FMO DATABASE

FMODB ID: G57Z1

Calculation Name: 4ZP4-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZP4

Chain ID: C

ChEMBL ID:

UniProt ID: P53762

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2836031.953734
FMO2-HF: Nuclear repulsion	2728830.003767
FMO2-HF: Total energy	-107201.949967
FMO2-MP2: Total energy	-107507.765763

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(C:98:GLU)

Summations of interaction energy for fragment #1(C:98:GLU)

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.
-264.753	-267.968	24.398	-10.575	-10.607	0.118

Interaction energy analysis for fragmet #1(C:98:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.717 / q_NPA : -0.850

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	C	100	ARG	1	0.891	0.921	1.765	-130.220	-134.025	24.392	-10.423	-10.163	0.118
4	C	101	ARG	1	1.001	1.018	3.465	-41.672	-41.082	0.006	-0.152	-0.444	0.000
5	C	102	ARG	1	0.949	0.961	5.504	-45.511	-45.511	0.000	0.000	0.000	0.000
6	C	103	ASN	0	0.033	0.019	7.060	-0.237	-0.237	0.000	0.000	0.000	0.000
7	C	104	LYS	1	1.029	1.022	8.921	-24.524	-24.524	0.000	0.000	0.000	0.000
8	C	105	MET	0	0.013	0.019	10.240	-2.599	-2.599	0.000	0.000	0.000	0.000
9	C	106	THR	0	-0.015	-0.012	11.818	-2.142	-2.142	0.000	0.000	0.000	0.000
10	C	107	ALA	0	0.049	0.043	13.274	-1.516	-1.516	0.000	0.000	0.000	0.000
11	C	108	TYR	0	0.017	0.020	12.344	-0.807	-0.807	0.000	0.000	0.000	0.000
12	C	109	ILE	0	-0.048	-0.038	15.932	-1.079	-1.079	0.000	0.000	0.000	0.000
13	C	110	THR	0	-0.042	-0.046	17.239	-0.810	-0.810	0.000	0.000	0.000	0.000
14	C	111	GLU	-1	-0.888	-0.920	18.639	15.448	15.448	0.000	0.000	0.000	0.000
15	C	112	LEU	0	-0.040	-0.016	19.892	-0.745	-0.745	0.000	0.000	0.000	0.000
16	C	113	SER	0	-0.113	-0.098	21.622	-0.649	-0.649	0.000	0.000	0.000	0.000
17	C	114	ASP	-1	-0.872	-0.933	22.922	13.634	13.634	0.000	0.000	0.000	0.000
18	C	115	MET	0	-0.015	-0.010	23.650	-0.640	-0.640	0.000	0.000	0.000	0.000
19	C	116	VAL	0	-0.018	0.008	26.346	-0.468	-0.468	0.000	0.000	0.000	0.000
20	C	117	PRO	0	0.097	0.040	28.703	0.050	0.050	0.000	0.000	0.000	0.000
21	C	118	THR	0	0.021	0.004	31.896	0.071	0.071	0.000	0.000	0.000	0.000
22	C	119	CYS	0	-0.035	-0.033	27.500	0.099	0.099	0.000	0.000	0.000	0.000
23	C	120	SER	0	-0.035	-0.005	28.675	0.188	0.188	0.000	0.000	0.000	0.000
24	C	121	ALA	0	-0.070	-0.024	29.678	-0.031	-0.031	0.000	0.000	0.000	0.000
25	C	122	LEU	0	-0.052	-0.019	29.419	-0.254	-0.254	0.000	0.000	0.000	0.000
