FMO DATABASE

FMODB ID: M93JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2690801.340124
FMO2-HF: Nuclear repulsion	2600246.664869
FMO2-HF: Total energy	-90554.675255
FMO2-MP2: Total energy	-90822.762621

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.
-6.803	-1.953	0.329	-2.161	-3.016	-0.002

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 : 0.037 / q_NPA : 0.001

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	0.045	0.013	2.927	-4.004	-1.304	0.126	-1.416	-1.409	-0.004
4	A	151	ARG	1	0.868	0.935	4.978	2.209	2.278	-0.001	-0.009	-0.058	0.000
5	A	152	ASP	-1	-0.714	-0.841	8.648	-0.301	-0.301	0.000	0.000	0.000	0.000
6	A	153	ILE	0	-0.045	-0.021	11.022	0.061	0.061	0.000	0.000	0.000	0.000
7	A	154	ALA	0	-0.044	-0.026	13.452	0.052	0.052	0.000	0.000	0.000	0.000
8	A	155	LYS	1	0.842	0.936	15.275	0.309	0.309	0.000	0.000	0.000	0.000
9	A	156	ASP	-1	-0.704	-0.773	16.080	-0.164	-0.164	0.000	0.000	0.000	0.000
10	A	157	GLY	0	-0.094	-0.058	14.056	0.033	0.033	0.000	0.000	0.000	0.000
11	A	158	GLY	0	-0.034	-0.042	14.998	0.023	0.023	0.000	0.000	0.000	0.000
12	A	159	ILE	0	-0.002	-0.001	12.271	0.022	0.022	0.000	0.000	0.000	0.000
13	A	160	PHE	0	-0.006	0.014	8.391	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	161	LYS	1	0.815	0.896	7.678	1.171	1.171	0.000	0.000	0.000	0.000
15	A	162	LYS	1	0.955	0.979	2.773	-4.400	-3.197	0.193	-0.490	-0.906	0.003
16	A	163	ILE	0	-0.002	-0.007	3.778	0.573	0.850	-0.001	-0.047	-0.229	0.000
17	A	164	LEU	0	-0.038	-0.019	3.564	-1.301	-0.700	0.012	-0.199	-0.414	-0.001
18	A	165	LYS	1	0.930	0.963	5.713	0.452	0.452	0.000	0.000	0.000	0.000
19	A	166	GLU	-1	-0.934	-0.962	7.071	-0.482	-0.482	0.000	0.000	0.000	0.000
20	A	167	GLY	0	0.002	-0.003	9.276	0.107	0.107	0.000	0.000	0.000	0.000
21	A	168	ASP	-1	-0.947	-0.979	12.880	-0.178	-0.178	0.000	0.000	0.000	0.000
22	A	169	LYS	1	0.869	0.928	16.018	0.146	0.146	0.000	0.000	0.000	0.000
23	A	170	TRP	0	-0.002	-0.015	14.976	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	171	GLU	-1	-0.893	-0.936	18.293	-0.188	-0.188	0.000	0.000	0.000	0.000
25	A	172	ASN	0	0.011	-0.004	16.220	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	173	PRO	0	-0.020	0.013	17.886	0.029	0.029	0.000	0.000	0.000	0.000
27	A	174	LYS	1	0.934	0.943	20.606	0.145	0.145	0.000	0.000	0.000	0.000
28	A	175	ASP	-1	-0.805	-0.920	23.399	-0.167	-0.167	0.000	0.000	0.000	0.000
29	A	176	PRO	0	-0.039	-0.045	25.309	0.003	0.003	0.000	0.000	0.000	0.000
30	A	177	ASP	-1	-0.779	-0.857	24.289	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	178	GLU	-1	-0.793	-0.885	25.915	-0.105	-0.105	0.000	0.000	0.000	0.000
32	A	179	VAL	0	-0.029	-0.032	20.875	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	180	PHE	0	0.018	0.029	22.031	0.011	0.011	0.000	0.000	0.000	0.000
34	A	181	VAL	0	-0.014	-0.018	18.190	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	182	LYS	1	0.900	0.968	18.095	0.162	0.162	0.000	0.000	0.000	0.000
36	A	183	TYR	0	-0.039	-0.052	16.648	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	184	GLU	-1	-0.829	-0.890	16.399	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	185	ALA	0	-0.019	-0.004	16.268	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	186	ARG	1	0.805	0.851	13.282	0.008	0.008	0.000	0.000	0.000	0.000
