FMO DATABASE

FMODB ID: JL3N9

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	OptHSide
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	-6194968.180788
FMO2-HF: Nuclear repulsion	6047669.723357
FMO2-HF: Total energy	-147298.457431
FMO2-MP2: Total energy	-147730.09566

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.
-9.236	-3.346	2.93	-3.667	-5.153	0.028

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 : 0.057 / q_NPA : 0.024

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	0.015	0.006	2.560	-7.568	-1.807	2.927	-3.601	-5.086	0.028
4	A	76	PRO	0	-0.073	-0.018	4.118	-2.568	-2.439	0.003	-0.066	-0.067	0.000
5	A	77	LYS	1	0.953	0.973	6.794	0.995	0.995	0.000	0.000	0.000	0.000
6	A	78	PRO	0	0.021	0.025	8.188	0.081	0.081	0.000	0.000	0.000	0.000
7	A	79	PRO	0	0.026	0.010	11.591	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	80	GLU	-1	-0.946	-0.985	14.488	-0.379	-0.379	0.000	0.000	0.000	0.000
9	A	81	HIS	0	-0.025	-0.014	16.139	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	82	HIS	0	0.003	0.045	14.125	0.039	0.039	0.000	0.000	0.000	0.000
11	A	83	PRO	0	-0.049	-0.029	16.813	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	84	HIS	0	0.014	-0.002	18.351	0.036	0.036	0.000	0.000	0.000	0.000
13	A	85	TYR	0	-0.021	-0.030	15.959	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	86	ALA	0	-0.015	0.001	22.574	0.005	0.005	0.000	0.000	0.000	0.000
15	A	87	PHE	0	0.005	0.002	24.937	0.008	0.008	0.000	0.000	0.000	0.000
16	A	88	ARG	1	0.814	0.896	24.274	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	89	PHE	0	-0.026	-0.012	20.901	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	90	ILE	0	0.021	0.013	23.812	0.013	0.013	0.000	0.000	0.000	0.000
19	A	91	ASP	-1	-0.789	-0.895	20.993	0.086	0.086	0.000	0.000	0.000	0.000
20	A	92	LEU	0	0.021	-0.007	23.861	0.019	0.019	0.000	0.000	0.000	0.000
21	A	93	PHE	0	-0.001	-0.018	26.068	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	94	ALA	0	0.030	0.033	21.493	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	95	GLY	0	0.023	0.010	22.564	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	96	ILE	0	-0.112	-0.068	18.414	0.028	0.028	0.000	0.000	0.000	0.000
25	A	97	GLY	0	0.031	0.002	18.555	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	98	GLY	0	-0.055	-0.019	19.918	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	99	ILE	0	0.058	0.013	22.852	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	100	ARG	1	0.833	0.888	15.418	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	101	ARG	1	0.877	0.930	15.390	0.062	0.062	0.000	0.000	0.000	0.000
30	A	102	GLY	0	0.024	0.020	20.957	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	103	PHE	0	0.049	0.026	23.861	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	104	GLU	-1	-0.810	-0.893	17.192	0.008	0.008	0.000	0.000	0.000	0.000
33	A	105	SER	0	-0.119	-0.056	20.750	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	106	ILE	0	-0.001	0.006	22.095	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	107	GLY	0	0.032	0.013	21.595	0.006	0.006	0.000	0.000	0.000	0.000
36	A	108	GLY	0	-0.024	-0.002	22.616	0.007	0.007	0.000	0.000	0.000	0.000
37	A	109	GLN	0	-0.012	-0.022	18.862	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	110	CYS	0	-0.057	-0.017	18.647	0.009	0.009	0.000	0.000	0.000	0.000
39	A	111	VAL	0	0.025	0.013	19.337	0.016	0.016	0.000	0.000	0.000	0.000
40	A	112	PHE	0	0.023	-0.003	21.584	0.014	0.014	0.000	0.000	0.000	0.000
41	A	113	THR	0	-0.011	0.002	19.197	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	114	SER	0	-0.031	-0.010	21.593	0.016	0.016	0.000	0.000	0.000	0.000
43	A	115	GLU	-1	-0.839	-0.923	21.294	0.121	0.121	0.000	0.000	0.000	0.000