26	C	123	ALA	0	0.003	0.008	31.168	0.169	0.169	0.000	0.000	0.000	0.000
27	C	124	ARG	1	0.951	0.971	27.742	-10.672	-10.672	0.000	0.000	0.000	0.000
28	C	125	LYS	1	0.958	0.981	19.911	-15.597	-15.597	0.000	0.000	0.000	0.000
29	C	126	PRO	0	0.038	0.022	25.389	0.214	0.214	0.000	0.000	0.000	0.000
30	C	127	ASP	-1	-0.789	-0.879	21.932	13.869	13.869	0.000	0.000	0.000	0.000
31	C	128	LYS	1	0.963	0.965	13.543	-19.726	-19.726	0.000	0.000	0.000	0.000
32	C	129	LEU	0	0.032	0.021	19.240	-0.096	-0.096	0.000	0.000	0.000	0.000
33	C	130	THR	0	-0.003	-0.034	21.784	-0.518	-0.518	0.000	0.000	0.000	0.000
34	C	131	ILE	0	0.052	0.032	22.034	-0.254	-0.254	0.000	0.000	0.000	0.000
35	C	132	LEU	0	0.002	-0.010	17.860	-0.099	-0.099	0.000	0.000	0.000	0.000
36	C	133	ARG	1	0.929	0.960	22.455	-11.283	-11.283	0.000	0.000	0.000	0.000
37	C	134	MET	0	-0.051	-0.006	25.912	-0.362	-0.362	0.000	0.000	0.000	0.000
38	C	135	ALA	0	0.050	0.031	23.954	-0.304	-0.304	0.000	0.000	0.000	0.000
39	C	136	VAL	0	-0.019	-0.007	24.568	-0.332	-0.332	0.000	0.000	0.000	0.000
40	C	137	SER	0	-0.030	-0.028	27.007	-0.395	-0.395	0.000	0.000	0.000	0.000
41	C	138	HIS	0	0.007	0.001	29.011	-0.394	-0.394	0.000	0.000	0.000	0.000
42	C	139	MET	0	-0.020	-0.003	24.352	-0.152	-0.152	0.000	0.000	0.000	0.000
43	C	140	LYS	1	0.902	0.950	30.303	-9.662	-9.662	0.000	0.000	0.000	0.000
44	C	141	SER	0	-0.065	-0.019	32.653	-0.305	-0.305	0.000	0.000	0.000	0.000
45	C	142	LEU	0	0.019	0.023	33.366	-0.377	-0.377	0.000	0.000	0.000	0.000
46	C	161	ASP	-1	-0.859	-0.948	37.011	7.955	7.955	0.000	0.000	0.000	0.000
47	C	162	GLN	0	-0.028	-0.019	38.857	-0.137	-0.137	0.000	0.000	0.000	0.000
48	C	163	GLU	-1	-0.910	-0.951	34.650	8.941	8.941	0.000	0.000	0.000	0.000
49	C	164	LEU	0	0.030	0.021	35.200	0.074	0.074	0.000	0.000	0.000	0.000
50	C	165	LYS	1	0.835	0.911	37.309	-6.984	-6.984	0.000	0.000	0.000	0.000
51	C	166	HIS	0	0.007	-0.006	39.367	-0.209	-0.209	0.000	0.000	0.000	0.000
52	C	167	LEU	0	0.024	0.022	33.291	0.024	0.024	0.000	0.000	0.000	0.000
53	C	168	ILE	0	-0.058	-0.026	37.174	0.015	0.015	0.000	0.000	0.000	0.000
54	C	169	LEU	0	-0.060	-0.030	39.216	-0.077	-0.077	0.000	0.000	0.000	0.000
55	C	170	GLU	-1	-0.942	-0.967	37.298	8.013	8.013	0.000	0.000	0.000	0.000
56	C	171	ALA	0	-0.068	-0.032	36.243	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	172	ALA	0	-0.066	-0.041	38.170	-0.072	-0.072	0.000	0.000	0.000	0.000
58	C	173	ASP	-1	-0.844	-0.912	40.869	6.950	6.950	0.000	0.000	0.000	0.000
