FMO DATABASE

FMODB ID: 39QLL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6214741.939946
FMO2-HF: Nuclear repulsion	6067442.78284
FMO2-HF: Total energy	-147299.157106
FMO2-MP2: Total energy	-147730.942564

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.
-8.839	-2.805	1.994	-3.494	-4.534	0.025

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 : 0.065 / q_NPA : 0.030

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	0.046	0.030	2.624	-7.453	-1.526	1.993	-3.446	-4.474	0.025
4	A	76	PRO	0	-0.052	-0.010	4.267	-2.406	-2.299	0.001	-0.048	-0.060	0.000
5	A	77	LYS	1	0.930	0.958	6.699	0.828	0.828	0.000	0.000	0.000	0.000
6	A	78	PRO	0	0.028	0.030	8.212	0.096	0.096	0.000	0.000	0.000	0.000
7	A	79	PRO	0	0.022	0.013	11.666	-0.138	-0.138	0.000	0.000	0.000	0.000
8	A	80	GLU	-1	-0.950	-0.994	14.502	-0.407	-0.407	0.000	0.000	0.000	0.000
9	A	81	HIS	0	-0.023	-0.009	15.895	0.001	0.001	0.000	0.000	0.000	0.000
10	A	82	HIS	0	0.017	0.052	13.877	0.035	0.035	0.000	0.000	0.000	0.000
11	A	83	PRO	0	-0.033	-0.028	16.749	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	84	HIS	0	0.011	0.003	18.216	0.034	0.034	0.000	0.000	0.000	0.000
13	A	85	TYR	0	-0.029	-0.043	15.776	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	86	ALA	0	-0.010	0.004	22.381	0.009	0.009	0.000	0.000	0.000	0.000
15	A	87	PHE	0	-0.001	0.005	24.902	0.008	0.008	0.000	0.000	0.000	0.000
16	A	88	ARG	1	0.807	0.889	23.750	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	89	PHE	0	-0.020	-0.013	21.037	0.002	0.002	0.000	0.000	0.000	0.000
18	A	90	ILE	0	0.027	0.024	23.830	0.009	0.009	0.000	0.000	0.000	0.000
19	A	91	ASP	-1	-0.771	-0.891	20.805	0.045	0.045	0.000	0.000	0.000	0.000
20	A	92	LEU	0	0.018	0.004	23.585	0.019	0.019	0.000	0.000	0.000	0.000
21	A	93	PHE	0	0.012	-0.011	25.856	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	94	ALA	0	0.036	0.043	21.544	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	95	GLY	0	0.022	-0.004	22.385	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	96	ILE	0	-0.125	-0.066	18.388	0.028	0.028	0.000	0.000	0.000	0.000
25	A	97	GLY	0	0.049	0.016	18.448	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	98	GLY	0	-0.046	-0.022	19.796	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	99	ILE	0	0.047	0.016	22.634	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	100	ARG	1	0.841	0.892	15.410	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	101	ARG	1	0.872	0.924	15.151	0.103	0.103	0.000	0.000	0.000	0.000
30	A	102	GLY	0	0.013	0.018	20.648	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	103	PHE	0	0.035	0.024	23.766	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	104	GLU	-1	-0.809	-0.904	16.862	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	105	SER	0	-0.112	-0.061	20.585	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	106	ILE	0	-0.013	0.003	21.935	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	107	GLY	0	0.036	0.015	21.143	0.008	0.008	0.000	0.000	0.000	0.000
36	A	108	GLY	0	-0.027	-0.006	22.188	0.005	0.005	0.000	0.000	0.000	0.000
37	A	109	GLN	0	-0.031	-0.028	18.727	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	110	CYS	0	-0.055	-0.008	18.692	0.013	0.013	0.000	0.000	0.000	0.000
39	A	111	VAL	0	0.011	-0.006	19.350	0.010	0.010	0.000	0.000	0.000	0.000
40	A	112	PHE	0	0.047	0.008	21.531	0.012	0.012	0.000	0.000	0.000	0.000
41	A	113	THR	0	-0.021	-0.003	19.336	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	114	SER	0	-0.024	-0.015	21.649	0.012	0.012	0.000	0.000	0.000	0.000
43	A	115	GLU	-1	-0.834	-0.930	21.278	0.087	0.087	0.000	0.000	0.000	0.000