44	A	116	TRP	0	0.060	0.047	22.909	0.019	0.019	0.000	0.000	0.000	0.000
45	A	117	ASN	0	-0.080	-0.036	22.360	0.026	0.026	0.000	0.000	0.000	0.000
46	A	118	LYS	1	0.942	0.924	19.777	-0.214	-0.214	0.000	0.000	0.000	0.000
47	A	119	HIS	0	-0.039	-0.018	18.125	0.059	0.059	0.000	0.000	0.000	0.000
48	A	120	ALA	0	0.015	0.006	17.525	0.016	0.016	0.000	0.000	0.000	0.000
49	A	121	VAL	0	0.093	0.044	16.409	0.021	0.021	0.000	0.000	0.000	0.000
50	A	122	ARG	1	0.850	0.931	12.739	-0.284	-0.284	0.000	0.000	0.000	0.000
51	A	123	THR	0	-0.006	-0.037	12.800	0.095	0.095	0.000	0.000	0.000	0.000
52	A	124	TYR	0	-0.024	-0.009	13.715	0.015	0.015	0.000	0.000	0.000	0.000
53	A	125	LYS	1	0.954	0.978	11.246	-0.524	-0.524	0.000	0.000	0.000	0.000
54	A	126	ALA	0	-0.040	-0.004	9.010	0.155	0.155	0.000	0.000	0.000	0.000
55	A	127	ASN	0	-0.094	-0.076	9.553	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	128	HIS	0	0.009	0.024	12.021	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	129	TYR	0	-0.041	-0.022	9.177	0.128	0.128	0.000	0.000	0.000	0.000
58	A	130	CYS	0	-0.057	-0.025	11.256	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	131	ASP	-1	-0.806	-0.885	12.358	0.285	0.285	0.000	0.000	0.000	0.000
60	A	132	PRO	0	0.022	0.000	12.489	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	133	ALA	0	-0.006	0.009	15.496	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	134	THR	0	-0.080	-0.041	17.110	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	135	HIS	0	0.011	-0.016	16.570	0.014	0.014	0.000	0.000	0.000	0.000
64	A	136	HIS	0	-0.036	-0.018	18.119	0.042	0.042	0.000	0.000	0.000	0.000
65	A	137	PHE	0	-0.012	-0.022	14.802	0.000	0.000	0.000	0.000	0.000	0.000
66	A	138	ASN	0	0.010	0.003	20.097	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	139	GLU	-1	-0.840	-0.905	21.858	0.244	0.244	0.000	0.000	0.000	0.000
68	A	140	ASP	-1	-0.777	-0.862	24.292	0.099	0.099	0.000	0.000	0.000	0.000
69	A	141	ILE	0	0.052	0.034	27.886	0.001	0.001	0.000	0.000	0.000	0.000
70	A	142	ARG	1	0.883	0.911	29.537	-0.097	-0.097	0.000	0.000	0.000	0.000
71	A	143	ASP	-1	-0.924	-0.950	29.374	0.118	0.118	0.000	0.000	0.000	0.000
72	A	144	ILE	0	-0.034	-0.014	26.584	0.001	0.001	0.000	0.000	0.000	0.000
73	A	145	THR	0	-0.032	-0.054	31.184	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	146	LEU	0	0.009	0.004	34.333	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	147	SER	0	-0.065	-0.052	36.001	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	148	HIS	0	-0.085	-0.030	33.830	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	149	GLN	0	-0.008	-0.004	38.403	0.003	0.003	0.000	0.000	0.000	0.000
78	A	150	GLU	-1	-0.890	-0.943	40.569	0.054	0.054	0.000	0.000	0.000	0.000
79	A	151	GLY	0	-0.053	-0.037	43.919	0.002	0.002	0.000	0.000	0.000	0.000
80	A	152	VAL	0	-0.026	0.004	39.637	0.000	0.000	0.000	0.000	0.000	0.000
81	A	153	SER	0	-0.021	-0.013	43.064	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	154	ASP	-1	-0.791	-0.915	42.295	0.046	0.046	0.000	0.000	0.000	0.000
83	A	155	GLU	-1	-0.879	-0.926	41.201	0.043	0.043	0.000	0.000	0.000	0.000
84	A	156	ALA	0	0.002	0.006	40.596	0.002	0.002	0.000	0.000	0.000	0.000
85	A	157	ALA	0	0.011	0.012	37.979	0.005	0.005	0.000	0.000	0.000	0.000
86	A	158	ALA	0	-0.011	0.001	36.478	0.005	0.005	0.000	0.000	0.000	0.000
87	A	159	GLU	-1	-0.837	-0.921	35.916	0.057	0.057	0.000	0.000	0.000	0.000
88	A	160	HIS	0	-0.016	-0.002	32.397	0.008	0.008	0.000	0.000	0.000	0.000
89	A	161	ILE	0	-0.027	-0.018	31.722	0.008	0.008	0.000	0.000	0.000	0.000
