FMO DATABASE

FMODB ID: 2L28R

Calculation Name: 3JXV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JXV

Chain ID: A

ChEMBL ID:

UniProt ID: Q43207

Base Structure: X-ray

Registration Date: 2023-09-26

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2688855.203115
FMO2-HF: Nuclear repulsion	2598296.198927
FMO2-HF: Total energy	-90559.004187
FMO2-MP2: Total energy	-90826.905428

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:148:THR)

Summations of interaction energy for fragment #1(A:148: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.
-12.586	-7.909	2.774	-2.791	-4.662	0.019

Interaction energy analysis for fragmet #1(A:148:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.021

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	150	VAL	0	0.022	0.030	3.469	0.499	2.956	0.028	-1.128	-1.357	0.005
4	A	151	ARG	1	0.880	0.931	5.640	2.053	2.053	0.000	0.000	0.000	0.000
5	A	152	ASP	-1	-0.725	-0.863	9.314	0.132	0.132	0.000	0.000	0.000	0.000
6	A	153	ILE	0	-0.038	-0.015	11.495	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	154	ALA	0	-0.121	-0.046	14.027	0.009	0.009	0.000	0.000	0.000	0.000
8	A	155	LYS	1	0.917	0.957	16.266	0.240	0.240	0.000	0.000	0.000	0.000
9	A	156	ASP	-1	-0.779	-0.861	17.541	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	157	GLY	0	-0.015	-0.017	15.169	0.032	0.032	0.000	0.000	0.000	0.000
11	A	158	GLY	0	-0.026	-0.006	16.115	0.084	0.084	0.000	0.000	0.000	0.000
12	A	159	ILE	0	0.020	0.003	12.948	0.056	0.056	0.000	0.000	0.000	0.000
13	A	160	PHE	0	-0.014	0.000	9.188	-0.148	-0.148	0.000	0.000	0.000	0.000
14	A	161	LYS	1	0.854	0.930	8.320	0.716	0.716	0.000	0.000	0.000	0.000
15	A	162	LYS	1	0.936	0.967	2.263	-14.400	-13.439	2.713	-1.201	-2.473	0.017
16	A	163	ILE	0	0.005	-0.005	4.312	-0.161	0.069	-0.001	-0.028	-0.202	0.000
17	A	164	LEU	0	-0.086	-0.044	3.313	-1.012	0.017	0.034	-0.434	-0.630	-0.003
18	A	165	LYS	1	0.780	0.877	5.829	0.080	0.080	0.000	0.000	0.000	0.000
19	A	166	GLU	-1	-0.816	-0.912	7.136	-1.575	-1.575	0.000	0.000	0.000	0.000
20	A	167	GLY	0	0.013	0.015	9.275	0.157	0.157	0.000	0.000	0.000	0.000
21	A	168	ASP	-1	-0.843	-0.932	12.719	-0.230	-0.230	0.000	0.000	0.000	0.000
22	A	169	LYS	1	0.809	0.883	16.037	0.213	0.213	0.000	0.000	0.000	0.000
23	A	170	TRP	0	-0.019	-0.013	15.212	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	171	GLU	-1	-0.805	-0.885	18.141	-0.238	-0.238	0.000	0.000	0.000	0.000
25	A	172	ASN	0	-0.007	-0.002	15.554	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	173	PRO	0	-0.021	0.013	18.165	0.007	0.007	0.000	0.000	0.000	0.000
27	A	174	LYS	1	0.939	0.938	20.807	0.147	0.147	0.000	0.000	0.000	0.000
28	A	175	ASP	-1	-0.786	-0.885	23.557	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	176	PRO	0	0.002	0.000	25.656	0.014	0.014	0.000	0.000	0.000	0.000
30	A	177	ASP	-1	-0.789	-0.877	24.417	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	178	GLU	-1	-0.760	-0.859	25.876	0.017	0.017	0.000	0.000	0.000	0.000
32	A	179	VAL	0	-0.011	-0.013	20.844	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	180	PHE	0	-0.008	0.010	22.055	0.019	0.019	0.000	0.000	0.000	0.000
34	A	181	VAL	0	-0.031	-0.037	18.494	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	182	LYS	1	0.843	0.931	17.667	-0.167	-0.167	0.000	0.000	0.000	0.000
36	A	183	TYR	0	-0.032	-0.050	16.548	0.009	0.009	0.000	0.000	0.000	0.000
37	A	184	GLU	-1	-0.818	-0.908	16.486	0.465	0.465	0.000	0.000	0.000	0.000
38	A	185	ALA	0	-0.025	-0.001	16.524	0.073	0.073	0.000	0.000	0.000	0.000
39	A	186	ARG	1	0.800	0.867	13.120	-0.821	-0.821	0.000	0.000	0.000	0.000
40	A	187	LEU	0	0.037	0.015	18.508	0.005	0.005	0.000	0.000	0.000	0.000
41	A	188	GLU	-1	-0.898	-0.939	16.567	0.543	0.543	0.000	0.000	0.000	0.000
42	A	189	ASP	-1	-0.877	-0.912	17.390	0.459	0.459	0.000	0.000	0.000	0.000
43	A	190	GLY	0	-0.010	-0.002	18.173	0.013	0.013	0.000	0.000	0.000	0.000