44	A	116	TRP	0	0.070	0.052	22.702	0.019	0.019	0.000	0.000	0.000	0.000
45	A	117	ASN	0	-0.066	-0.035	22.596	0.022	0.022	0.000	0.000	0.000	0.000
46	A	118	LYS	1	0.906	0.914	19.905	-0.175	-0.175	0.000	0.000	0.000	0.000
47	A	119	HIS	0	-0.001	0.003	18.224	0.050	0.050	0.000	0.000	0.000	0.000
48	A	120	ALA	0	-0.006	0.003	17.862	0.007	0.007	0.000	0.000	0.000	0.000
49	A	121	VAL	0	0.091	0.035	16.363	0.017	0.017	0.000	0.000	0.000	0.000
50	A	122	ARG	1	0.827	0.909	13.098	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	123	THR	0	-0.014	-0.042	12.991	0.079	0.079	0.000	0.000	0.000	0.000
52	A	124	TYR	0	-0.041	-0.018	13.931	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	125	LYS	1	0.947	0.986	11.171	-0.426	-0.426	0.000	0.000	0.000	0.000
54	A	126	ALA	0	-0.034	-0.002	9.099	0.178	0.178	0.000	0.000	0.000	0.000
55	A	127	ASN	0	-0.096	-0.061	9.686	-0.207	-0.207	0.000	0.000	0.000	0.000
56	A	128	HIS	0	0.029	0.021	11.784	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	129	TYR	0	-0.049	-0.033	8.923	0.109	0.109	0.000	0.000	0.000	0.000
58	A	130	CYS	0	-0.060	-0.027	11.305	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	131	ASP	-1	-0.779	-0.866	12.515	0.152	0.152	0.000	0.000	0.000	0.000
60	A	132	PRO	0	0.032	0.010	12.275	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	133	ALA	0	-0.014	0.006	15.249	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	134	THR	0	-0.087	-0.049	16.946	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	135	HIS	0	0.008	-0.009	16.478	0.011	0.011	0.000	0.000	0.000	0.000
64	A	136	HIS	0	-0.029	-0.011	17.531	0.042	0.042	0.000	0.000	0.000	0.000
65	A	137	PHE	0	-0.024	-0.033	14.840	0.001	0.001	0.000	0.000	0.000	0.000
66	A	138	ASN	0	0.033	0.019	20.074	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	139	GLU	-1	-0.856	-0.902	21.909	0.199	0.199	0.000	0.000	0.000	0.000
68	A	140	ASP	-1	-0.778	-0.868	24.550	0.072	0.072	0.000	0.000	0.000	0.000
69	A	141	ILE	0	0.042	0.029	27.839	0.002	0.002	0.000	0.000	0.000	0.000
70	A	142	ARG	1	0.903	0.924	29.514	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	143	ASP	-1	-0.912	-0.936	29.557	0.090	0.090	0.000	0.000	0.000	0.000
72	A	144	ILE	0	-0.051	-0.015	26.562	0.003	0.003	0.000	0.000	0.000	0.000
73	A	145	THR	0	-0.010	-0.046	31.196	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	146	LEU	0	0.020	0.019	34.242	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	147	SER	0	-0.074	-0.059	36.018	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	148	HIS	0	-0.109	-0.064	33.808	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	149	GLN	0	0.013	0.011	38.504	0.004	0.004	0.000	0.000	0.000	0.000
78	A	150	GLU	-1	-0.881	-0.940	40.756	0.040	0.040	0.000	0.000	0.000	0.000
79	A	151	GLY	0	-0.053	-0.031	43.865	0.002	0.002	0.000	0.000	0.000	0.000
80	A	152	VAL	0	-0.026	-0.007	39.322	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	153	SER	0	0.003	0.003	42.732	0.000	0.000	0.000	0.000	0.000	0.000
82	A	154	ASP	-1	-0.811	-0.907	41.807	0.032	0.032	0.000	0.000	0.000	0.000
83	A	155	GLU	-1	-0.817	-0.896	40.751	0.029	0.029	0.000	0.000	0.000	0.000
84	A	156	ALA	0	-0.007	0.005	40.227	0.002	0.002	0.000	0.000	0.000	0.000
85	A	157	ALA	0	0.002	-0.001	37.749	0.004	0.004	0.000	0.000	0.000	0.000
86	A	158	ALA	0	-0.012	-0.003	36.271	0.003	0.003	0.000	0.000	0.000	0.000
87	A	159	GLU	-1	-0.814	-0.903	35.665	0.041	0.041	0.000	0.000	0.000	0.000
88	A	160	HIS	0	-0.043	-0.021	32.311	0.007	0.007	0.000	0.000	0.000	0.000
89	A	161	ILE	0	-0.019	-0.020	31.589	0.006	0.006	0.000	0.000	0.000	0.000
90	A	162	ARG	1	0.719	0.839	30.853	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	163	GLN	0	-0.047	-0.019	30.738	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	164	HIS	0	-0.029	-0.009	27.242	0.013	0.013	0.000	0.000	0.000	0.000