90	A	162	ARG	1	0.748	0.859	30.939	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	163	GLN	0	-0.027	-0.010	30.613	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	164	HIS	0	-0.060	-0.020	27.172	0.018	0.018	0.000	0.000	0.000	0.000
93	A	165	ILE	0	-0.005	0.008	26.046	0.011	0.011	0.000	0.000	0.000	0.000
94	A	166	PRO	0	0.041	0.033	24.380	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	167	GLU	-1	-0.777	-0.874	27.719	0.047	0.047	0.000	0.000	0.000	0.000
96	A	168	HIS	0	-0.064	-0.048	27.262	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	169	ASP	-1	-0.740	-0.831	28.694	0.004	0.004	0.000	0.000	0.000	0.000
98	A	170	VAL	0	-0.029	-0.021	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	171	LEU	0	0.015	0.017	28.185	0.007	0.007	0.000	0.000	0.000	0.000
100	A	172	LEU	0	-0.014	-0.002	24.785	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	173	ALA	0	0.033	0.022	27.741	0.011	0.011	0.000	0.000	0.000	0.000
102	A	174	GLY	0	0.028	0.027	28.484	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	175	PHE	0	-0.013	-0.005	29.987	0.007	0.007	0.000	0.000	0.000	0.000
104	A	176	PRO	0	0.006	0.005	31.982	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	177	CYS	0	-0.038	-0.027	34.171	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	178	GLN	0	0.016	0.003	36.973	0.003	0.003	0.000	0.000	0.000	0.000
107	A	179	PRO	0	0.020	0.017	40.038	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	180	PHE	0	0.035	0.025	40.917	0.002	0.002	0.000	0.000	0.000	0.000
109	A	181	SER	0	-0.080	-0.059	45.039	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	182	LEU	0	0.001	0.003	44.981	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	183	ALA	0	-0.073	-0.007	47.815	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	198	ALA	0	0.044	0.014	43.567	0.000	0.000	0.000	0.000	0.000	0.000
113	A	199	CYS	0	0.055	0.004	44.461	0.001	0.001	0.000	0.000	0.000	0.000
114	A	200	ASP	-1	-0.841	-0.903	46.544	0.027	0.027	0.000	0.000	0.000	0.000
115	A	201	THR	0	-0.036	-0.027	41.637	0.001	0.001	0.000	0.000	0.000	0.000
116	A	202	GLN	0	0.026	0.023	41.765	0.002	0.002	0.000	0.000	0.000	0.000
117	A	203	GLY	0	0.017	0.004	41.062	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	204	THR	0	-0.091	-0.049	38.388	0.001	0.001	0.000	0.000	0.000	0.000
119	A	205	LEU	0	0.048	0.007	31.820	0.000	0.000	0.000	0.000	0.000	0.000
120	A	206	PHE	0	-0.014	0.003	34.876	0.001	0.001	0.000	0.000	0.000	0.000
121	A	207	PHE	0	0.044	0.024	36.956	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	208	ASP	-1	-0.775	-0.851	33.252	0.073	0.073	0.000	0.000	0.000	0.000
123	A	209	VAL	0	-0.034	-0.027	32.045	0.001	0.001	0.000	0.000	0.000	0.000
124	A	210	VAL	0	0.023	0.008	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	211	ARG	1	0.878	0.932	36.625	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	212	ILE	0	0.004	-0.002	30.310	0.000	0.000	0.000	0.000	0.000	0.000
127	A	213	ILE	0	-0.062	-0.032	34.100	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	214	ASP	-1	-0.909	-0.962	35.683	0.031	0.031	0.000	0.000	0.000	0.000
129	A	215	ALA	0	-0.023	0.005	34.928	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	216	ARG	1	0.845	0.896	30.481	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	217	ARG	1	0.867	0.968	34.505	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	218	PRO	0	0.034	0.048	32.048	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	219	ALA	0	0.057	0.024	34.018	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	220	MET	0	-0.033	-0.008	33.356	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	221	PHE	0	0.016	0.020	32.379	0.005	0.005	0.000	0.000	0.000	0.000
136	A	222	VAL	0	-0.016	-0.012	30.627	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	223	LEU	0	-0.007	0.000	31.328	0.006	0.006	0.000	0.000	0.000	0.000