40	A	187	LEU	0	0.037	0.022	17.943	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	188	GLU	-1	-0.916	-0.980	16.595	0.004	0.004	0.000	0.000	0.000	0.000
42	A	189	ASP	-1	-0.906	-0.916	17.869	0.021	0.021	0.000	0.000	0.000	0.000
43	A	190	GLY	0	-0.035	-0.019	18.360	0.006	0.006	0.000	0.000	0.000	0.000
44	A	191	THR	0	-0.034	-0.039	19.330	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	192	VAL	0	0.015	0.012	20.314	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	193	VAL	0	-0.036	-0.024	21.340	0.000	0.000	0.000	0.000	0.000	0.000
47	A	194	SER	0	-0.016	-0.019	21.931	0.000	0.000	0.000	0.000	0.000	0.000
48	A	195	LYS	1	0.910	0.954	20.600	0.045	0.045	0.000	0.000	0.000	0.000
49	A	196	SER	0	-0.028	0.008	21.138	0.005	0.005	0.000	0.000	0.000	0.000
50	A	197	GLU	-1	-0.911	-0.955	21.161	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	198	GLY	0	-0.024	-0.046	22.703	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	199	VAL	0	-0.048	-0.007	22.617	0.012	0.012	0.000	0.000	0.000	0.000
53	A	200	GLU	-1	-0.842	-0.941	23.499	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	201	PHE	0	-0.037	-0.017	20.168	0.002	0.002	0.000	0.000	0.000	0.000
55	A	202	THR	0	0.032	0.029	25.150	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	203	VAL	0	-0.028	-0.018	21.564	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	204	LYS	1	0.867	0.938	23.974	0.103	0.103	0.000	0.000	0.000	0.000
58	A	205	ASP	-1	-0.878	-0.931	26.276	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	206	GLY	0	-0.088	-0.031	23.542	0.003	0.003	0.000	0.000	0.000	0.000
60	A	207	HIS	0	0.068	0.024	22.206	0.012	0.012	0.000	0.000	0.000	0.000
61	A	208	LEU	0	-0.041	0.003	19.866	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	209	CYS	0	-0.057	-0.026	20.205	0.007	0.007	0.000	0.000	0.000	0.000
63	A	210	PRO	0	0.067	0.027	21.117	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	211	ALA	0	0.034	0.003	15.879	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	212	LEU	0	-0.021	0.003	16.430	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	213	ALA	0	0.089	0.059	17.587	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	214	LYS	1	0.881	0.932	17.020	0.254	0.254	0.000	0.000	0.000	0.000
68	A	215	ALA	0	0.050	0.022	13.297	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	216	VAL	0	0.046	0.029	14.344	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	217	LYS	1	0.864	0.956	16.358	0.206	0.206	0.000	0.000	0.000	0.000
71	A	218	THR	0	-0.132	-0.091	12.898	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	219	MET	0	-0.127	-0.041	11.757	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	220	LYS	1	1.029	1.032	11.418	0.536	0.536	0.000	0.000	0.000	0.000
74	A	221	LYS	1	0.950	0.966	14.890	0.159	0.159	0.000	0.000	0.000	0.000
75	A	222	GLY	0	-0.002	0.007	15.260	0.006	0.006	0.000	0.000	0.000	0.000
76	A	223	GLU	-1	-0.807	-0.887	9.762	-0.973	-0.973	0.000	0.000	0.000	0.000
77	A	224	LYS	1	0.938	0.965	9.925	0.315	0.315	0.000	0.000	0.000	0.000
78	A	225	VAL	0	-0.046	-0.032	7.702	-0.271	-0.271	0.000	0.000	0.000	0.000
79	A	226	LEU	0	0.023	0.026	7.359	0.240	0.240	0.000	0.000	0.000	0.000