93	A	165	ILE	0	-0.025	0.002	26.087	0.009	0.009	0.000	0.000	0.000	0.000
94	A	166	PRO	0	0.024	0.020	24.054	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	167	GLU	-1	-0.762	-0.861	27.412	0.025	0.025	0.000	0.000	0.000	0.000
96	A	168	HIS	0	-0.060	-0.047	27.193	0.000	0.000	0.000	0.000	0.000	0.000
97	A	169	ASP	-1	-0.733	-0.829	28.632	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	170	VAL	0	-0.026	-0.017	28.255	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	171	LEU	0	0.032	0.019	28.248	0.005	0.005	0.000	0.000	0.000	0.000
100	A	172	LEU	0	-0.011	-0.002	24.437	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	173	ALA	0	0.022	0.005	27.810	0.009	0.009	0.000	0.000	0.000	0.000
102	A	174	GLY	0	0.017	0.014	28.231	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	175	PHE	0	-0.021	-0.008	29.463	0.005	0.005	0.000	0.000	0.000	0.000
104	A	176	PRO	0	0.004	0.001	31.709	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	177	CYS	0	-0.060	-0.025	34.013	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	178	GLN	0	0.016	0.005	36.796	0.003	0.003	0.000	0.000	0.000	0.000
107	A	179	PRO	0	-0.004	0.012	39.911	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	180	PHE	0	0.072	0.050	41.197	0.002	0.002	0.000	0.000	0.000	0.000
109	A	181	SER	0	-0.069	-0.051	45.083	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	182	LEU	0	-0.007	0.006	44.907	0.000	0.000	0.000	0.000	0.000	0.000
111	A	183	ALA	0	-0.087	-0.038	47.737	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	198	ALA	0	0.072	0.027	43.175	0.000	0.000	0.000	0.000	0.000	0.000
113	A	199	CYS	0	0.042	0.019	44.541	0.001	0.001	0.000	0.000	0.000	0.000
114	A	200	ASP	-1	-0.830	-0.890	45.925	0.018	0.018	0.000	0.000	0.000	0.000
115	A	201	THR	0	-0.019	-0.027	41.389	0.001	0.001	0.000	0.000	0.000	0.000
116	A	202	GLN	0	0.011	0.011	41.573	0.001	0.001	0.000	0.000	0.000	0.000
117	A	203	GLY	0	0.008	0.003	41.196	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	204	THR	0	-0.101	-0.062	38.329	0.001	0.001	0.000	0.000	0.000	0.000
119	A	205	LEU	0	0.029	0.005	31.489	0.001	0.001	0.000	0.000	0.000	0.000
120	A	206	PHE	0	-0.007	-0.004	34.704	0.000	0.000	0.000	0.000	0.000	0.000
121	A	207	PHE	0	0.031	0.026	37.032	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	208	ASP	-1	-0.767	-0.845	33.248	0.052	0.052	0.000	0.000	0.000	0.000
123	A	209	VAL	0	-0.016	-0.018	31.961	0.000	0.000	0.000	0.000	0.000	0.000
124	A	210	VAL	0	0.018	0.010	34.173	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	211	ARG	1	0.835	0.897	36.974	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	212	ILE	0	0.003	-0.004	30.306	0.001	0.001	0.000	0.000	0.000	0.000
127	A	213	ILE	0	-0.045	-0.023	34.047	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	214	ASP	-1	-0.899	-0.959	35.516	0.017	0.017	0.000	0.000	0.000	0.000
129	A	215	ALA	0	-0.022	-0.005	35.024	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	216	ARG	1	0.851	0.908	30.119	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	217	ARG	1	0.838	0.961	34.549	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	218	PRO	0	0.023	0.044	31.995	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	219	ALA	0	0.043	0.022	33.574	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	220	MET	0	-0.040	-0.014	33.164	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	221	PHE	0	0.005	0.014	32.314	0.004	0.004	0.000	0.000	0.000	0.000
136	A	222	VAL	0	-0.019	-0.016	30.360	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	223	LEU	0	0.013	0.019	30.957	0.005	0.005	0.000	0.000	0.000	0.000