138	A	224	GLU	-1	-0.810	-0.853	30.665	0.015	0.015	0.000	0.000	0.000	0.000
139	A	225	ASN	0	0.049	0.023	32.998	0.004	0.004	0.000	0.000	0.000	0.000
140	A	226	VAL	0	-0.035	-0.033	35.248	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	227	LYS	1	0.901	0.937	37.259	0.000	0.000	0.000	0.000	0.000	0.000
142	A	228	ASN	0	-0.028	-0.015	39.473	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	229	LEU	0	0.040	0.028	39.140	0.001	0.001	0.000	0.000	0.000	0.000
144	A	230	LYS	1	0.843	0.906	42.066	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	231	SER	0	-0.004	-0.001	45.401	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	232	HIS	0	0.002	0.020	42.473	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	233	ASP	-1	-0.833	-0.921	45.566	0.024	0.024	0.000	0.000	0.000	0.000
148	A	234	LYS	1	0.850	0.909	47.965	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	235	GLY	0	0.074	0.054	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	236	LYS	1	0.818	0.925	48.000	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	237	THR	0	0.013	-0.029	42.255	0.000	0.000	0.000	0.000	0.000	0.000
152	A	238	PHE	0	0.034	0.023	42.726	0.001	0.001	0.000	0.000	0.000	0.000
153	A	239	ARG	1	1.022	1.013	44.824	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	240	ILE	0	0.004	0.007	44.668	0.000	0.000	0.000	0.000	0.000	0.000
155	A	241	ILE	0	-0.011	0.007	39.975	0.001	0.001	0.000	0.000	0.000	0.000
156	A	242	MET	0	-0.002	-0.006	42.899	0.000	0.000	0.000	0.000	0.000	0.000
157	A	243	GLN	0	-0.052	-0.020	44.664	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	244	THR	0	-0.013	-0.023	42.190	0.001	0.001	0.000	0.000	0.000	0.000
159	A	245	LEU	0	-0.050	-0.032	38.601	0.001	0.001	0.000	0.000	0.000	0.000
160	A	246	ASP	-1	-0.821	-0.901	42.379	0.010	0.010	0.000	0.000	0.000	0.000
161	A	247	GLU	-1	-0.887	-0.945	45.559	0.020	0.020	0.000	0.000	0.000	0.000
162	A	248	LEU	0	-0.041	-0.001	39.402	0.001	0.001	0.000	0.000	0.000	0.000
163	A	249	GLY	0	-0.042	-0.011	42.805	0.000	0.000	0.000	0.000	0.000	0.000
164	A	250	TYR	0	-0.081	-0.074	36.848	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	251	ASP	-1	-0.813	-0.876	42.251	0.003	0.003	0.000	0.000	0.000	0.000
166	A	252	VAL	0	-0.017	-0.030	39.922	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	253	ALA	0	-0.039	-0.026	39.783	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	254	ASP	-1	-0.769	-0.863	41.638	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	255	ALA	0	0.013	0.015	44.529	0.001	0.001	0.000	0.000	0.000	0.000
170	A	256	GLU	-1	-0.910	-0.953	45.604	0.003	0.003	0.000	0.000	0.000	0.000
171	A	257	ASP	-1	-0.872	-0.902	46.821	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	258	ASN	0	-0.030	-0.039	46.489	0.001	0.001	0.000	0.000	0.000	0.000
173	A	259	GLY	0	0.054	0.033	48.313	0.001	0.001	0.000	0.000	0.000	0.000
174	A	260	PRO	0	-0.057	-0.051	48.339	0.001	0.001	0.000	0.000	0.000	0.000
175	A	261	ASP	-1	-0.867	-0.929	47.122	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	262	ASP	-1	-0.774	-0.838	43.905	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	263	PRO	0	0.061	0.042	42.301	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	264	LYS	1	0.806	0.876	39.863	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	265	ILE	0	-0.108	-0.049	38.642	0.002	0.002	0.000	0.000	0.000	0.000
180	A	266	ILE	0	0.047	0.021	35.041	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	267	ASP	-1	-0.773	-0.895	36.111	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	268	GLY	0	0.030	0.004	32.581	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	269	LYS	1	0.882	0.935	33.028	0.014	0.014	0.000	0.000	0.000	0.000