44	A	191	THR	0	-0.061	-0.056	19.129	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	192	VAL	0	-0.004	0.006	20.201	0.006	0.006	0.000	0.000	0.000	0.000
46	A	193	VAL	0	-0.024	-0.007	21.644	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	194	SER	0	-0.019	0.008	22.388	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	195	LYS	1	0.868	0.930	20.469	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	196	SER	0	0.014	0.017	21.151	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	197	GLU	-1	-0.886	-0.955	20.893	0.252	0.252	0.000	0.000	0.000	0.000
51	A	198	GLY	0	-0.026	-0.030	22.282	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	199	VAL	0	-0.042	-0.004	22.775	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	200	GLU	-1	-0.815	-0.900	23.516	0.029	0.029	0.000	0.000	0.000	0.000
54	A	201	PHE	0	-0.041	-0.019	20.395	0.010	0.010	0.000	0.000	0.000	0.000
55	A	202	THR	0	0.036	0.004	25.364	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	203	VAL	0	-0.074	-0.033	21.793	0.009	0.009	0.000	0.000	0.000	0.000
57	A	204	LYS	1	0.847	0.910	24.240	0.040	0.040	0.000	0.000	0.000	0.000
58	A	205	ASP	-1	-0.859	-0.896	26.725	0.009	0.009	0.000	0.000	0.000	0.000
59	A	206	GLY	0	-0.040	-0.011	24.123	0.010	0.010	0.000	0.000	0.000	0.000
60	A	207	HIS	0	0.016	-0.016	22.611	0.017	0.017	0.000	0.000	0.000	0.000
61	A	208	LEU	0	-0.017	0.006	20.492	0.016	0.016	0.000	0.000	0.000	0.000
62	A	209	CYS	0	-0.050	-0.015	20.541	0.011	0.011	0.000	0.000	0.000	0.000
63	A	210	PRO	0	0.058	0.018	21.436	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	211	ALA	0	0.013	0.002	16.571	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	212	LEU	0	-0.005	0.003	16.981	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	213	ALA	0	0.047	0.031	18.074	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	214	LYS	1	0.851	0.941	17.670	0.016	0.016	0.000	0.000	0.000	0.000
68	A	215	ALA	0	0.006	0.004	13.788	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	216	VAL	0	0.057	0.029	14.811	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	217	LYS	1	0.847	0.925	16.817	0.067	0.067	0.000	0.000	0.000	0.000
71	A	218	THR	0	-0.094	-0.064	13.174	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	219	MET	0	-0.120	-0.046	11.789	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	220	LYS	1	0.898	0.960	11.020	0.725	0.725	0.000	0.000	0.000	0.000
74	A	221	LYS	1	0.904	0.948	15.038	0.103	0.103	0.000	0.000	0.000	0.000
75	A	222	GLY	0	0.006	0.007	15.657	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	223	GLU	-1	-0.773	-0.872	9.947	-0.442	-0.442	0.000	0.000	0.000	0.000
77	A	224	LYS	1	0.866	0.924	10.048	-0.305	-0.305	0.000	0.000	0.000	0.000
78	A	225	VAL	0	-0.005	-0.016	7.599	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	226	LEU	0	0.033	0.033	7.661	0.098	0.098	0.000	0.000	0.000	0.000
80	A	227	LEU	0	-0.033	-0.015	8.661	0.046	0.046	0.000	0.000	0.000	0.000
81	A	228	ALA	0	0.019	0.018	10.850	0.032	0.032	0.000	0.000	0.000	0.000
82	A	229	VAL	0	-0.030	-0.020	12.387	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	230	LYS	1	0.946	0.965	15.811	-0.204	-0.204	0.000	0.000	0.000	0.000
84	A	231	PRO	0	0.076	0.037	18.676	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	232	GLN	0	0.010	-0.003	22.120	0.008	0.008	0.000	0.000	0.000	0.000
86	A	233	TYR	0	-0.062	-0.065	19.104	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	234	GLY	0	0.029	0.012	20.640	0.017	0.017	0.000	0.000	0.000	0.000
88	A	235	PHE	0	0.036	-0.005	21.912	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	236	GLY	0	-0.015	0.000	24.889	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	237	GLU	-1	-0.909	-0.962	26.549	0.094	0.094	0.000	0.000	0.000	0.000
91	A	238	MET	0	-0.025	-0.007	29.630	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	239	GLY	0	0.012	0.023	27.476	0.004	0.004	0.000	0.000	0.000	0.000
93	A	240	ARG	1	0.800	0.871	25.697	-0.213	-0.213	0.000	0.000	0.000	0.000