138	A	224	GLU	-1	-0.804	-0.860	30.817	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	225	ASN	0	0.080	0.032	33.060	0.004	0.004	0.000	0.000	0.000	0.000
140	A	226	VAL	0	-0.033	-0.020	35.276	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	227	LYS	1	0.928	0.950	37.294	0.011	0.011	0.000	0.000	0.000	0.000
142	A	228	ASN	0	0.007	0.007	39.620	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	229	LEU	0	0.048	0.032	39.137	0.001	0.001	0.000	0.000	0.000	0.000
144	A	230	LYS	1	0.806	0.891	42.120	0.009	0.009	0.000	0.000	0.000	0.000
145	A	231	SER	0	-0.060	-0.032	45.357	0.000	0.000	0.000	0.000	0.000	0.000
146	A	232	HIS	0	0.020	0.016	42.187	0.000	0.000	0.000	0.000	0.000	0.000
147	A	233	ASP	-1	-0.795	-0.890	45.293	0.014	0.014	0.000	0.000	0.000	0.000
148	A	234	LYS	1	0.812	0.892	47.745	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	235	GLY	0	0.061	0.041	48.020	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	236	LYS	1	0.801	0.902	48.143	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	237	THR	0	-0.001	-0.028	42.145	0.000	0.000	0.000	0.000	0.000	0.000
152	A	238	PHE	0	0.040	0.018	42.639	0.001	0.001	0.000	0.000	0.000	0.000
153	A	239	ARG	1	0.930	0.965	44.706	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	240	ILE	0	0.018	0.012	44.337	0.000	0.000	0.000	0.000	0.000	0.000
155	A	241	ILE	0	-0.009	0.008	39.869	0.000	0.000	0.000	0.000	0.000	0.000
156	A	242	MET	0	0.001	-0.002	42.749	0.000	0.000	0.000	0.000	0.000	0.000
157	A	243	GLN	0	-0.020	-0.005	44.410	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	244	THR	0	0.009	-0.017	42.057	0.000	0.000	0.000	0.000	0.000	0.000
159	A	245	LEU	0	-0.052	-0.028	38.469	0.001	0.001	0.000	0.000	0.000	0.000
160	A	246	ASP	-1	-0.819	-0.888	42.105	0.000	0.000	0.000	0.000	0.000	0.000
161	A	247	GLU	-1	-0.886	-0.937	45.350	0.011	0.011	0.000	0.000	0.000	0.000
162	A	248	LEU	0	-0.035	-0.004	39.130	0.001	0.001	0.000	0.000	0.000	0.000
163	A	249	GLY	0	-0.012	0.006	42.252	0.000	0.000	0.000	0.000	0.000	0.000
164	A	250	TYR	0	-0.079	-0.076	36.655	0.000	0.000	0.000	0.000	0.000	0.000
165	A	251	ASP	-1	-0.816	-0.883	41.929	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	252	VAL	0	-0.023	-0.026	39.945	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	253	ALA	0	-0.008	-0.011	39.345	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	254	ASP	-1	-0.753	-0.862	41.275	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	255	ALA	0	-0.001	0.016	44.264	0.001	0.001	0.000	0.000	0.000	0.000
170	A	256	GLU	-1	-0.855	-0.928	45.413	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	257	ASP	-1	-0.876	-0.905	46.288	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	258	ASN	0	-0.051	-0.052	46.498	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	259	GLY	0	0.063	0.034	48.275	0.001	0.001	0.000	0.000	0.000	0.000
174	A	260	PRO	0	-0.052	-0.044	47.960	0.001	0.001	0.000	0.000	0.000	0.000
175	A	261	ASP	-1	-0.861	-0.927	46.480	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	262	ASP	-1	-0.754	-0.836	43.810	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	263	PRO	0	0.038	0.031	41.822	0.000	0.000	0.000	0.000	0.000	0.000
178	A	264	LYS	1	0.837	0.901	39.517	0.008	0.008	0.000	0.000	0.000	0.000
179	A	265	ILE	0	-0.103	-0.043	38.569	0.002	0.002	0.000	0.000	0.000	0.000
180	A	266	ILE	0	0.043	0.025	34.916	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	267	ASP	-1	-0.766	-0.896	35.713	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	268	GLY	0	0.038	0.020	32.357	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	269	LYS	1	0.843	0.926	32.957	0.021	0.021	0.000	0.000	0.000	0.000