80	A	227	LEU	0	-0.018	-0.025	8.070	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	228	ALA	0	0.010	0.029	10.309	0.108	0.108	0.000	0.000	0.000	0.000
82	A	229	VAL	0	0.003	-0.018	11.859	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	230	LYS	1	0.985	0.998	15.210	0.172	0.172	0.000	0.000	0.000	0.000
84	A	231	PRO	0	0.053	0.043	18.171	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	232	GLN	0	0.015	0.000	20.957	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	233	TYR	0	-0.113	-0.126	18.203	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	234	GLY	0	0.014	0.006	19.937	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	235	PHE	0	0.037	-0.014	21.121	0.000	0.000	0.000	0.000	0.000	0.000
89	A	236	GLY	0	-0.014	0.011	23.895	0.007	0.007	0.000	0.000	0.000	0.000
90	A	237	GLU	-1	-0.903	-0.966	25.713	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	238	MET	0	-0.019	-0.017	28.869	0.006	0.006	0.000	0.000	0.000	0.000
92	A	239	GLY	0	0.014	0.031	26.790	0.005	0.005	0.000	0.000	0.000	0.000
93	A	240	ARG	1	0.828	0.892	25.186	0.063	0.063	0.000	0.000	0.000	0.000
94	A	241	PRO	0	0.033	0.031	28.829	0.004	0.004	0.000	0.000	0.000	0.000
95	A	242	ALA	0	0.004	-0.015	30.213	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	243	ALA	0	0.009	-0.008	30.993	0.000	0.000	0.000	0.000	0.000	0.000
97	A	244	GLY	0	0.041	0.059	30.014	0.002	0.002	0.000	0.000	0.000	0.000
98	A	245	GLU	-1	-0.902	-0.968	25.797	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	246	GLY	0	0.018	0.016	27.916	0.005	0.005	0.000	0.000	0.000	0.000
100	A	247	GLY	0	0.046	0.020	25.959	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	248	ALA	0	-0.053	-0.014	26.779	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	249	VAL	0	-0.043	-0.026	23.543	0.002	0.002	0.000	0.000	0.000	0.000
103	A	250	PRO	0	0.022	0.010	24.636	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	251	PRO	0	0.034	0.019	25.989	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	252	ASN	0	-0.065	-0.054	24.895	0.000	0.000	0.000	0.000	0.000	0.000
106	A	253	ALA	0	0.014	0.026	22.227	0.002	0.002	0.000	0.000	0.000	0.000
107	A	254	SER	0	-0.008	-0.010	17.092	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	255	LEU	0	-0.061	-0.031	17.097	0.012	0.012	0.000	0.000	0.000	0.000
109	A	256	VAL	0	-0.003	-0.012	12.077	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	257	ILE	0	-0.032	-0.018	13.037	0.008	0.008	0.000	0.000	0.000	0.000
111	A	258	ASP	-1	-0.823	-0.859	11.875	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	259	LEU	0	-0.020	-0.017	12.053	0.015	0.015	0.000	0.000	0.000	0.000
113	A	260	GLU	-1	-0.925	-0.971	12.392	-0.288	-0.288	0.000	0.000	0.000	0.000
114	A	261	LEU	0	0.003	0.014	14.586	0.042	0.042	0.000	0.000	0.000	0.000
115	A	262	VAL	0	-0.014	-0.002	16.565	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	263	SER	0	-0.031	-0.041	19.077	0.006	0.006	0.000	0.000	0.000	0.000
117	A	264	TRP	0	-0.001	0.004	18.644	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	265	LYS	1	0.881	0.967	23.792	0.106	0.106	0.000	0.000	0.000	0.000
119	A	266	THR	0	0.039	0.011	26.810	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	267	VAL	0	0.000	-0.003	27.850	0.011	0.011	0.000	0.000	0.000	0.000