59	C	174	GLY	0	-0.027	-0.048	42.963	-0.191	-0.191	0.000	0.000	0.000	0.000
60	C	175	PHE	0	-0.023	-0.008	44.304	0.062	0.062	0.000	0.000	0.000	0.000
61	C	176	LEU	0	-0.045	-0.019	44.017	-0.029	-0.029	0.000	0.000	0.000	0.000
62	C	177	PHE	0	0.001	-0.014	46.789	-0.113	-0.113	0.000	0.000	0.000	0.000
63	C	178	ILE	0	-0.041	-0.029	48.347	0.084	0.084	0.000	0.000	0.000	0.000
64	C	179	VAL	0	0.014	0.013	51.617	-0.100	-0.100	0.000	0.000	0.000	0.000
65	C	180	SER	0	0.007	-0.002	54.725	0.068	0.068	0.000	0.000	0.000	0.000
66	C	181	CYS	0	-0.063	-0.023	55.320	0.012	0.012	0.000	0.000	0.000	0.000
67	C	182	GLU	-1	-0.930	-0.933	57.865	4.973	4.973	0.000	0.000	0.000	0.000
68	C	183	THR	0	0.009	-0.035	61.216	-0.036	-0.036	0.000	0.000	0.000	0.000
69	C	184	GLY	0	0.043	0.028	59.048	-0.036	-0.036	0.000	0.000	0.000	0.000
70	C	185	ARG	1	0.872	0.973	59.523	-4.979	-4.979	0.000	0.000	0.000	0.000
71	C	186	VAL	0	0.035	0.013	55.106	0.098	0.098	0.000	0.000	0.000	0.000
72	C	187	VAL	0	-0.048	-0.028	53.543	-0.057	-0.057	0.000	0.000	0.000	0.000
73	C	188	TYR	0	-0.021	-0.016	48.229	0.069	0.069	0.000	0.000	0.000	0.000
74	C	189	VAL	0	0.035	0.029	51.455	0.034	0.034	0.000	0.000	0.000	0.000
75	C	190	SER	0	0.026	0.033	46.927	-0.069	-0.069	0.000	0.000	0.000	0.000
76	C	191	ASP	-1	-0.746	-0.879	47.975	6.581	6.581	0.000	0.000	0.000	0.000
77	C	192	SER	0	0.036	0.001	46.383	-0.015	-0.015	0.000	0.000	0.000	0.000
78	C	193	VAL	0	0.019	0.025	48.418	0.033	0.033	0.000	0.000	0.000	0.000
79	C	194	THR	0	-0.049	-0.024	51.310	-0.113	-0.113	0.000	0.000	0.000	0.000
80	C	195	PRO	0	-0.055	-0.019	47.941	-0.072	-0.072	0.000	0.000	0.000	0.000
81	C	196	VAL	0	0.006	0.024	46.988	-0.010	-0.010	0.000	0.000	0.000	0.000
82	C	197	LEU	0	-0.031	-0.033	49.655	-0.042	-0.042	0.000	0.000	0.000	0.000
83	C	198	ASN	0	-0.030	-0.018	53.228	-0.113	-0.113	0.000	0.000	0.000	0.000
84	C	199	GLN	0	0.010	-0.015	54.765	-0.148	-0.148	0.000	0.000	0.000	0.000
85	C	200	PRO	0	0.032	0.029	55.271	0.095	0.095	0.000	0.000	0.000	0.000
86	C	201	GLN	0	0.023	-0.010	51.904	-0.061	-0.061	0.000	0.000	0.000	0.000
87	C	202	SER	0	-0.022	-0.021	55.800	0.005	0.005	0.000	0.000	0.000	0.000
88	C	203	GLU	-1	-0.874	-0.922	59.202	5.040	5.040	0.000	0.000	0.000	0.000
89	C	204	TRP	0	0.051	0.014	54.161	0.005	0.005	0.000	0.000	0.000	0.000
90	C	205	PHE	0	-0.034	-0.004	57.946	-0.011	-0.011	0.000	0.000	0.000	0.000
91	C	206	GLY	0	-0.001	0.006	59.421	-0.073	-0.073	0.000	0.000	0.000	0.000
92	C	207	SER	0	-0.033	-0.011	60.590	-0.085	-0.085	0.000	0.000	0.000	0.000