184	A	270	HIS	0	0.032	0.027	35.315	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	271	PHE	0	0.012	0.001	30.080	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	272	LEU	0	-0.017	-0.019	26.857	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	273	PRO	0	-0.001	0.020	30.175	0.007	0.007	0.000	0.000	0.000	0.000
188	A	274	GLN	0	0.030	-0.005	29.171	0.011	0.011	0.000	0.000	0.000	0.000
189	A	275	HIS	0	0.014	0.005	33.474	0.000	0.000	0.000	0.000	0.000	0.000
190	A	276	ARG	1	0.726	0.835	29.221	0.015	0.015	0.000	0.000	0.000	0.000
191	A	277	GLU	-1	-0.830	-0.897	34.429	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	278	ARG	1	0.746	0.826	32.381	0.001	0.001	0.000	0.000	0.000	0.000
193	A	279	ILE	0	0.004	0.007	36.049	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	280	VAL	0	-0.022	-0.019	33.236	0.003	0.003	0.000	0.000	0.000	0.000
195	A	281	LEU	0	-0.007	-0.001	35.520	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	282	VAL	0	0.043	0.018	34.132	0.002	0.002	0.000	0.000	0.000	0.000
197	A	283	GLY	0	0.017	0.018	35.999	0.001	0.001	0.000	0.000	0.000	0.000
198	A	284	PHE	0	-0.022	-0.017	36.551	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	285	ARG	1	0.834	0.885	37.226	0.000	0.000	0.000	0.000	0.000	0.000
200	A	286	ARG	1	0.814	0.870	39.965	0.000	0.000	0.000	0.000	0.000	0.000
201	A	287	ASP	-1	-0.857	-0.913	41.914	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	288	LEU	0	-0.010	0.002	37.649	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	289	ASN	0	-0.065	-0.039	41.852	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	290	LEU	0	0.003	0.010	36.958	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	291	LYS	1	0.841	0.925	40.716	0.016	0.016	0.000	0.000	0.000	0.000
206	A	292	ALA	0	0.041	0.003	41.716	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	293	ASP	-1	-0.887	-0.952	43.811	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	294	PHE	0	-0.075	-0.019	35.801	0.000	0.000	0.000	0.000	0.000	0.000
209	A	295	THR	0	0.022	-0.017	41.189	0.003	0.003	0.000	0.000	0.000	0.000
210	A	296	LEU	0	-0.003	-0.015	36.623	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	297	ARG	1	0.762	0.834	39.586	0.018	0.018	0.000	0.000	0.000	0.000
212	A	298	ASP	-1	-0.864	-0.923	39.035	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	299	ILE	0	-0.083	-0.047	33.525	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	300	SER	0	-0.011	-0.042	36.074	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	301	GLU	-1	-0.894	-0.912	37.587	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	302	CYS	0	-0.086	-0.039	32.188	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	303	PHE	0	-0.030	-0.011	32.457	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	304	PRO	0	-0.054	-0.016	31.127	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	305	ALA	0	0.034	0.004	33.161	0.004	0.004	0.000	0.000	0.000	0.000
220	A	306	GLN	0	-0.032	-0.016	34.329	0.003	0.003	0.000	0.000	0.000	0.000
221	A	307	ARG	1	0.852	0.954	32.463	0.051	0.051	0.000	0.000	0.000	0.000
222	A	308	VAL	0	-0.019	-0.004	28.066	0.002	0.002	0.000	0.000	0.000	0.000
223	A	309	THR	0	0.020	-0.016	31.314	0.007	0.007	0.000	0.000	0.000	0.000
224	A	310	LEU	0	0.044	0.000	30.676	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	311	ALA	0	0.015	0.003	30.411	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	312	GLN	0	0.031	0.039	28.363	0.000	0.000	0.000	0.000	0.000	0.000
227	A	313	LEU	0	-0.013	-0.004	25.839	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	314	LEU	0	-0.040	-0.011	25.640	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	315	ASP	-1	-0.811	-0.897	22.369	-0.153	-0.153	0.000	0.000	0.000	0.000