184	A	270	HIS	0	-0.003	0.010	35.381	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	271	PHE	0	0.023	0.015	30.344	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	272	LEU	0	-0.012	-0.014	26.718	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	273	PRO	0	0.003	0.028	30.381	0.008	0.008	0.000	0.000	0.000	0.000
188	A	274	GLN	0	0.013	-0.009	29.017	0.011	0.011	0.000	0.000	0.000	0.000
189	A	275	HIS	0	0.025	-0.005	33.533	0.001	0.001	0.000	0.000	0.000	0.000
190	A	276	ARG	1	0.738	0.858	29.265	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	277	GLU	-1	-0.809	-0.882	34.813	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	278	ARG	1	0.768	0.837	32.250	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	279	ILE	0	0.002	0.022	36.046	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	280	VAL	0	-0.016	-0.015	33.591	0.004	0.004	0.000	0.000	0.000	0.000
195	A	281	LEU	0	-0.011	-0.006	35.699	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	282	VAL	0	0.036	0.022	34.650	0.003	0.003	0.000	0.000	0.000	0.000
197	A	283	GLY	0	0.032	0.030	36.281	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	284	PHE	0	-0.005	-0.020	36.818	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	285	ARG	1	0.827	0.874	37.504	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	286	ARG	1	0.834	0.887	40.328	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	287	ASP	-1	-0.855	-0.901	42.332	0.008	0.008	0.000	0.000	0.000	0.000
202	A	288	LEU	0	-0.026	-0.004	38.020	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	289	ASN	0	-0.078	-0.037	42.233	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	290	LEU	0	0.033	0.018	37.463	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	291	LYS	1	0.880	0.954	41.013	0.006	0.006	0.000	0.000	0.000	0.000
206	A	292	ALA	0	0.033	-0.001	42.031	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	293	ASP	-1	-0.909	-0.956	44.271	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	294	PHE	0	-0.073	-0.033	36.049	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	295	THR	0	0.007	-0.034	41.174	0.003	0.003	0.000	0.000	0.000	0.000
210	A	296	LEU	0	-0.001	-0.018	36.690	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	297	ARG	1	0.801	0.865	39.711	0.012	0.012	0.000	0.000	0.000	0.000
212	A	298	ASP	-1	-0.847	-0.913	39.506	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	299	ILE	0	-0.067	-0.037	33.663	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	300	SER	0	-0.032	-0.033	36.536	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	301	GLU	-1	-0.901	-0.937	38.088	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	302	CYS	0	-0.132	-0.065	32.649	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	303	PHE	0	-0.039	-0.012	32.980	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	304	PRO	0	-0.024	0.000	31.665	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	305	ALA	0	0.011	-0.001	33.732	0.004	0.004	0.000	0.000	0.000	0.000
220	A	306	GLN	0	-0.019	-0.015	34.759	0.005	0.005	0.000	0.000	0.000	0.000
221	A	307	ARG	1	0.861	0.945	32.702	0.044	0.044	0.000	0.000	0.000	0.000
222	A	308	VAL	0	0.013	0.014	28.237	0.000	0.000	0.000	0.000	0.000	0.000
223	A	309	THR	0	0.017	-0.023	31.458	0.008	0.008	0.000	0.000	0.000	0.000
224	A	310	LEU	0	0.050	-0.003	30.483	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	311	ALA	0	0.027	0.012	30.324	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	312	GLN	0	0.035	0.041	28.900	0.000	0.000	0.000	0.000	0.000	0.000
227	A	313	LEU	0	-0.031	-0.012	25.911	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	314	LEU	0	-0.061	-0.022	25.686	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	315	ASP	-1	-0.824	-0.894	22.200	-0.155	-0.155	0.000	0.000	0.000	0.000
