FMO DATABASE

FMODB ID: 7GRZK

Calculation Name: 4Y66-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: D

ChEMBL ID:

UniProt ID: E2RTU1

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1502564.916424
FMO2-HF: Nuclear repulsion	1418905.599639
FMO2-HF: Total energy	-83659.316785
FMO2-MP2: Total energy	-83898.687402

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(D:8:ALA)

Summations of interaction energy for fragment #1(D:8:ALA)

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.
-3.438	-1.253	7.866	-4.296	-5.753	-0.015

Interaction energy analysis for fragmet #1(D:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.008

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	D	10	ALA	0	0.073	0.027	3.593	-0.967	0.315	0.004	-0.531	-0.754	0.001
4	D	11	ALA	0	-0.034	-0.007	1.935	-1.554	-2.619	5.285	-2.077	-2.142	-0.003
5	D	12	VAL	0	-0.011	-0.005	3.530	-0.242	0.035	0.008	-0.006	-0.279	0.000
6	D	13	LYS	1	0.853	0.924	6.158	0.010	0.010	0.000	0.000	0.000	0.000
7	D	14	GLU	-1	-0.822	-0.915	7.386	0.649	0.649	0.000	0.000	0.000	0.000
8	D	15	LEU	0	-0.020	0.017	8.412	-0.020	-0.020	0.000	0.000	0.000	0.000
9	D	16	MET	0	-0.002	-0.018	10.197	-0.006	-0.006	0.000	0.000	0.000	0.000
10	D	17	GLN	0	0.014	0.030	11.745	0.040	0.040	0.000	0.000	0.000	0.000
11	D	18	THR	0	-0.056	-0.044	12.415	0.006	0.006	0.000	0.000	0.000	0.000
12	D	19	SER	0	-0.034	-0.014	14.371	0.007	0.007	0.000	0.000	0.000	0.000
13	D	20	ASN	0	0.082	0.048	15.896	-0.042	-0.042	0.000	0.000	0.000	0.000
14	D	21	LYS	1	0.932	0.973	17.897	0.097	0.097	0.000	0.000	0.000	0.000
15	D	22	PRO	0	0.040	0.023	16.944	-0.021	-0.021	0.000	0.000	0.000	0.000
16	D	23	GLN	0	-0.042	-0.028	13.288	-0.045	-0.045	0.000	0.000	0.000	0.000
17	D	24	ASN	0	0.053	0.034	15.906	-0.026	-0.026	0.000	0.000	0.000	0.000
18	D	25	VAL	0	0.057	0.018	11.358	-0.040	-0.040	0.000	0.000	0.000	0.000
19	D	26	GLN	0	0.008	0.005	12.090	-0.068	-0.068	0.000	0.000	0.000	0.000
20	D	27	THR	0	0.039	0.011	13.818	-0.012	-0.012	0.000	0.000	0.000	0.000
21	D	28	ALA	0	0.051	0.039	9.601	0.016	0.016	0.000	0.000	0.000	0.000
22	D	29	ILE	0	-0.026	0.014	8.243	-0.086	-0.086	0.000	0.000	0.000	0.000
23	D	30	ASN	0	-0.049	-0.036	10.533	0.037	0.037	0.000	0.000	0.000	0.000
24	D	31	ASN	0	-0.021	-0.022	12.081	0.071	0.071	0.000	0.000	0.000	0.000
25	D	32	THR	0	0.079	0.062	6.091	0.014	0.014	0.000	0.000	0.000	0.000
26	D	33	GLY	0	-0.017	0.000	8.061	0.064	0.064	0.000	0.000	0.000	0.000
27	D	34	SER	0	-0.053	-0.047	9.829	0.032	0.032	0.000	0.000	0.000	0.000
28	D	35	LYS	1	0.918	0.952	5.141	0.494	0.494	0.000	0.000	0.000	0.000