230	A	316	PRO	0	-0.030	-0.014	24.286	0.012	0.012	0.000	0.000	0.000	0.000
231	A	317	MET	0	-0.006	-0.005	24.690	0.010	0.010	0.000	0.000	0.000	0.000
232	A	318	VAL	0	-0.017	-0.007	24.755	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	319	GLU	-1	-0.813	-0.901	22.446	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	320	ALA	0	0.066	0.012	26.378	0.003	0.003	0.000	0.000	0.000	0.000
235	A	321	LYS	1	0.830	0.923	22.009	0.019	0.019	0.000	0.000	0.000	0.000
236	A	322	TYR	0	-0.062	-0.050	22.884	0.001	0.001	0.000	0.000	0.000	0.000
237	A	323	ILE	0	-0.014	0.003	29.322	0.000	0.000	0.000	0.000	0.000	0.000
238	A	324	LEU	0	-0.001	0.017	33.003	0.005	0.005	0.000	0.000	0.000	0.000
239	A	325	THR	0	0.045	0.020	35.094	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	326	PRO	0	0.057	0.017	37.155	0.000	0.000	0.000	0.000	0.000	0.000
241	A	327	VAL	0	0.009	0.008	40.294	0.000	0.000	0.000	0.000	0.000	0.000
242	A	328	LEU	0	0.007	0.009	35.312	0.000	0.000	0.000	0.000	0.000	0.000
243	A	329	TRP	0	0.014	0.004	39.402	0.000	0.000	0.000	0.000	0.000	0.000
244	A	330	LYS	1	0.817	0.888	40.724	0.002	0.002	0.000	0.000	0.000	0.000
245	A	331	TYR	0	-0.023	-0.011	40.762	0.000	0.000	0.000	0.000	0.000	0.000
246	A	332	LEU	0	0.004	-0.008	37.696	0.000	0.000	0.000	0.000	0.000	0.000
247	A	333	TYR	0	-0.012	-0.020	42.432	0.000	0.000	0.000	0.000	0.000	0.000
248	A	334	ARG	1	0.967	0.968	45.151	0.003	0.003	0.000	0.000	0.000	0.000
249	A	335	TYR	0	-0.053	-0.018	44.656	0.001	0.001	0.000	0.000	0.000	0.000
250	A	336	ALA	0	0.008	-0.005	44.858	0.000	0.000	0.000	0.000	0.000	0.000
251	A	337	LYS	1	0.778	0.899	46.893	0.008	0.008	0.000	0.000	0.000	0.000
252	A	338	LYS	1	0.914	0.973	49.769	0.000	0.000	0.000	0.000	0.000	0.000
253	A	348	TYR	0	0.012	-0.001	39.661	0.000	0.000	0.000	0.000	0.000	0.000
254	A	349	GLY	0	-0.030	-0.016	38.641	0.000	0.000	0.000	0.000	0.000	0.000
255	A	350	MET	0	-0.036	0.001	37.682	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	351	VAL	0	-0.010	-0.007	35.927	0.000	0.000	0.000	0.000	0.000	0.000
257	A	352	TYR	0	0.069	0.039	37.172	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	353	PRO	0	0.013	-0.005	33.721	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	354	ASN	0	0.009	0.001	35.873	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	355	ASN	0	0.038	0.038	38.438	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	356	PRO	0	0.044	0.021	36.583	0.000	0.000	0.000	0.000	0.000	0.000
262	A	357	GLN	0	0.001	-0.010	36.658	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	358	SER	0	-0.078	-0.041	36.728	0.002	0.002	0.000	0.000	0.000	0.000
264	A	359	VAL	0	-0.011	-0.009	35.810	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	360	THR	0	-0.010	-0.003	32.475	0.003	0.003	0.000	0.000	0.000	0.000
266	A	361	ARG	1	0.898	0.941	35.505	0.015	0.015	0.000	0.000	0.000	0.000
267	A	362	THR	0	0.011	-0.013	33.095	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	363	LEU	0	-0.002	0.009	26.593	0.004	0.004	0.000	0.000	0.000	0.000
269	A	364	SER	0	0.007	0.012	30.422	0.003	0.003	0.000	0.000	0.000	0.000
270	A	365	ALA	0	0.023	0.012	29.713	0.001	0.001	0.000	0.000	0.000	0.000
271	A	366	ARG	1	0.808	0.868	30.638	0.000	0.000	0.000	0.000	0.000	0.000
272	A	367	TYR	0	-0.025	-0.009	28.397	0.001	0.001	0.000	0.000	0.000	0.000
273	A	368	TYR	0	0.017	-0.010	27.879	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	369	LYS	1	0.882	0.959	29.193	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	370	ASP	-1	-0.806	-0.907	32.625	0.005	0.005	0.000	0.000	0.000	0.000