93	C	208	THR	0	-0.020	-0.042	60.921	0.084	0.084	0.000	0.000	0.000	0.000
94	C	209	LEU	0	0.029	0.020	54.837	-0.019	-0.019	0.000	0.000	0.000	0.000
95	C	210	TYR	0	0.017	-0.018	58.765	0.038	0.038	0.000	0.000	0.000	0.000
96	C	211	ASP	-1	-0.833	-0.924	61.368	4.957	4.957	0.000	0.000	0.000	0.000
97	C	212	GLN	0	-0.039	-0.001	58.033	-0.010	-0.010	0.000	0.000	0.000	0.000
98	C	213	VAL	0	-0.034	-0.017	56.653	0.100	0.100	0.000	0.000	0.000	0.000
99	C	214	HIS	0	0.009	0.009	59.151	-0.076	-0.076	0.000	0.000	0.000	0.000
100	C	215	PRO	0	0.024	0.005	61.162	0.019	0.019	0.000	0.000	0.000	0.000
101	C	216	ASP	-1	-0.836	-0.911	62.314	4.954	4.954	0.000	0.000	0.000	0.000
102	C	217	ASP	-1	-0.829	-0.911	57.921	5.562	5.562	0.000	0.000	0.000	0.000
103	C	218	VAL	0	0.033	0.009	59.516	0.078	0.078	0.000	0.000	0.000	0.000
104	C	219	ASP	-1	-0.786	-0.877	61.112	4.959	4.959	0.000	0.000	0.000	0.000
105	C	220	LYS	1	0.873	0.942	55.297	-5.615	-5.615	0.000	0.000	0.000	0.000
106	C	221	LEU	0	-0.023	-0.008	55.651	0.096	0.096	0.000	0.000	0.000	0.000
107	C	222	ARG	1	0.895	0.919	57.603	-4.894	-4.894	0.000	0.000	0.000	0.000
108	C	223	GLU	-1	-1.003	-0.991	57.974	5.317	5.317	0.000	0.000	0.000	0.000
109	C	224	GLN	0	-0.045	-0.029	51.864	0.184	0.184	0.000	0.000	0.000	0.000
110	C	225	LEU	0	-0.062	-0.023	54.296	0.114	0.114	0.000	0.000	0.000	0.000
111	C	226	SER	0	0.005	0.011	56.218	-0.056	-0.056	0.000	0.000	0.000	0.000
112	C	227	THR	0	0.006	-0.002	55.399	0.084	0.084	0.000	0.000	0.000	0.000
113	C	228	SER	0	-0.030	-0.007	51.755	0.003	0.003	0.000	0.000	0.000	0.000
114	C	259	SER	0	0.033	0.012	47.191	-0.033	-0.033	0.000	0.000	0.000	0.000
115	C	260	ARG	1	0.917	0.961	40.404	-7.338	-7.338	0.000	0.000	0.000	0.000
116	C	261	ARG	1	0.905	0.957	46.410	-6.112	-6.112	0.000	0.000	0.000	0.000
117	C	262	SER	0	-0.021	-0.017	45.785	0.180	0.180	0.000	0.000	0.000	0.000
118	C	263	PHE	0	-0.023	0.002	47.903	-0.069	-0.069	0.000	0.000	0.000	0.000
119	C	264	ILE	0	0.050	0.021	48.320	0.091	0.091	0.000	0.000	0.000	0.000
120	C	265	CYS	0	-0.069	-0.016	51.485	-0.132	-0.132	0.000	0.000	0.000	0.000
121	C	266	ARG	1	0.818	0.910	53.866	-5.247	-5.247	0.000	0.000	0.000	0.000
122	C	267	MET	0	0.028	0.008	52.421	-0.086	-0.086	0.000	0.000	0.000	0.000
123	C	268	ARG	1	0.841	0.915	56.607	-5.165	-5.165	0.000	0.000	0.000	0.000
124	C	269	CYS	0	-0.038	0.006	56.656	0.107	0.107	0.000	0.000	0.000	0.000
125	C	270	GLY	0	-0.017	-0.003	57.774	-0.142	-0.142	0.000	0.000	0.000	0.000