29	D	36	TYR	0	0.024	0.009	2.704	-2.723	-1.032	2.569	-1.682	-2.578	-0.013
30	D	37	GLY	0	0.071	0.038	6.583	0.194	0.194	0.000	0.000	0.000	0.000
31	D	38	LYS	1	0.919	0.940	8.631	0.239	0.239	0.000	0.000	0.000	0.000
32	D	39	THR	0	0.064	0.020	10.917	-0.061	-0.061	0.000	0.000	0.000	0.000
33	D	40	THR	0	0.021	0.017	5.290	0.155	0.155	0.000	0.000	0.000	0.000
34	D	41	VAL	0	-0.025	-0.007	6.662	-0.263	-0.263	0.000	0.000	0.000	0.000
35	D	42	GLN	0	0.003	-0.001	7.573	0.002	0.002	0.000	0.000	0.000	0.000
36	D	43	LYS	1	0.823	0.901	6.586	0.453	0.453	0.000	0.000	0.000	0.000
37	D	44	ALA	0	0.007	0.012	5.791	0.069	0.069	0.000	0.000	0.000	0.000
38	D	45	LEU	0	-0.005	-0.006	7.811	0.160	0.160	0.000	0.000	0.000	0.000
39	D	46	ASP	-1	-0.821	-0.896	11.035	-0.177	-0.177	0.000	0.000	0.000	0.000
40	D	47	GLU	-1	-0.833	-0.899	8.044	-0.270	-0.270	0.000	0.000	0.000	0.000
41	D	48	LEU	0	-0.020	-0.019	8.976	0.083	0.083	0.000	0.000	0.000	0.000
42	D	49	VAL	0	-0.016	-0.002	12.388	0.058	0.058	0.000	0.000	0.000	0.000
43	D	50	ALA	0	-0.032	-0.012	14.598	0.035	0.035	0.000	0.000	0.000	0.000
44	D	51	GLN	0	-0.050	-0.026	10.619	0.061	0.061	0.000	0.000	0.000	0.000
45	D	52	ASN	0	-0.016	-0.002	15.900	0.012	0.012	0.000	0.000	0.000	0.000
46	D	53	LEU	0	0.044	0.029	12.504	0.018	0.018	0.000	0.000	0.000	0.000
47	D	54	CYS	0	-0.110	-0.047	13.558	-0.047	-0.047	0.000	0.000	0.000	0.000
48	D	55	ILE	0	0.038	0.029	15.871	0.018	0.018	0.000	0.000	0.000	0.000
49	D	56	TYR	0	-0.026	-0.030	18.056	-0.011	-0.011	0.000	0.000	0.000	0.000
50	D	65	LEU	0	-0.010	-0.004	18.520	-0.003	-0.003	0.000	0.000	0.000	0.000
51	D	66	TYR	0	-0.045	-0.050	14.975	0.008	0.008	0.000	0.000	0.000	0.000
52	D	67	LEU	0	-0.017	-0.010	16.861	-0.007	-0.007	0.000	0.000	0.000	0.000
53	D	68	TRP	0	0.126	0.055	12.534	-0.010	-0.010	0.000	0.000	0.000	0.000
54	D	69	ASN	0	0.004	0.006	16.291	0.008	0.008	0.000	0.000	0.000	0.000
55	D	70	GLN	0	-0.026	-0.050	19.097	0.028	0.028	0.000	0.000	0.000	0.000
56	D	71	ASN	0	-0.058	-0.030	21.860	0.014	0.014	0.000	0.000	0.000	0.000
57	D	72	LEU	0	-0.036	-0.009	17.869	0.008	0.008	0.000	0.000	0.000	0.000
58	D	73	LEU	0	-0.079	-0.026	19.602	0.015	0.015	0.000	0.000	0.000	0.000
59	D	74	GLU	-1	-0.924	-0.967	23.087	0.057	0.057	0.000	0.000	0.000	0.000
60	D	75	VAL	0	-0.027	-0.010	26.310	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	76	LEU	0	-0.025	-0.004	29.305	0.002	0.002	0.000	0.000	0.000	0.000
62	D	77	SER	0	-0.011	-0.026	31.754	-0.005	-0.005	0.000	0.000	0.000	0.000
63	D	78	ASP	-1	-0.891	-0.956	35.425	0.005	0.005	0.000	0.000	0.000	0.000