94	A	241	PRO	0	0.035	0.022	29.436	0.014	0.014	0.000	0.000	0.000	0.000
95	A	242	ALA	0	0.008	0.008	30.349	0.009	0.009	0.000	0.000	0.000	0.000
96	A	243	ALA	0	-0.012	-0.020	31.234	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	244	GLY	0	0.016	0.014	30.882	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	245	GLU	-1	-0.857	-0.909	25.196	0.271	0.271	0.000	0.000	0.000	0.000
99	A	246	GLY	0	-0.003	-0.012	28.240	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	247	GLY	0	0.043	0.031	26.313	0.008	0.008	0.000	0.000	0.000	0.000
101	A	248	ALA	0	-0.039	-0.022	27.345	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	249	VAL	0	0.000	-0.002	23.794	0.024	0.024	0.000	0.000	0.000	0.000
103	A	250	PRO	0	0.021	0.008	25.198	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	251	PRO	0	0.023	0.011	26.547	0.010	0.010	0.000	0.000	0.000	0.000
105	A	252	ASN	0	-0.057	-0.044	25.387	0.003	0.003	0.000	0.000	0.000	0.000
106	A	253	ALA	0	0.007	0.022	22.817	0.011	0.011	0.000	0.000	0.000	0.000
107	A	254	SER	0	-0.065	-0.061	17.727	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	255	LEU	0	-0.058	-0.023	17.825	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	256	VAL	0	-0.009	-0.005	12.289	0.069	0.069	0.000	0.000	0.000	0.000
110	A	257	ILE	0	-0.011	-0.010	13.656	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	258	ASP	-1	-0.812	-0.867	11.823	1.091	1.091	0.000	0.000	0.000	0.000
112	A	259	LEU	0	-0.008	-0.018	12.064	-0.117	-0.117	0.000	0.000	0.000	0.000
113	A	260	GLU	-1	-0.820	-0.900	12.284	0.258	0.258	0.000	0.000	0.000	0.000
114	A	261	LEU	0	0.013	0.025	14.563	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	262	VAL	0	-0.011	0.002	16.555	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	263	SER	0	-0.001	-0.023	18.987	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	264	TRP	0	0.005	0.002	18.164	0.011	0.011	0.000	0.000	0.000	0.000
118	A	265	LYS	1	0.817	0.901	23.705	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	266	THR	0	0.007	-0.004	27.090	0.002	0.002	0.000	0.000	0.000	0.000
120	A	267	VAL	0	0.005	0.006	27.934	0.008	0.008	0.000	0.000	0.000	0.000
121	A	268	THR	0	-0.079	-0.032	30.354	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	269	GLU	-1	-0.827	-0.912	32.032	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	270	ILE	0	-0.009	-0.011	34.649	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	271	GLY	0	0.053	0.025	38.165	0.005	0.005	0.000	0.000	0.000	0.000
125	A	272	ASP	-1	-0.910	-0.953	39.786	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	273	ASP	-1	-0.817	-0.888	40.464	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	274	LYS	1	0.785	0.893	32.476	0.075	0.075	0.000	0.000	0.000	0.000
128	A	275	LYS	1	0.808	0.877	36.948	0.026	0.026	0.000	0.000	0.000	0.000
129	A	276	ILE	0	-0.002	0.029	38.997	0.004	0.004	0.000	0.000	0.000	0.000
130	A	277	LEU	0	-0.025	-0.012	34.123	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	278	LYS	1	0.827	0.910	34.959	0.064	0.064	0.000	0.000	0.000	0.000
132	A	279	LYS	1	0.829	0.907	30.712	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	280	VAL	0	-0.001	0.000	30.824	0.005	0.005	0.000	0.000	0.000	0.000
134	A	281	LEU	0	-0.046	-0.031	30.921	0.003	0.003	0.000	0.000	0.000	0.000
135	A	282	LYS	1	0.794	0.882	31.697	0.046	0.046	0.000	0.000	0.000	0.000
136	A	283	GLU	-1	-0.834	-0.930	29.809	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	284	GLY	0	0.000	0.014	32.628	0.007	0.007	0.000	0.000	0.000	0.000
138	A	285	GLU	-1	-0.885	-0.932	34.690	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	286	GLY	0	-0.006	-0.018	36.472	0.000	0.000	0.000	0.000	0.000	0.000
140	A	287	TYR	0	-0.097	-0.039	33.892	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	288	GLU	-1	-0.794	-0.879	36.602	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	289	ARG	1	0.879	0.921	33.274	0.085	0.085	0.000	0.000	0.000	0.000