276	A	371	GLY	0	0.058	0.019	31.968	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	372	ALA	0	-0.023	-0.014	32.724	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	373	GLU	-1	-0.817	-0.903	33.682	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	374	ILE	0	-0.014	-0.014	31.302	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	375	LEU	0	-0.034	0.011	33.232	0.000	0.000	0.000	0.000	0.000	0.000
281	A	376	ILE	0	0.022	0.017	31.146	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	377	ASP	-1	-0.795	-0.917	34.501	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	378	ARG	1	0.742	0.849	33.537	0.029	0.029	0.000	0.000	0.000	0.000
284	A	379	GLY	0	0.050	0.034	37.358	0.000	0.000	0.000	0.000	0.000	0.000
285	A	380	TRP	0	-0.024	-0.010	41.070	0.002	0.002	0.000	0.000	0.000	0.000
286	A	381	ASP	-1	-0.761	-0.857	42.967	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	382	MET	0	-0.018	-0.015	46.388	0.002	0.002	0.000	0.000	0.000	0.000
288	A	383	ALA	0	-0.011	0.006	48.392	0.002	0.002	0.000	0.000	0.000	0.000
289	A	384	THR	0	-0.013	-0.042	49.109	0.002	0.002	0.000	0.000	0.000	0.000
290	A	385	GLY	0	-0.028	-0.028	48.202	0.001	0.001	0.000	0.000	0.000	0.000
291	A	386	GLU	-1	-0.836	-0.894	49.015	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	387	LYS	1	0.776	0.890	51.934	0.013	0.013	0.000	0.000	0.000	0.000
293	A	388	ASP	-1	-0.822	-0.929	51.544	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	389	PHE	0	-0.011	0.015	43.975	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	390	ASP	-1	-0.826	-0.899	46.845	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	391	ASP	-1	-0.759	-0.856	47.943	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	392	PRO	0	0.006	-0.009	45.930	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	393	LEU	0	0.047	0.041	44.157	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	394	ASN	0	0.047	0.013	43.765	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	395	GLN	0	-0.023	-0.017	42.624	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	396	GLN	0	-0.029	-0.010	39.909	0.001	0.001	0.000	0.000	0.000	0.000
302	A	397	HIS	0	-0.048	-0.021	38.671	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	398	ARG	1	0.823	0.913	37.059	0.013	0.013	0.000	0.000	0.000	0.000
304	A	399	PRO	0	0.038	0.033	36.755	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	400	ARG	1	0.763	0.830	28.090	0.062	0.062	0.000	0.000	0.000	0.000
306	A	401	ARG	1	0.854	0.934	27.515	0.006	0.006	0.000	0.000	0.000	0.000
307	A	402	LEU	0	0.059	0.025	27.164	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	403	THR	0	0.047	0.032	23.111	0.010	0.010	0.000	0.000	0.000	0.000
309	A	404	PRO	0	0.018	-0.003	19.872	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	405	ARG	1	0.832	0.922	14.926	0.209	0.209	0.000	0.000	0.000	0.000
311	A	406	GLU	-1	-0.665	-0.788	20.724	-0.077	-0.077	0.000	0.000	0.000	0.000
312	A	407	CYS	0	-0.081	-0.040	23.356	0.005	0.005	0.000	0.000	0.000	0.000
313	A	408	ALA	0	0.015	0.012	19.619	0.004	0.004	0.000	0.000	0.000	0.000
314	A	409	ARG	1	0.746	0.853	20.473	0.163	0.163	0.000	0.000	0.000	0.000
315	A	410	LEU	0	-0.033	-0.012	23.423	0.002	0.002	0.000	0.000	0.000	0.000
316	A	411	MET	0	-0.059	0.001	24.187	0.008	0.008	0.000	0.000	0.000	0.000
317	A	412	GLY	0	0.036	0.015	23.897	0.006	0.006	0.000	0.000	0.000	0.000
318	A	413	PHE	0	-0.033	-0.018	18.811	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	414	GLU	-1	-0.782	-0.876	16.853	-0.305	-0.305	0.000	0.000	0.000	0.000
320	A	415	ALA	0	0.059	0.036	19.126	0.026	0.026	0.000	0.000	0.000	0.000