64	D	79	ALA	0	0.032	0.010	37.759	0.000	0.000	0.000	0.000	0.000	0.000
65	D	80	GLN	0	0.050	0.042	33.439	-0.002	-0.002	0.000	0.000	0.000	0.000
66	D	81	LEU	0	0.016	0.016	32.502	0.002	0.002	0.000	0.000	0.000	0.000
67	D	82	MET	0	0.016	0.009	35.082	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	83	GLU	-1	-0.909	-0.948	37.263	0.023	0.023	0.000	0.000	0.000	0.000
69	D	84	VAL	0	0.010	0.003	31.334	0.001	0.001	0.000	0.000	0.000	0.000
70	D	85	ASN	0	-0.066	-0.050	34.690	-0.002	-0.002	0.000	0.000	0.000	0.000
71	D	86	ALA	0	0.016	0.026	36.405	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	87	GLN	0	0.008	-0.001	34.151	0.000	0.000	0.000	0.000	0.000	0.000
73	D	88	ILE	0	-0.007	-0.007	31.221	0.000	0.000	0.000	0.000	0.000	0.000
74	D	89	ASN	0	-0.045	-0.033	34.870	-0.003	-0.003	0.000	0.000	0.000	0.000
75	D	90	ASP	-1	-0.844	-0.901	38.363	0.023	0.023	0.000	0.000	0.000	0.000
76	D	91	LEU	0	0.028	0.005	32.722	0.000	0.000	0.000	0.000	0.000	0.000
77	D	92	LYS	1	0.849	0.927	35.155	-0.005	-0.005	0.000	0.000	0.000	0.000
78	D	93	ALA	0	0.021	0.023	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	94	GLN	0	-0.085	-0.056	37.978	0.001	0.001	0.000	0.000	0.000	0.000
80	D	95	VAL	0	-0.009	-0.013	34.327	0.000	0.000	0.000	0.000	0.000	0.000
81	D	96	GLU	-1	-0.822	-0.890	37.608	0.006	0.006	0.000	0.000	0.000	0.000
82	D	97	LYS	1	0.904	0.963	40.381	-0.021	-0.021	0.000	0.000	0.000	0.000
83	D	98	LEU	0	-0.019	-0.022	37.653	0.000	0.000	0.000	0.000	0.000	0.000
84	D	99	THR	0	-0.046	-0.028	37.674	0.001	0.001	0.000	0.000	0.000	0.000
85	D	100	GLN	0	-0.039	-0.029	40.204	0.000	0.000	0.000	0.000	0.000	0.000
86	D	101	GLN	0	0.030	0.012	43.241	0.000	0.000	0.000	0.000	0.000	0.000
87	D	102	GLY	0	0.045	0.036	41.316	0.000	0.000	0.000	0.000	0.000	0.000
88	D	103	GLU	-1	-0.809	-0.884	42.303	0.006	0.006	0.000	0.000	0.000	0.000
89	D	104	THR	0	-0.052	-0.036	44.689	0.000	0.000	0.000	0.000	0.000	0.000
90	D	105	LEU	0	0.011	0.012	43.409	0.000	0.000	0.000	0.000	0.000	0.000
91	D	106	ARG	1	0.950	0.975	39.864	-0.011	-0.011	0.000	0.000	0.000	0.000
92	D	107	ILE	0	-0.054	-0.015	45.681	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	108	THR	0	-0.028	-0.035	49.336	0.000	0.000	0.000	0.000	0.000	0.000
94	D	109	GLN	0	-0.073	-0.035	44.177	0.000	0.000	0.000	0.000	0.000	0.000
95	D	110	ARG	1	0.857	0.900	47.084	-0.007	-0.007	0.000	0.000	0.000	0.000
96	D	111	ASN	0	-0.039	-0.029	50.373	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	112	LEU	0	-0.042	-0.008	51.819	0.000	0.000	0.000	0.000	0.000	0.000
98	D	113	GLU	-1	-0.864	-0.935	47.372	0.013	0.013	0.000	0.000	0.000	0.000