143	A	290	PRO	0	0.010	0.019	41.129	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	291	ASN	0	0.020	0.004	44.117	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	292	GLU	-1	-0.823	-0.918	46.282	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	293	GLY	0	0.008	0.022	48.811	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	294	ALA	0	-0.029	-0.016	48.230	0.001	0.001	0.000	0.000	0.000	0.000
148	A	295	VAL	0	0.025	0.024	50.223	0.002	0.002	0.000	0.000	0.000	0.000
149	A	296	VAL	0	-0.019	-0.021	46.179	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	297	THR	0	0.002	0.011	48.508	0.002	0.002	0.000	0.000	0.000	0.000
151	A	298	VAL	0	-0.032	-0.030	44.672	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	299	LYS	1	0.768	0.899	44.389	0.019	0.019	0.000	0.000	0.000	0.000
153	A	300	ILE	0	-0.009	-0.012	44.993	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	301	THR	0	-0.042	-0.031	43.890	0.003	0.003	0.000	0.000	0.000	0.000
155	A	302	GLY	0	0.015	0.026	44.626	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	303	LYS	1	0.871	0.922	41.857	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	304	LEU	0	0.034	0.019	44.803	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	305	GLN	0	-0.014	-0.019	39.836	0.003	0.003	0.000	0.000	0.000	0.000
159	A	306	ASP	-1	-0.815	-0.880	40.799	0.022	0.022	0.000	0.000	0.000	0.000
160	A	307	GLY	0	0.002	-0.006	42.714	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	308	THR	0	-0.068	-0.059	43.861	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	309	VAL	0	-0.006	0.001	45.759	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	310	PHE	0	-0.068	-0.033	47.162	0.001	0.001	0.000	0.000	0.000	0.000
164	A	311	LEU	0	0.055	0.035	49.452	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	312	LYS	1	0.878	0.941	48.652	0.001	0.001	0.000	0.000	0.000	0.000
166	A	313	LYS	1	0.874	0.940	49.636	0.014	0.014	0.000	0.000	0.000	0.000
167	A	314	GLY	0	0.061	0.026	49.449	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	315	HIS	0	-0.046	-0.026	46.373	0.000	0.000	0.000	0.000	0.000	0.000
169	A	316	ASP	-1	-0.843	-0.922	47.269	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	317	GLU	-1	-0.896	-0.935	50.450	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	318	GLN	0	-0.062	-0.038	51.766	0.000	0.000	0.000	0.000	0.000	0.000
172	A	319	GLU	-1	-0.864	-0.911	54.835	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	320	PRO	0	0.011	-0.012	52.826	0.000	0.000	0.000	0.000	0.000	0.000
174	A	321	PHE	0	-0.031	-0.015	49.992	0.001	0.001	0.000	0.000	0.000	0.000
175	A	322	GLU	-1	-0.903	-0.966	51.058	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	323	PHE	0	-0.054	-0.018	47.202	0.002	0.002	0.000	0.000	0.000	0.000
177	A	324	LYS	1	0.789	0.884	52.103	0.035	0.035	0.000	0.000	0.000	0.000
178	A	325	THR	0	-0.021	-0.017	47.035	0.002	0.002	0.000	0.000	0.000	0.000
179	A	326	ASP	-1	-0.873	-0.951	49.745	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	327	GLU	-1	-0.880	-0.926	51.174	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	328	GLU	-1	-1.000	-1.000	53.026	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	329	ALA	0	-0.016	0.000	53.580	0.002	0.002	0.000	0.000	0.000	0.000
183	A	330	VAL	0	-0.074	-0.032	48.676	0.002	0.002	0.000	0.000	0.000	0.000
184	A	331	ILE	0	0.001	0.019	46.830	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	332	GLU	-1	-0.760	-0.881	46.588	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	333	GLY	0	-0.005	-0.022	44.052	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	334	LEU	0	-0.036	-0.019	43.150	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.787	-0.889	44.406	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	336	ARG	1	0.827	0.874	42.888	0.040	0.040	0.000	0.000	0.000	0.000