126	C	301	PRO	0	0.013	-0.018	64.439	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	302	HIS	0	-0.007	0.016	57.305	-0.044	-0.044	0.000	0.000	0.000	0.000
128	C	303	PHE	0	0.025	-0.004	58.101	0.023	0.023	0.000	0.000	0.000	0.000
129	C	304	VAL	0	0.037	0.024	52.817	0.035	0.035	0.000	0.000	0.000	0.000
130	C	305	VAL	0	-0.023	-0.017	50.777	-0.028	-0.028	0.000	0.000	0.000	0.000
131	C	306	VAL	0	0.000	0.004	49.243	0.147	0.147	0.000	0.000	0.000	0.000
132	C	307	HIS	0	-0.002	0.001	45.871	-0.010	-0.010	0.000	0.000	0.000	0.000
133	C	308	CYS	0	0.000	0.010	46.688	0.083	0.083	0.000	0.000	0.000	0.000
134	C	309	THR	0	-0.018	-0.011	42.846	0.043	0.043	0.000	0.000	0.000	0.000
135	C	310	GLY	0	0.060	0.015	45.145	0.012	0.012	0.000	0.000	0.000	0.000
136	C	311	TYR	0	-0.072	-0.043	43.913	0.046	0.046	0.000	0.000	0.000	0.000
137	C	312	ILE	0	0.039	0.015	47.002	-0.058	-0.058	0.000	0.000	0.000	0.000
138	C	313	LYS	1	0.920	0.969	45.332	-6.551	-6.551	0.000	0.000	0.000	0.000
139	C	314	ALA	0	0.031	0.008	49.469	-0.123	-0.123	0.000	0.000	0.000	0.000
140	C	315	TRP	0	-0.014	-0.030	51.083	0.065	0.065	0.000	0.000	0.000	0.000
141	C	334	LYS	1	0.985	0.983	57.301	-5.266	-5.266	0.000	0.000	0.000	0.000
142	C	335	PHE	0	0.029	0.026	52.792	0.103	0.103	0.000	0.000	0.000	0.000
143	C	336	CYS	0	0.004	-0.004	52.447	-0.098	-0.098	0.000	0.000	0.000	0.000
144	C	337	LEU	0	0.035	0.032	49.637	0.110	0.110	0.000	0.000	0.000	0.000
145	C	338	VAL	0	-0.037	-0.006	45.746	-0.029	-0.029	0.000	0.000	0.000	0.000
146	C	339	ALA	0	0.001	-0.016	46.546	0.111	0.111	0.000	0.000	0.000	0.000
147	C	340	ILE	0	0.042	0.021	41.739	-0.019	-0.019	0.000	0.000	0.000	0.000
148	C	341	GLY	0	0.007	0.007	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	342	ARG	1	0.887	0.947	42.518	-7.220	-7.220	0.000	0.000	0.000	0.000
150	C	343	LEU	0	0.015	0.019	45.783	-0.081	-0.081	0.000	0.000	0.000	0.000
151	C	344	GLN	0	0.031	0.018	44.214	0.284	0.284	0.000	0.000	0.000	0.000
152	C	345	VAL	0	0.045	0.027	45.219	-0.150	-0.150	0.000	0.000	0.000	0.000
153	C	346	THR	0	-0.041	-0.034	46.412	0.110	0.110	0.000	0.000	0.000	0.000
154	C	347	SER	0	0.023	0.033	48.749	-0.189	-0.189	0.000	0.000	0.000	0.000
155	C	361	THR	0	0.013	-0.010	68.090	0.010	0.010	0.000	0.000	0.000	0.000
156	C	362	GLU	-1	-0.873	-0.922	63.595	5.078	5.078	0.000	0.000	0.000	0.000
157	C	363	PHE	0	-0.007	0.005	66.389	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	364	ILE	0	0.020	0.014	60.416	0.003	0.003	0.000	0.000	0.000	0.000