99	D	114	ALA	0	-0.059	-0.017	52.259	0.000	0.000	0.000	0.000	0.000	0.000
100	D	115	ALA	0	-0.021	-0.005	55.131	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	116	PRO	0	0.017	0.028	56.369	0.001	0.001	0.000	0.000	0.000	0.000
102	D	117	ILE	0	0.014	0.002	55.040	0.000	0.000	0.000	0.000	0.000	0.000
103	D	118	THR	0	0.055	0.009	58.920	0.000	0.000	0.000	0.000	0.000	0.000
104	D	119	GLU	-1	-0.825	-0.904	61.363	0.012	0.012	0.000	0.000	0.000	0.000
105	D	120	VAL	0	-0.016	-0.004	59.163	0.000	0.000	0.000	0.000	0.000	0.000
106	D	121	LEU	0	0.057	0.041	62.322	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	122	LYS	1	0.798	0.875	63.886	-0.012	-0.012	0.000	0.000	0.000	0.000
108	D	123	GLN	0	-0.007	0.000	64.643	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	124	GLU	-1	-0.875	-0.941	61.740	0.008	0.008	0.000	0.000	0.000	0.000
110	D	125	VAL	0	-0.010	-0.011	66.340	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	126	ASP	-1	-0.816	-0.878	69.405	0.008	0.008	0.000	0.000	0.000	0.000
112	D	127	GLU	-1	-0.970	-0.986	67.111	0.007	0.007	0.000	0.000	0.000	0.000
113	D	128	LEU	0	-0.007	0.000	67.431	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	129	ARG	1	0.760	0.850	71.350	-0.007	-0.007	0.000	0.000	0.000	0.000
115	D	130	GLN	0	0.023	0.009	73.426	0.000	0.000	0.000	0.000	0.000	0.000
116	D	131	GLN	0	-0.032	-0.019	69.323	0.000	0.000	0.000	0.000	0.000	0.000
117	D	132	VAL	0	-0.010	-0.003	74.137	0.000	0.000	0.000	0.000	0.000	0.000
118	D	133	SER	0	0.021	0.024	76.596	0.000	0.000	0.000	0.000	0.000	0.000
119	D	134	ALA	0	0.019	-0.002	77.807	0.000	0.000	0.000	0.000	0.000	0.000
120	D	135	ASN	0	-0.027	-0.020	75.257	0.000	0.000	0.000	0.000	0.000	0.000
121	D	136	ASP	-1	-0.860	-0.927	79.572	0.003	0.003	0.000	0.000	0.000	0.000
122	D	137	GLU	-1	-0.827	-0.904	82.350	0.003	0.003	0.000	0.000	0.000	0.000
123	D	138	LYS	1	0.825	0.918	77.566	-0.004	-0.004	0.000	0.000	0.000	0.000
124	D	139	LEU	0	-0.012	-0.014	80.693	0.000	0.000	0.000	0.000	0.000	0.000
125	D	140	ARG	1	0.742	0.850	84.597	-0.003	-0.003	0.000	0.000	0.000	0.000
126	D	141	LEU	0	0.022	0.003	87.047	0.000	0.000	0.000	0.000	0.000	0.000
127	D	142	VAL	0	-0.031	-0.011	85.081	0.000	0.000	0.000	0.000	0.000	0.000
128	D	143	ARG	1	0.889	0.929	85.032	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	144	GLU	-1	-0.857	-0.887	90.101	0.002	0.002	0.000	0.000	0.000	0.000
130	D	145	SER	0	-0.043	-0.021	92.204	0.000	0.000	0.000	0.000	0.000	0.000
131	D	146	ASN	0	-0.088	-0.046	89.589	0.000	0.000	0.000	0.000	0.000	0.000
132	D	147	ALA	0	0.045	0.021	91.141	0.000	0.000	0.000	0.000	0.000	0.000