230	A	316	PRO	0	-0.022	-0.010	24.359	0.012	0.012	0.000	0.000	0.000	0.000
231	A	317	MET	0	-0.007	0.005	24.712	0.012	0.012	0.000	0.000	0.000	0.000
232	A	318	VAL	0	-0.020	-0.005	24.983	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	319	GLU	-1	-0.805	-0.897	22.471	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	320	ALA	0	0.066	0.012	26.319	0.004	0.004	0.000	0.000	0.000	0.000
235	A	321	LYS	1	0.822	0.907	21.888	0.007	0.007	0.000	0.000	0.000	0.000
236	A	322	TYR	0	-0.059	-0.061	22.711	0.002	0.002	0.000	0.000	0.000	0.000
237	A	323	ILE	0	-0.023	0.000	29.014	0.000	0.000	0.000	0.000	0.000	0.000
238	A	324	LEU	0	-0.010	0.014	32.752	0.005	0.005	0.000	0.000	0.000	0.000
239	A	325	THR	0	0.032	0.016	34.479	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	326	PRO	0	0.058	0.017	36.656	0.000	0.000	0.000	0.000	0.000	0.000
241	A	327	VAL	0	0.006	-0.003	39.779	0.000	0.000	0.000	0.000	0.000	0.000
242	A	328	LEU	0	0.022	0.016	35.168	0.000	0.000	0.000	0.000	0.000	0.000
243	A	329	TRP	0	-0.003	0.008	39.143	0.000	0.000	0.000	0.000	0.000	0.000
244	A	330	LYS	1	0.848	0.907	40.361	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	331	TYR	0	-0.009	-0.002	40.367	0.000	0.000	0.000	0.000	0.000	0.000
246	A	332	LEU	0	-0.015	-0.020	37.377	0.000	0.000	0.000	0.000	0.000	0.000
247	A	333	TYR	0	-0.028	-0.024	42.118	0.000	0.000	0.000	0.000	0.000	0.000
248	A	334	ARG	1	0.970	0.965	44.723	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	335	TYR	0	-0.055	-0.019	44.249	0.000	0.000	0.000	0.000	0.000	0.000
250	A	336	ALA	0	0.002	0.002	44.646	0.000	0.000	0.000	0.000	0.000	0.000
251	A	337	LYS	1	0.797	0.900	46.618	0.004	0.004	0.000	0.000	0.000	0.000
252	A	338	LYS	1	0.910	0.976	49.643	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	348	TYR	0	0.002	-0.007	39.161	0.000	0.000	0.000	0.000	0.000	0.000
254	A	349	GLY	0	-0.028	-0.021	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	350	MET	0	-0.037	0.000	37.529	0.000	0.000	0.000	0.000	0.000	0.000
256	A	351	VAL	0	-0.008	-0.015	35.337	0.000	0.000	0.000	0.000	0.000	0.000
257	A	352	TYR	0	0.046	0.024	37.180	0.000	0.000	0.000	0.000	0.000	0.000
258	A	353	PRO	0	0.033	0.002	33.818	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	354	ASN	0	0.015	0.007	35.987	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	355	ASN	0	-0.005	0.013	38.401	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	356	PRO	0	0.051	0.019	37.088	0.000	0.000	0.000	0.000	0.000	0.000
262	A	357	GLN	0	-0.002	-0.008	37.322	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	358	SER	0	-0.096	-0.026	36.448	0.003	0.003	0.000	0.000	0.000	0.000
264	A	359	VAL	0	0.000	-0.003	36.091	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	360	THR	0	-0.002	0.001	32.300	0.003	0.003	0.000	0.000	0.000	0.000
266	A	361	ARG	1	0.915	0.962	35.414	0.008	0.008	0.000	0.000	0.000	0.000
267	A	362	THR	0	-0.007	-0.017	33.042	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	363	LEU	0	0.003	0.013	26.530	0.003	0.003	0.000	0.000	0.000	0.000
269	A	364	SER	0	-0.027	-0.026	30.431	0.005	0.005	0.000	0.000	0.000	0.000
270	A	365	ALA	0	0.070	0.038	29.510	0.002	0.002	0.000	0.000	0.000	0.000
271	A	366	ARG	1	0.792	0.852	30.148	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	367	TYR	0	-0.016	0.016	28.244	0.001	0.001	0.000	0.000	0.000	0.000
273	A	368	TYR	0	0.023	-0.016	27.710	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	369	LYS	1	0.868	0.947	29.101	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	370	ASP	-1	-0.811	-0.913	32.461	0.015	0.015	0.000	0.000	0.000	0.000