121	A	268	THR	0	-0.091	-0.039	29.920	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	269	GLU	-1	-0.887	-0.950	31.850	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	270	ILE	0	-0.003	-0.013	34.659	0.000	0.000	0.000	0.000	0.000	0.000
124	A	271	GLY	0	0.016	-0.001	38.047	0.001	0.001	0.000	0.000	0.000	0.000
125	A	272	ASP	-1	-0.926	-0.961	39.504	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	273	ASP	-1	-0.814	-0.875	40.078	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	274	LYS	1	0.826	0.909	33.274	0.084	0.084	0.000	0.000	0.000	0.000
128	A	275	LYS	1	0.891	0.961	36.794	0.051	0.051	0.000	0.000	0.000	0.000
129	A	276	ILE	0	0.022	0.043	39.135	0.000	0.000	0.000	0.000	0.000	0.000
130	A	277	LEU	0	-0.039	0.001	33.662	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	278	LYS	1	0.913	0.980	34.355	0.079	0.079	0.000	0.000	0.000	0.000
132	A	279	LYS	1	0.824	0.899	30.412	0.085	0.085	0.000	0.000	0.000	0.000
133	A	280	VAL	0	0.016	0.012	31.041	0.005	0.005	0.000	0.000	0.000	0.000
134	A	281	LEU	0	-0.058	-0.034	31.112	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	282	LYS	1	0.943	0.971	32.225	0.052	0.052	0.000	0.000	0.000	0.000
136	A	283	GLU	-1	-0.945	-0.979	29.579	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	284	GLY	0	0.028	0.019	32.892	0.004	0.004	0.000	0.000	0.000	0.000
138	A	285	GLU	-1	-1.022	-1.038	34.570	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	286	GLY	0	-0.042	-0.002	35.298	0.001	0.001	0.000	0.000	0.000	0.000
140	A	287	TYR	0	-0.045	-0.045	33.890	0.003	0.003	0.000	0.000	0.000	0.000
141	A	288	GLU	-1	-0.854	-0.906	36.723	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	289	ARG	1	0.828	0.920	34.056	0.065	0.065	0.000	0.000	0.000	0.000
143	A	290	PRO	0	0.051	0.022	41.514	0.002	0.002	0.000	0.000	0.000	0.000
144	A	291	ASN	0	-0.010	-0.005	44.211	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	292	GLU	-1	-0.903	-0.964	46.489	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	293	GLY	0	0.049	0.039	49.151	0.001	0.001	0.000	0.000	0.000	0.000
147	A	294	ALA	0	-0.057	-0.032	48.450	0.001	0.001	0.000	0.000	0.000	0.000
148	A	295	VAL	0	0.010	0.021	50.424	0.000	0.000	0.000	0.000	0.000	0.000
149	A	296	VAL	0	-0.034	-0.019	46.672	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	297	THR	0	-0.018	-0.005	48.319	0.001	0.001	0.000	0.000	0.000	0.000
151	A	298	VAL	0	0.035	0.011	45.339	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	299	LYS	1	0.899	0.980	44.965	0.039	0.039	0.000	0.000	0.000	0.000
153	A	300	ILE	0	-0.011	-0.015	44.984	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	301	THR	0	-0.011	-0.013	44.212	0.002	0.002	0.000	0.000	0.000	0.000
155	A	302	GLY	0	0.014	0.030	44.513	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	303	LYS	1	0.861	0.909	42.083	0.048	0.048	0.000	0.000	0.000	0.000
157	A	304	LEU	0	0.009	-0.009	44.444	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	305	GLN	0	-0.015	-0.009	39.323	0.000	0.000	0.000	0.000	0.000	0.000