133	D	148	ILE	0	-0.038	-0.016	84.245	0.000	0.000	0.000	0.000	0.000	0.000
134	D	149	VAL	0	-0.011	0.003	86.845	0.000	0.000	0.000	0.000	0.000	0.000
135	D	150	SER	0	0.020	0.011	83.083	0.000	0.000	0.000	0.000	0.000	0.000
136	D	151	ASP	-1	-0.860	-0.941	81.146	-0.001	-0.001	0.000	0.000	0.000	0.000
137	D	152	ALA	0	0.034	0.008	83.991	0.000	0.000	0.000	0.000	0.000	0.000
138	D	153	ASP	-1	-0.824	-0.902	85.671	0.000	0.000	0.000	0.000	0.000	0.000
139	D	154	MET	0	-0.003	0.015	87.098	0.000	0.000	0.000	0.000	0.000	0.000
140	D	155	LEU	0	0.012	0.010	84.346	0.000	0.000	0.000	0.000	0.000	0.000
141	D	156	THR	0	-0.044	-0.045	88.770	0.000	0.000	0.000	0.000	0.000	0.000
142	D	157	LEU	0	-0.013	0.010	91.362	0.000	0.000	0.000	0.000	0.000	0.000
143	D	158	GLN	0	0.007	-0.015	89.223	0.000	0.000	0.000	0.000	0.000	0.000
144	D	159	LYS	1	0.840	0.908	92.394	0.002	0.002	0.000	0.000	0.000	0.000
145	D	160	ASN	0	0.014	0.003	94.295	0.000	0.000	0.000	0.000	0.000	0.000
146	D	161	TYR	0	-0.021	-0.021	96.895	0.000	0.000	0.000	0.000	0.000	0.000
147	D	162	LYS	1	0.914	0.956	95.851	0.002	0.002	0.000	0.000	0.000	0.000
148	D	163	ASP	-1	-0.838	-0.898	97.435	-0.002	-0.002	0.000	0.000	0.000	0.000
149	D	164	ALA	0	0.018	0.008	99.843	0.000	0.000	0.000	0.000	0.000	0.000
150	D	165	MET	0	0.009	0.009	101.424	0.000	0.000	0.000	0.000	0.000	0.000
151	D	166	THR	0	-0.045	-0.036	100.747	0.000	0.000	0.000	0.000	0.000	0.000
152	D	167	ALA	0	-0.020	-0.003	103.378	0.000	0.000	0.000	0.000	0.000	0.000
153	D	168	TRP	0	0.043	0.017	105.730	0.000	0.000	0.000	0.000	0.000	0.000
154	D	169	ALA	0	0.015	0.006	106.773	0.000	0.000	0.000	0.000	0.000	0.000
155	D	170	THR	0	-0.030	-0.028	106.172	0.000	0.000	0.000	0.000	0.000	0.000
156	D	171	ARG	1	0.929	0.958	106.406	0.001	0.001	0.000	0.000	0.000	0.000
157	D	172	ARG	1	0.843	0.899	111.448	0.002	0.002	0.000	0.000	0.000	0.000
158	D	173	ALA	0	-0.007	0.005	111.555	0.000	0.000	0.000	0.000	0.000	0.000
159	D	174	LYS	1	0.837	0.894	112.606	0.002	0.002	0.000	0.000	0.000	0.000
160	D	175	CYS	0	-0.029	-0.010	114.666	0.000	0.000	0.000	0.000	0.000	0.000
161	D	176	ARG	1	0.814	0.872	116.837	0.001	0.001	0.000	0.000	0.000	0.000
162	D	177	GLU	-1	-0.792	-0.868	114.216	-0.002	-0.002	0.000	0.000	0.000	0.000
163	D	178	VAL	0	-0.018	0.006	118.764	0.000	0.000	0.000	0.000	0.000	0.000
164	D	179	ILE	0	0.010	-0.002	120.266	0.000	0.000	0.000	0.000	0.000	0.000
165	D	180	ASP	-1	-0.773	-0.884	121.069	-0.002	-0.002	0.000	0.000	0.000	0.000
166	D	181	THR	0	-0.070	-0.039	122.221	0.000	0.000	0.000	0.000	0.000	0.000