276	A	371	GLY	0	0.036	0.022	31.727	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	372	ALA	0	-0.017	-0.011	32.441	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	373	GLU	-1	-0.822	-0.904	33.776	0.010	0.010	0.000	0.000	0.000	0.000
279	A	374	ILE	0	-0.005	-0.006	31.104	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	375	LEU	0	-0.006	0.030	32.907	0.001	0.001	0.000	0.000	0.000	0.000
281	A	376	ILE	0	-0.011	-0.009	31.215	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	377	ASP	-1	-0.768	-0.917	34.507	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	378	ARG	1	0.754	0.873	33.506	0.028	0.028	0.000	0.000	0.000	0.000
284	A	379	GLY	0	0.040	0.024	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	380	TRP	0	-0.048	-0.012	41.043	0.002	0.002	0.000	0.000	0.000	0.000
286	A	381	ASP	-1	-0.784	-0.871	43.067	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	382	MET	0	-0.028	-0.037	46.217	0.002	0.002	0.000	0.000	0.000	0.000
288	A	383	ALA	0	-0.003	0.012	48.255	0.002	0.002	0.000	0.000	0.000	0.000
289	A	384	THR	0	0.028	-0.024	49.092	0.002	0.002	0.000	0.000	0.000	0.000
290	A	385	GLY	0	-0.034	-0.008	48.088	0.001	0.001	0.000	0.000	0.000	0.000
291	A	386	GLU	-1	-0.837	-0.902	48.926	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	387	LYS	1	0.787	0.914	51.976	0.012	0.012	0.000	0.000	0.000	0.000
293	A	388	ASP	-1	-0.883	-0.973	51.678	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	389	PHE	0	0.032	0.022	43.938	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	390	ASP	-1	-0.833	-0.893	46.745	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	391	ASP	-1	-0.781	-0.871	47.788	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	392	PRO	0	0.025	-0.003	46.115	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	393	LEU	0	0.056	0.039	44.095	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	394	ASN	0	0.081	0.040	43.806	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	395	GLN	0	-0.034	-0.012	42.463	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	396	GLN	0	-0.052	-0.022	40.081	0.002	0.002	0.000	0.000	0.000	0.000
302	A	397	HIS	0	-0.068	-0.051	38.897	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	398	ARG	1	0.818	0.906	36.836	0.010	0.010	0.000	0.000	0.000	0.000
304	A	399	PRO	0	0.076	0.047	36.547	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	400	ARG	1	0.762	0.838	28.169	0.058	0.058	0.000	0.000	0.000	0.000
306	A	401	ARG	1	0.890	0.961	27.203	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	402	LEU	0	0.073	0.042	27.104	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	403	THR	0	0.036	0.019	23.168	0.011	0.011	0.000	0.000	0.000	0.000
309	A	404	PRO	0	0.022	0.001	19.823	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	405	ARG	1	0.851	0.920	14.820	0.173	0.173	0.000	0.000	0.000	0.000
311	A	406	GLU	-1	-0.682	-0.804	20.514	-0.071	-0.071	0.000	0.000	0.000	0.000
312	A	407	CYS	0	-0.061	-0.034	23.264	0.005	0.005	0.000	0.000	0.000	0.000
313	A	408	ALA	0	-0.008	0.008	19.445	0.004	0.004	0.000	0.000	0.000	0.000
314	A	409	ARG	1	0.756	0.851	20.353	0.155	0.155	0.000	0.000	0.000	0.000
315	A	410	LEU	0	-0.050	-0.010	23.526	0.001	0.001	0.000	0.000	0.000	0.000
316	A	411	MET	0	-0.059	-0.004	23.861	0.004	0.004	0.000	0.000	0.000	0.000
317	A	412	GLY	0	0.036	0.014	24.024	0.007	0.007	0.000	0.000	0.000	0.000
318	A	413	PHE	0	-0.044	-0.020	18.686	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	414	GLU	-1	-0.781	-0.877	16.853	-0.277	-0.277	0.000	0.000	0.000	0.000
320	A	415	ALA	0	0.063	0.039	19.361	0.025	0.025	0.000	0.000	0.000	0.000