159	C	365	SER	0	-0.016	-0.031	64.322	-0.058	-0.058	0.000	0.000	0.000	0.000
160	C	366	ARG	1	0.894	0.971	58.286	-5.354	-5.354	0.000	0.000	0.000	0.000
161	C	367	HIS	0	0.027	0.017	63.268	-0.069	-0.069	0.000	0.000	0.000	0.000
162	C	368	ASN	0	0.040	0.033	63.145	0.084	0.084	0.000	0.000	0.000	0.000
163	C	369	ILE	0	0.039	0.003	61.290	-0.032	-0.032	0.000	0.000	0.000	0.000
164	C	370	GLU	-1	-0.871	-0.942	64.455	4.852	4.852	0.000	0.000	0.000	0.000
165	C	371	GLY	0	0.015	0.005	67.429	-0.082	-0.082	0.000	0.000	0.000	0.000
166	C	372	ILE	0	-0.050	-0.018	68.881	-0.055	-0.055	0.000	0.000	0.000	0.000
167	C	373	PHE	0	0.000	0.013	67.725	0.096	0.096	0.000	0.000	0.000	0.000
168	C	374	THR	0	0.003	-0.003	63.863	-0.046	-0.046	0.000	0.000	0.000	0.000
169	C	375	PHE	0	-0.004	-0.023	62.237	0.039	0.039	0.000	0.000	0.000	0.000
170	C	376	VAL	0	0.012	0.007	65.627	0.008	0.008	0.000	0.000	0.000	0.000
171	C	377	ASP	-1	-0.807	-0.882	64.801	4.972	4.972	0.000	0.000	0.000	0.000
172	C	378	HIS	0	0.078	0.028	66.677	-0.076	-0.076	0.000	0.000	0.000	0.000
173	C	379	ARG	1	0.872	0.939	62.943	-5.101	-5.101	0.000	0.000	0.000	0.000
174	C	380	CYS	0	-0.044	0.000	69.879	-0.032	-0.032	0.000	0.000	0.000	0.000
175	C	381	VAL	0	0.007	0.001	71.540	-0.064	-0.064	0.000	0.000	0.000	0.000
176	C	382	ALA	0	-0.071	-0.032	72.403	-0.062	-0.062	0.000	0.000	0.000	0.000
177	C	383	THR	0	-0.069	-0.029	71.215	-0.021	-0.021	0.000	0.000	0.000	0.000
178	C	384	VAL	0	0.003	-0.003	73.647	-0.040	-0.040	0.000	0.000	0.000	0.000
179	C	385	GLY	0	0.052	0.040	76.233	-0.066	-0.066	0.000	0.000	0.000	0.000
180	C	386	TYR	0	-0.091	-0.061	75.498	-0.070	-0.070	0.000	0.000	0.000	0.000
181	C	387	GLN	0	0.042	0.014	75.022	0.106	0.106	0.000	0.000	0.000	0.000
182	C	388	PRO	0	0.046	0.018	70.417	-0.018	-0.018	0.000	0.000	0.000	0.000
183	C	389	GLN	0	0.065	-0.005	72.331	0.030	0.030	0.000	0.000	0.000	0.000
184	C	390	GLU	-1	-0.866	-0.902	74.024	4.070	4.070	0.000	0.000	0.000	0.000
185	C	391	LEU	0	-0.033	-0.011	72.327	-0.028	-0.028	0.000	0.000	0.000	0.000
186	C	392	LEU	0	-0.011	0.000	68.131	0.028	0.028	0.000	0.000	0.000	0.000
187	C	393	GLY	0	-0.015	-0.010	70.927	-0.063	-0.063	0.000	0.000	0.000	0.000
188	C	394	LYS	1	0.915	0.959	72.543	-4.192	-4.192	0.000	0.000	0.000	0.000
189	C	395	ASN	0	0.027	0.019	71.823	0.088	0.088	0.000	0.000	0.000	0.000
190	C	396	ILE	0	0.042	0.023	69.488	-0.069	-0.069	0.000	0.000	0.000	0.000
191	C	397	VAL	0	0.028	0.002	72.337	-0.044	-0.044	0.000	0.000	0.000	0.000
192	C	398	GLU	-1	-0.894	-0.947	74.712	4.151	4.151	0.000	0.000	0.000	0.000
