	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	405	ARG	1	0.876	0.923	14.482	0.355	0.355	0.000	0.000	0.000	0.000
311	A	406	GLU	-1	-0.686	-0.803	20.398	-0.146	-0.146	0.000	0.000	0.000	0.000
312	A	407	CYS	0	-0.048	-0.026	23.212	0.013	0.013	0.000	0.000	0.000	0.000
313	A	408	ALA	0	0.006	0.012	19.283	0.009	0.009	0.000	0.000	0.000	0.000
314	A	409	ARG	1	0.761	0.865	20.235	0.274	0.274	0.000	0.000	0.000	0.000
315	A	410	LEU	0	-0.052	-0.016	23.364	0.006	0.006	0.000	0.000	0.000	0.000
316	A	411	MET	0	-0.079	-0.016	23.721	0.010	0.010	0.000	0.000	0.000	0.000
317	A	412	GLY	0	0.044	0.017	23.839	0.013	0.013	0.000	0.000	0.000	0.000
318	A	413	PHE	0	-0.026	-0.016	18.493	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	414	GLU	-1	-0.804	-0.888	16.927	-0.464	-0.464	0.000	0.000	0.000	0.000
320	A	415	ALA	0	0.069	0.044	19.191	0.039	0.039	0.000	0.000	0.000	0.000
321	A	416	PRO	0	0.040	-0.011	21.159	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	417	GLY	0	-0.002	0.018	22.357	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	418	GLU	-1	-0.894	-0.932	17.325	-0.546	-0.546	0.000	0.000	0.000	0.000
324	A	419	ALA	0	-0.015	-0.018	15.510	0.069	0.069	0.000	0.000	0.000	0.000
325	A	420	LYS	1	0.865	0.925	12.699	0.578	0.578	0.000	0.000	0.000	0.000
326	A	421	PHE	0	-0.014	0.008	12.163	-0.044	-0.044	0.000	0.000	0.000	0.000
327	A	422	ARG	1	0.925	0.977	6.427	1.294	1.294	0.000	0.000	0.000	0.000
328	A	423	ILE	0	0.031	0.016	11.765	0.111	0.111	0.000	0.000	0.000	0.000
329	A	424	PRO	0	-0.033	0.000	11.009	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	425	VAL	0	-0.039	-0.013	12.971	0.057	0.057	0.000	0.000	0.000	0.000
331	A	426	SER	0	0.034	0.012	16.644	-0.043	-0.043	0.000	0.000	0.000	0.000
332	A	427	ASP	-1	-0.726	-0.872	19.692	-0.047	-0.047	0.000	0.000	0.000	0.000
333	A	428	THR	0	-0.014	-0.014	21.884	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	429	GLN	0	-0.042	-0.019	19.590	0.015	0.015	0.000	0.000	0.000	0.000
335	A	430	ALA	0	0.051	0.026	19.289	0.005	0.005	0.000	0.000	0.000	0.000
336	A	431	TYR	0	-0.006	-0.030	20.869	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	432	ARG	1	0.913	0.961	24.480	-0.074	-0.074	0.000	0.000	0.000	0.000
338	A	433	GLN	0	0.052	0.037	18.703	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	434	PHE	0	0.020	0.022	18.401	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	435	GLY	0	0.008	0.000	23.820	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	436	ASN	0	-0.068	-0.051	25.687	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	437	SER	0	-0.021	0.002	23.423	0.009	0.009	0.000	0.000	0.000	0.000
343	A	438	VAL	0	0.008	0.016	25.599	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	439	VAL	0	-0.021	-0.015	25.679	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	440	VAL	0	0.059	0.020	21.839	0.004	0.004	0.000	0.000	0.000	0.000
346	A	441	PRO	0	-0.013	-0.009	25.179	0.004	0.004	0.000	0.000	0.000	0.000
347	A	442	VAL	0	0.020	0.024	27.215	0.001	0.001	0.000	0.000	0.000	0.000
348	A	443	PHE	0	0.058	0.004	26.959	0.005	0.005	0.000	0.000	0.000	0.000
349	A	444	ALA	0	0.024	0.016	25.140	0.004	0.004	0.000	0.000	0.000	0.000
350	A	445	ALA	0	-0.034	-0.004	26.849	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	446	VAL	0	0.006	0.003	30.528	0.003	0.003	0.000	0.000	0.000	0.000
352	A	447	ALA	0	0.015	0.011	27.375	0.005	0.005	0.000	0.000	0.000	0.000
353	A	448	LYS	1	0.996	0.981	28.878	0.090	0.090	0.000	0.000	0.000	0.000
354	A	449	LEU	0	-0.029	-0.006	30.622	0.001	0.001	0.000	0.000	0.000	0.000
355	A	450	LEU	0	-0.001	-0.001	31.651	0.005	0.005	0.000	0.000	0.000	0.000
356	A	451	GLU	-1	-0.923	-0.956	28.337	-0.067	-0.067	0.000	0.000	0.000	0.000
357	A	452	PRO	0	-0.037	-0.019	31.318	0.004	0.004	0.000	0.000	0.000	0.000
358	A	453	LYS	1	0.958	0.986	34.507	0.018	0.018	0.000	0.000	0.000	0.000
359	A	454	ILE	0	0.024	0.014	29.239	0.006	0.006	0.000	0.000	0.000	0.000
360	A	455	LYS	1	0.952	0.974	29.940	0.058	0.058	0.000	0.000	0.000	0.000
361	A	456	GLN	0	0.004	0.007	32.953	0.005	0.005	0.000	0.000	0.000	0.000
362	A	457	ALA	0	0.004	0.003	34.048	0.004	0.004	0.000	0.000	0.000	0.000
363	A	458	VAL	0	-0.049	-0.021	29.925	0.006	0.006	0.000	0.000	0.000	0.000
364	A	459	ALA	0	0.000	-0.013	33.000	0.003	0.003	0.000	0.000	0.000	0.000
365	A	460	LEU	0	-0.010	-0.013	35.552	0.002	0.002	0.000	0.000	0.000	0.000
366	A	461	ARG	1	0.846	0.912	29.056	-0.053	-0.053	0.000	0.000	0.000	0.000
367	A	462	GLN	0	-0.081	-0.034	30.386	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	463	GLU	-1	-1.008	-0.982	35.529	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:73:THR)