159	A	306	ASP	-1	-0.839	-0.886	41.121	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	307	GLY	0	-0.044	-0.042	42.564	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	308	THR	0	-0.024	-0.007	43.533	0.001	0.001	0.000	0.000	0.000	0.000
162	A	309	VAL	0	0.046	0.020	45.990	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	310	PHE	0	-0.019	-0.005	46.779	0.001	0.001	0.000	0.000	0.000	0.000
164	A	311	LEU	0	0.034	0.022	49.334	0.002	0.002	0.000	0.000	0.000	0.000
165	A	312	LYS	1	0.895	0.948	48.845	0.029	0.029	0.000	0.000	0.000	0.000
166	A	313	LYS	1	0.925	0.982	49.623	0.032	0.032	0.000	0.000	0.000	0.000
167	A	314	GLY	0	0.079	0.033	49.711	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	315	HIS	0	-0.047	-0.034	46.941	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	316	ASP	-1	-0.873	-0.934	47.821	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	317	GLU	-1	-0.905	-0.952	50.633	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	318	GLN	0	-0.104	-0.061	51.966	0.000	0.000	0.000	0.000	0.000	0.000
172	A	319	GLU	-1	-0.939	-0.965	54.653	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	320	PRO	0	0.031	0.006	53.049	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	321	PHE	0	-0.034	-0.017	50.035	0.001	0.001	0.000	0.000	0.000	0.000
175	A	322	GLU	-1	-0.912	-0.974	51.370	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	323	PHE	0	-0.057	-0.036	47.361	0.000	0.000	0.000	0.000	0.000	0.000
177	A	324	LYS	1	0.930	0.978	51.841	0.027	0.027	0.000	0.000	0.000	0.000
178	A	325	THR	0	-0.068	-0.043	47.380	0.000	0.000	0.000	0.000	0.000	0.000
179	A	326	ASP	-1	-0.886	-0.961	49.949	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	327	GLU	-1	-0.924	-0.967	51.292	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	328	GLU	-1	-0.950	-0.976	52.944	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	329	ALA	0	-0.038	-0.005	53.072	0.001	0.001	0.000	0.000	0.000	0.000
183	A	330	VAL	0	-0.117	-0.058	48.868	0.000	0.000	0.000	0.000	0.000	0.000
184	A	331	ILE	0	-0.011	0.010	46.989	0.000	0.000	0.000	0.000	0.000	0.000
185	A	332	GLU	-1	-0.792	-0.898	46.572	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	333	GLY	0	-0.009	-0.036	44.123	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	334	LEU	0	-0.062	-0.029	43.405	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.777	-0.880	44.970	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	336	ARG	1	0.979	0.977	42.688	0.048	0.048	0.000	0.000	0.000	0.000
190	A	337	ALA	0	-0.010	0.002	40.314	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	338	VAL	0	0.049	0.029	40.486	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	339	LEU	0	0.011	0.013	42.398	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	340	ASN	0	-0.123	-0.086	37.346	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	341	MET	0	-0.095	-0.039	37.296	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	342	LYN	0	0.031	0.037	33.414	0.003	0.003	0.000	0.000	0.000	0.000
196	A	343	LYS	1	0.996	1.002	38.735	0.036	0.036	0.000	0.000	0.000	0.000
197	A	344	GLY	0	0.009	0.009	39.045	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	345	GLU	-1	-0.799	-0.914	35.396	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	346	VAL	0	-0.004	0.002	36.312	0.003	0.003	0.000	0.000	0.000	0.000