190	A	337	ALA	0	-0.021	-0.005	40.052	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	338	VAL	0	0.019	-0.002	40.269	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	339	LEU	0	-0.003	0.013	42.257	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	340	ASN	0	-0.085	-0.045	37.412	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	341	MET	0	-0.089	-0.039	37.217	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	342	LYN	0	-0.013	0.018	33.331	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	343	LYS	1	0.874	0.917	38.372	0.053	0.053	0.000	0.000	0.000	0.000
197	A	344	GLY	0	0.043	0.019	38.840	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	345	GLU	-1	-0.786	-0.869	34.968	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	346	VAL	0	0.005	0.000	36.083	0.004	0.004	0.000	0.000	0.000	0.000
200	A	347	ALA	0	0.006	0.000	35.358	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	348	LEU	0	-0.005	0.010	34.891	0.004	0.004	0.000	0.000	0.000	0.000
202	A	349	VAL	0	0.000	-0.006	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	350	THR	0	-0.010	-0.003	36.778	0.006	0.006	0.000	0.000	0.000	0.000
204	A	351	ILE	0	0.006	0.007	39.325	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	352	PRO	0	0.001	0.028	41.749	0.004	0.004	0.000	0.000	0.000	0.000
206	A	353	PRO	0	0.058	0.019	43.975	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	354	GLU	-1	-0.842	-0.924	45.581	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	355	TYR	0	-0.024	-0.024	44.433	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	356	ALA	0	-0.025	-0.015	46.727	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	357	TYR	0	0.060	0.018	48.627	0.000	0.000	0.000	0.000	0.000	0.000
211	A	358	GLY	0	0.020	0.020	50.958	0.001	0.001	0.000	0.000	0.000	0.000
212	A	359	SER	0	-0.014	-0.017	52.430	0.001	0.001	0.000	0.000	0.000	0.000
213	A	360	THR	0	-0.028	-0.014	54.805	0.002	0.002	0.000	0.000	0.000	0.000
214	A	361	GLU	-1	-0.823	-0.881	54.956	0.002	0.002	0.000	0.000	0.000	0.000
215	A	362	SER	0	0.004	0.002	53.914	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	363	LYS	1	0.786	0.873	55.343	0.000	0.000	0.000	0.000	0.000	0.000
217	A	364	GLN	0	0.039	0.004	52.270	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	365	ASP	-1	-0.903	-0.941	52.729	0.002	0.002	0.000	0.000	0.000	0.000
219	A	366	ALA	0	-0.038	-0.019	51.992	0.002	0.002	0.000	0.000	0.000	0.000
220	A	367	ILE	0	-0.046	-0.028	54.127	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	368	VAL	0	0.037	0.030	50.044	0.002	0.002	0.000	0.000	0.000	0.000
222	A	369	PRO	0	-0.003	-0.009	50.508	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	370	PRO	0	-0.004	0.008	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	371	ASN	0	-0.046	-0.033	50.210	0.000	0.000	0.000	0.000	0.000	0.000
225	A	372	SER	0	-0.021	-0.014	47.749	0.001	0.001	0.000	0.000	0.000	0.000
226	A	373	THR	0	-0.071	-0.035	42.309	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	374	VAL	0	-0.018	-0.022	43.934	0.003	0.003	0.000	0.000	0.000	0.000
228	A	375	ILE	0	-0.012	-0.006	38.495	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	376	TYR	0	0.029	-0.002	41.741	0.002	0.002	0.000	0.000	0.000	0.000
230	A	377	GLU	-1	-0.956	-0.964	39.009	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	378	VAL	0	-0.010	-0.016	40.329	0.001	0.001	0.000	0.000	0.000	0.000
232	A	379	GLU	-1	-0.805	-0.900	40.142	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	380	LEU	0	-0.012	-0.002	41.064	0.001	0.001	0.000	0.000	0.000	0.000
234	A	381	VAL	0	-0.007	0.003	42.654	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	382	SER	0	-0.082	-0.054	44.872	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	383	PHE	0	0.028	0.005	42.251	0.001	0.001	0.000	0.000	0.000	0.000
237	A	384	VAL	0	-0.031	-0.007	47.733	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	385	LYS	1	0.835	0.906	44.793	0.067	0.067	0.000	0.000	0.000	0.000
239	A	386	ASP	-1	-0.895	-0.924	49.443	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:THR)