321	A	416	PRO	0	0.026	-0.018	21.085	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	417	GLY	0	0.005	0.019	22.286	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	418	GLU	-1	-0.844	-0.889	16.562	-0.412	-0.412	0.000	0.000	0.000	0.000
324	A	419	ALA	0	-0.015	-0.026	15.672	0.047	0.047	0.000	0.000	0.000	0.000
325	A	420	LYS	1	0.830	0.900	12.217	0.433	0.433	0.000	0.000	0.000	0.000
326	A	421	PHE	0	-0.014	0.003	12.247	-0.026	-0.026	0.000	0.000	0.000	0.000
327	A	422	ARG	1	0.887	0.933	6.145	0.773	0.773	0.000	0.000	0.000	0.000
328	A	423	ILE	0	0.023	0.007	12.235	0.061	0.061	0.000	0.000	0.000	0.000
329	A	424	PRO	0	-0.007	0.022	11.177	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	425	VAL	0	-0.043	-0.020	13.125	0.039	0.039	0.000	0.000	0.000	0.000
331	A	426	SER	0	0.047	0.025	16.940	-0.025	-0.025	0.000	0.000	0.000	0.000
332	A	427	ASP	-1	-0.760	-0.875	20.020	0.003	0.003	0.000	0.000	0.000	0.000
333	A	428	THR	0	-0.004	-0.011	22.471	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	429	GLN	0	-0.020	-0.008	19.831	0.011	0.011	0.000	0.000	0.000	0.000
335	A	430	ALA	0	0.056	0.026	19.790	0.000	0.000	0.000	0.000	0.000	0.000
336	A	431	TYR	0	-0.008	-0.030	21.406	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	432	ARG	1	0.893	0.963	24.905	-0.057	-0.057	0.000	0.000	0.000	0.000
338	A	433	GLN	0	0.050	0.052	18.681	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	434	PHE	0	0.032	0.025	18.842	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	435	GLY	0	0.024	0.016	24.253	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	436	ASN	0	-0.101	-0.072	26.630	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	437	SER	0	-0.017	0.007	23.757	0.003	0.003	0.000	0.000	0.000	0.000
343	A	438	VAL	0	0.035	0.033	25.649	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	439	VAL	0	-0.022	-0.023	25.846	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	440	VAL	0	0.043	0.024	21.764	0.001	0.001	0.000	0.000	0.000	0.000
346	A	441	PRO	0	0.003	-0.009	25.015	0.000	0.000	0.000	0.000	0.000	0.000
347	A	442	VAL	0	0.008	0.022	27.088	0.000	0.000	0.000	0.000	0.000	0.000
348	A	443	PHE	0	0.063	0.014	26.736	0.003	0.003	0.000	0.000	0.000	0.000
349	A	444	ALA	0	0.018	0.013	25.076	0.000	0.000	0.000	0.000	0.000	0.000
350	A	445	ALA	0	-0.038	0.001	26.826	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	446	VAL	0	0.039	0.009	30.548	0.002	0.002	0.000	0.000	0.000	0.000
352	A	447	ALA	0	-0.005	0.001	27.343	0.003	0.003	0.000	0.000	0.000	0.000
353	A	448	LYS	1	0.908	0.947	28.428	0.081	0.081	0.000	0.000	0.000	0.000
354	A	449	LEU	0	-0.005	0.009	30.584	0.000	0.000	0.000	0.000	0.000	0.000
355	A	450	LEU	0	0.005	-0.004	31.588	0.003	0.003	0.000	0.000	0.000	0.000
356	A	451	GLU	-1	-0.864	-0.921	28.957	-0.083	-0.083	0.000	0.000	0.000	0.000
357	A	452	PRO	0	-0.028	-0.019	31.316	0.000	0.000	0.000	0.000	0.000	0.000
358	A	453	LYS	1	0.983	1.001	34.572	0.032	0.032	0.000	0.000	0.000	0.000
359	A	454	ILE	0	0.002	0.002	29.004	0.004	0.004	0.000	0.000	0.000	0.000
360	A	455	LYS	1	0.879	0.929	29.056	0.079	0.079	0.000	0.000	0.000	0.000
361	A	456	GLN	0	-0.009	-0.002	32.696	0.001	0.001	0.000	0.000	0.000	0.000
362	A	457	ALA	0	0.015	0.007	33.678	0.003	0.003	0.000	0.000	0.000	0.000
363	A	458	VAL	0	-0.059	-0.027	29.805	0.004	0.004	0.000	0.000	0.000	0.000
364	A	459	ALA	0	0.024	0.006	32.703	0.002	0.002	0.000	0.000	0.000	0.000
365	A	460	LEU	0	0.011	0.005	35.442	0.002	0.002	0.000	0.000	0.000	0.000
366	A	461	ARG	1	0.799	0.889	28.905	0.020	0.020	0.000	0.000	0.000	0.000
367	A	462	GLN	0	-0.054	-0.035	30.672	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	463	GLU	-1	-1.039	-1.001	35.376	-0.009	-0.009	0.000	0.000	0.000	0.000

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