321	A	416	PRO	0	0.046	-0.005	21.231	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	417	GLY	0	-0.006	0.012	22.364	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	418	GLU	-1	-0.843	-0.887	17.199	-0.410	-0.410	0.000	0.000	0.000	0.000
324	A	419	ALA	0	-0.023	-0.029	15.649	0.051	0.051	0.000	0.000	0.000	0.000
325	A	420	LYS	1	0.825	0.888	12.573	0.404	0.404	0.000	0.000	0.000	0.000
326	A	421	PHE	0	-0.014	0.006	12.163	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	422	ARG	1	0.931	0.961	7.032	0.514	0.514	0.000	0.000	0.000	0.000
328	A	423	ILE	0	0.029	0.011	11.927	0.071	0.071	0.000	0.000	0.000	0.000
329	A	424	PRO	0	-0.028	0.002	11.112	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	425	VAL	0	-0.044	-0.017	13.077	0.035	0.035	0.000	0.000	0.000	0.000
331	A	426	SER	0	0.054	0.020	16.743	-0.029	-0.029	0.000	0.000	0.000	0.000
332	A	427	ASP	-1	-0.745	-0.865	19.756	0.023	0.023	0.000	0.000	0.000	0.000
333	A	428	THR	0	-0.006	-0.014	21.961	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	429	GLN	0	-0.033	-0.009	19.736	0.010	0.010	0.000	0.000	0.000	0.000
335	A	430	ALA	0	0.048	0.025	19.436	0.002	0.002	0.000	0.000	0.000	0.000
336	A	431	TYR	0	-0.018	-0.035	21.012	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	432	ARG	1	0.920	0.969	24.640	-0.080	-0.080	0.000	0.000	0.000	0.000
338	A	433	GLN	0	0.073	0.065	18.451	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	434	PHE	0	0.017	0.010	18.691	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	435	GLY	0	0.023	0.009	24.018	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	436	ASN	0	-0.133	-0.094	26.045	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	437	SER	0	-0.003	0.021	23.498	0.006	0.006	0.000	0.000	0.000	0.000
343	A	438	VAL	0	0.022	0.027	25.840	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	439	VAL	0	-0.024	-0.018	25.930	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	440	VAL	0	0.051	0.017	21.987	0.001	0.001	0.000	0.000	0.000	0.000
346	A	441	PRO	0	-0.006	-0.007	25.279	0.000	0.000	0.000	0.000	0.000	0.000
347	A	442	VAL	0	0.014	0.023	27.426	0.000	0.000	0.000	0.000	0.000	0.000
348	A	443	PHE	0	0.062	0.007	26.925	0.002	0.002	0.000	0.000	0.000	0.000
349	A	444	ALA	0	0.019	0.010	25.329	0.000	0.000	0.000	0.000	0.000	0.000
350	A	445	ALA	0	-0.031	0.000	27.014	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	446	VAL	0	0.021	0.005	30.708	0.001	0.001	0.000	0.000	0.000	0.000
352	A	447	ALA	0	0.012	0.011	27.470	0.002	0.002	0.000	0.000	0.000	0.000
353	A	448	LYS	1	0.967	0.971	28.804	0.071	0.071	0.000	0.000	0.000	0.000
354	A	449	LEU	0	-0.017	0.002	30.777	0.000	0.000	0.000	0.000	0.000	0.000
355	A	450	LEU	0	-0.007	-0.006	31.692	0.003	0.003	0.000	0.000	0.000	0.000
356	A	451	GLU	-1	-0.876	-0.924	29.034	-0.072	-0.072	0.000	0.000	0.000	0.000
357	A	452	PRO	0	-0.024	-0.011	31.410	0.001	0.001	0.000	0.000	0.000	0.000
358	A	453	LYS	1	0.981	0.997	34.596	0.023	0.023	0.000	0.000	0.000	0.000
359	A	454	ILE	0	0.000	0.003	29.331	0.003	0.003	0.000	0.000	0.000	0.000
360	A	455	LYS	1	0.887	0.936	29.646	0.067	0.067	0.000	0.000	0.000	0.000
361	A	456	GLN	0	0.001	0.006	32.978	0.001	0.001	0.000	0.000	0.000	0.000
362	A	457	ALA	0	0.013	0.006	34.005	0.002	0.002	0.000	0.000	0.000	0.000
363	A	458	VAL	0	-0.055	-0.033	29.707	0.004	0.004	0.000	0.000	0.000	0.000
364	A	459	ALA	0	0.003	-0.005	32.946	0.002	0.002	0.000	0.000	0.000	0.000
365	A	460	LEU	0	-0.009	-0.011	35.512	0.002	0.002	0.000	0.000	0.000	0.000
366	A	461	ARG	1	0.834	0.893	29.071	0.000	0.000	0.000	0.000	0.000	0.000
367	A	462	GLN	0	-0.066	-0.022	30.508	0.000	0.000	0.000	0.000	0.000	0.000
368	A	463	GLU	-1	-1.043	-1.007	35.413	0.000	0.000	0.000	0.000	0.000	0.000

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