200	A	347	ALA	0	-0.028	-0.028	35.727	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	348	LEU	0	0.021	0.006	34.923	0.003	0.003	0.000	0.000	0.000	0.000
202	A	349	VAL	0	-0.019	-0.019	36.475	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	350	THR	0	-0.057	-0.019	37.426	0.002	0.002	0.000	0.000	0.000	0.000
204	A	351	ILE	0	0.002	-0.001	39.279	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	352	PRO	0	-0.007	0.009	41.373	0.001	0.001	0.000	0.000	0.000	0.000
206	A	353	PRO	0	0.068	0.015	43.825	0.001	0.001	0.000	0.000	0.000	0.000
207	A	354	GLU	-1	-0.866	-0.933	44.931	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	355	TYR	0	-0.082	-0.087	43.402	0.000	0.000	0.000	0.000	0.000	0.000
209	A	356	ALA	0	0.014	-0.006	46.671	0.000	0.000	0.000	0.000	0.000	0.000
210	A	357	TYR	0	0.047	0.048	48.592	0.001	0.001	0.000	0.000	0.000	0.000
211	A	358	GLY	0	0.025	0.033	50.529	0.002	0.002	0.000	0.000	0.000	0.000
212	A	359	SER	0	-0.016	-0.019	52.049	0.000	0.000	0.000	0.000	0.000	0.000
213	A	360	THR	0	-0.001	-0.004	54.439	0.002	0.002	0.000	0.000	0.000	0.000
214	A	361	GLU	-1	-0.858	-0.907	55.174	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	362	SER	0	-0.006	0.013	53.727	0.001	0.001	0.000	0.000	0.000	0.000
216	A	363	LYS	1	0.842	0.887	55.171	0.025	0.025	0.000	0.000	0.000	0.000
217	A	364	GLN	0	-0.006	-0.002	52.968	0.001	0.001	0.000	0.000	0.000	0.000
218	A	365	ASP	-1	-0.918	-0.944	52.980	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	366	ALA	0	-0.035	-0.024	52.160	0.001	0.001	0.000	0.000	0.000	0.000
220	A	367	ILE	0	-0.050	-0.025	54.026	0.000	0.000	0.000	0.000	0.000	0.000
221	A	368	VAL	0	0.022	0.018	49.839	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	369	PRO	0	-0.011	-0.007	50.298	0.001	0.001	0.000	0.000	0.000	0.000
223	A	370	PRO	0	0.005	0.010	51.634	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	371	ASN	0	-0.061	-0.050	49.801	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	372	SER	0	0.032	0.012	47.409	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	373	THR	0	-0.084	-0.033	41.140	0.000	0.000	0.000	0.000	0.000	0.000
227	A	374	VAL	0	-0.003	-0.005	44.002	0.001	0.001	0.000	0.000	0.000	0.000
228	A	375	ILE	0	0.022	0.008	38.706	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	376	TYR	0	-0.006	-0.047	41.588	0.003	0.003	0.000	0.000	0.000	0.000
230	A	377	GLU	-1	-0.950	-0.964	39.487	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	378	VAL	0	-0.010	-0.013	40.366	0.004	0.004	0.000	0.000	0.000	0.000
232	A	379	GLU	-1	-0.909	-0.955	40.420	-0.047	-0.047	0.000	0.000	0.000	0.000
233	A	380	LEU	0	-0.017	-0.002	41.346	0.003	0.003	0.000	0.000	0.000	0.000
234	A	381	VAL	0	-0.011	-0.004	42.496	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	382	SER	0	-0.062	-0.044	44.793	0.001	0.001	0.000	0.000	0.000	0.000
236	A	383	PHE	0	0.051	0.007	42.385	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	384	VAL	0	-0.021	-0.001	47.851	0.001	0.001	0.000	0.000	0.000	0.000
238	A	385	LYS	1	0.787	0.898	43.384	0.039	0.039	0.000	0.000	0.000	0.000
239	A	386	ASP	-1	-0.938	-0.950	49.364	-0.027	-0.027	0.000	0.000	0.000	0.000

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