193	C	399	PHE	0	-0.091	-0.037	75.567	-0.080	-0.080	0.000	0.000	0.000	0.000
194	C	400	CYS	0	-0.012	0.019	75.266	0.009	0.009	0.000	0.000	0.000	0.000
195	C	401	HIS	0	0.039	0.027	77.281	-0.027	-0.027	0.000	0.000	0.000	0.000
196	C	402	PRO	0	0.035	0.002	79.223	0.044	0.044	0.000	0.000	0.000	0.000
197	C	403	GLU	-1	-0.837	-0.894	80.334	3.978	3.978	0.000	0.000	0.000	0.000
198	C	404	ASP	-1	-0.775	-0.861	75.998	4.251	4.251	0.000	0.000	0.000	0.000
199	C	405	GLN	0	-0.064	-0.041	75.344	0.072	0.072	0.000	0.000	0.000	0.000
200	C	406	GLN	0	-0.060	-0.036	73.396	0.008	0.008	0.000	0.000	0.000	0.000
201	C	407	LEU	0	0.037	0.012	72.489	0.065	0.065	0.000	0.000	0.000	0.000
202	C	408	LEU	0	0.003	0.011	69.688	0.086	0.086	0.000	0.000	0.000	0.000
203	C	409	ARG	1	0.966	0.966	69.788	-4.370	-4.370	0.000	0.000	0.000	0.000
204	C	410	ASP	-1	-0.857	-0.917	69.182	4.657	4.657	0.000	0.000	0.000	0.000
205	C	411	SER	0	-0.020	-0.006	65.945	0.099	0.099	0.000	0.000	0.000	0.000
206	C	412	PHE	0	0.055	0.012	65.022	0.092	0.092	0.000	0.000	0.000	0.000
207	C	413	GLN	0	-0.012	0.001	64.364	0.020	0.020	0.000	0.000	0.000	0.000
208	C	414	GLN	0	-0.022	-0.011	62.977	0.139	0.139	0.000	0.000	0.000	0.000
209	C	415	VAL	0	0.022	0.039	59.988	0.101	0.101	0.000	0.000	0.000	0.000
210	C	416	VAL	0	0.029	0.010	58.990	0.109	0.109	0.000	0.000	0.000	0.000
211	C	417	LYS	1	0.851	0.925	58.369	-5.027	-5.027	0.000	0.000	0.000	0.000
212	C	418	LEU	0	-0.098	-0.042	57.016	0.082	0.082	0.000	0.000	0.000	0.000
213	C	419	LYS	1	0.891	0.953	51.293	-6.161	-6.161	0.000	0.000	0.000	0.000
214	C	420	GLY	0	-0.057	-0.020	52.883	0.122	0.122	0.000	0.000	0.000	0.000
215	C	421	GLN	0	-0.071	-0.039	53.734	-0.016	-0.016	0.000	0.000	0.000	0.000
216	C	422	VAL	0	-0.016	-0.005	55.459	-0.095	-0.095	0.000	0.000	0.000	0.000
217	C	423	LEU	0	-0.007	0.013	58.109	-0.023	-0.023	0.000	0.000	0.000	0.000
218	C	424	SER	0	-0.012	-0.026	61.558	-0.025	-0.025	0.000	0.000	0.000	0.000
219	C	425	VAL	0	-0.011	0.006	64.613	-0.024	-0.024	0.000	0.000	0.000	0.000
220	C	426	MET	0	-0.025	-0.028	68.364	-0.006	-0.006	0.000	0.000	0.000	0.000
221	C	427	PHE	0	-0.008	-0.009	70.311	-0.043	-0.043	0.000	0.000	0.000	0.000
222	C	428	ARG	1	0.755	0.825	74.607	-4.077	-4.077	0.000	0.000	0.000	0.000
223	C	429	PHE	0	0.032	0.008	73.126	-0.018	-0.018	0.000	0.000	0.000	0.000
224	C	430	ARG	1	0.820	0.923	76.686	-4.112	-4.112	0.000	0.000	0.000	0.000
225	C	431	SER	0	0.079	0.026	78.506	0.042	0.042	0.000	0.000	0.000	0.000
226	C	432	LYS	1	0.829	0.907	79.534	-4.072	-4.072	0.000	0.000	0.000	0.000
227	C	433	THR	0	-0.017	-0.015	81.147	-0.039	-0.039	0.000	0.000	0.000	0.000
228	C	434	ARG	1	0.891	0.938	83.186	-3.853	-3.853	0.000	0.000	0.000	0.000
229	C	435	GLU	-1	-0.920	-0.950	81.901	3.968	3.968	0.000	0.000	0.000	0.000
230	C	436	TRP	0	-0.004	-0.009	79.831	0.054	0.054	0.000	0.000	0.000	0.000
231	C	437	LEU	0	0.022	0.007	76.550	-0.003	-0.003	0.000	0.000	0.000	0.000
232	C	438	TRP	0	0.006	0.016	75.165	0.053	0.053	0.000	0.000	0.000	0.000
233	C	439	MET	0	-0.012	0.015	70.613	0.050	0.050	0.000	0.000	0.000	0.000
234	C	440	ARG	1	0.961	0.973	64.548	-5.005	-5.005	0.000	0.000	0.000	0.000
235	C	441	THR	0	-0.017	-0.004	66.199	0.010	0.010	0.000	0.000	0.000	0.000
236	C	442	SER	0	-0.037	-0.005	61.125	0.003	0.003	0.000	0.000	0.000	0.000
237	C	443	SER	0	-0.014	-0.022	60.949	0.010	0.010	0.000	0.000	0.000	0.000
238	C	444	PHE	0	0.057	0.006	54.448	0.024	0.024	0.000	0.000	0.000	0.000
239	C	445	THR	0	0.029	0.013	55.730	-0.069	-0.069	0.000	0.000	0.000	0.000
240	C	446	PHE	0	-0.019	-0.014	51.386	0.116	0.116	0.000	0.000	0.000	0.000
241	C	447	GLN	0	0.075	0.043	51.038	-0.198	-0.198	0.000	0.000	0.000	0.000
242	C	448	ASN	0	-0.024	-0.003	49.475	0.251	0.251	0.000	0.000	0.000	0.000
243	C	449	PRO	0	-0.002	-0.011	45.488	0.048	0.048	0.000	0.000	0.000	0.000
244	C	450	TYR	0	-0.055	-0.016	43.491	0.192	0.192	0.000	0.000	0.000	0.000
245	C	451	SER	0	0.011	-0.005	46.496	0.055	0.055	0.000	0.000	0.000	0.000
246	C	452	ASP	-1	-0.835	-0.912	48.338	6.399	6.399	0.000	0.000	0.000	0.000
247	C	453	GLU	-1	-0.899	-0.944	50.285	5.744	5.744	0.000	0.000	0.000	0.000
248	C	454	ILE	0	-0.079	-0.055	53.708	0.064	0.064	0.000	0.000	0.000	0.000
249	C	455	GLU	-1	-0.874	-0.933	53.701	5.819	5.819	0.000	0.000	0.000	0.000
250	C	456	TYR	0	-0.038	-0.035	55.515	-0.135	-0.135	0.000	0.000	0.000	0.000
251	C	457	ILE	0	0.012	0.018	58.602	0.109	0.109	0.000	0.000	0.000	0.000
252	C	458	ILE	0	-0.042	-0.010	56.356	-0.078	-0.078	0.000	0.000	0.000	0.000
253	C	459	CYS	0	-0.042	-0.017	60.630	0.052	0.052	0.000	0.000	0.000	0.000
254	C	460	THR	0	0.027	0.031	61.429	0.011	0.011	0.000	0.000	0.000	0.000
255	C	461	ASN	0	-0.058	-0.057	63.918	0.008	0.008	0.000	0.000	0.000	0.000
256	C	462	THR	0	-0.007	-0.031	65.739	-0.020	-0.020	0.000	0.000	0.000	0.000
257	C	463	ASN	0	0.027	0.009	68.467	-0.032	-0.032	0.000	0.000	0.000	0.000
258	C	464	VAL	0	-0.024	-0.012	70.767	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:98:GLU)