167	D	182	LEU	0	-0.045	-0.024	124.793	0.000	0.000	0.000	0.000	0.000	0.000
168	D	183	SER	0	-0.021	-0.026	126.698	0.000	0.000	0.000	0.000	0.000	0.000
169	D	184	GLU	-1	-0.862	-0.919	126.978	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	185	GLY	0	-0.046	-0.013	129.181	0.000	0.000	0.000	0.000	0.000	0.000
171	D	186	MET	0	-0.063	-0.026	130.989	0.000	0.000	0.000	0.000	0.000	0.000
172	D	187	GLY	0	-0.005	0.011	132.572	0.000	0.000	0.000	0.000	0.000	0.000
173	D	188	VAL	0	-0.069	-0.039	131.605	0.000	0.000	0.000	0.000	0.000	0.000
174	D	189	LYS	1	0.993	0.985	129.409	0.001	0.001	0.000	0.000	0.000	0.000
175	D	190	PRO	0	0.059	0.025	124.416	0.000	0.000	0.000	0.000	0.000	0.000
176	D	191	SER	0	-0.047	-0.013	125.120	0.000	0.000	0.000	0.000	0.000	0.000
177	D	192	ALA	0	0.058	0.023	126.521	0.000	0.000	0.000	0.000	0.000	0.000
178	D	193	PHE	0	0.030	0.008	126.044	0.000	0.000	0.000	0.000	0.000	0.000
179	D	194	MET	0	-0.038	-0.007	121.950	0.000	0.000	0.000	0.000	0.000	0.000
180	D	195	ASP	-1	-0.862	-0.931	126.096	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	196	GLN	0	-0.079	-0.038	128.365	0.000	0.000	0.000	0.000	0.000	0.000
182	D	197	LEU	0	-0.056	-0.030	126.516	0.000	0.000	0.000	0.000	0.000	0.000
183	D	198	GLY	0	-0.020	0.008	126.815	0.000	0.000	0.000	0.000	0.000	0.000
184	D	199	LEU	0	-0.053	-0.024	121.647	0.000	0.000	0.000	0.000	0.000	0.000
185	D	200	GLU	-1	-0.936	-0.968	119.394	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	201	GLU	-1	-0.830	-0.912	117.046	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	202	GLY	0	0.030	0.025	117.211	0.000	0.000	0.000	0.000	0.000	0.000
188	D	203	LEU	0	-0.024	-0.015	110.870	0.000	0.000	0.000	0.000	0.000	0.000
189	D	204	PRO	0	0.035	0.041	114.431	0.000	0.000	0.000	0.000	0.000	0.000
190	D	205	MET	0	0.002	-0.029	109.503	0.000	0.000	0.000	0.000	0.000	0.000
191	D	206	THR	0	0.025	0.015	110.751	0.000	0.000	0.000	0.000	0.000	0.000
192	D	207	THR	0	0.088	0.034	109.523	0.000	0.000	0.000	0.000	0.000	0.000
193	D	208	TYR	0	0.004	0.020	105.043	0.000	0.000	0.000	0.000	0.000	0.000
194	D	209	THR	0	-0.026	-0.019	106.143	0.000	0.000	0.000	0.000	0.000	0.000
195	D	210	GLU	-1	-0.919	-0.955	105.273	-0.001	-0.001	0.000	0.000	0.000	0.000
196	D	211	MET	0	0.009	0.002	103.943	0.000	0.000	0.000	0.000	0.000	0.000
197	D	212	LYS	1	0.904	0.948	101.794	0.002	0.002	0.000	0.000	0.000	0.000
198	D	213	LYS	1	0.839	0.915	100.586	0.001	0.001	0.000	0.000	0.000	0.000
199	D	214	ALA	0	-0.020	0.002	99.809	0.000	0.000	0.000	0.000	0.000	0.000
200	D	215	LEU	0	0.013	0.014	95.061	0.000	0.000	0.000	0.000	0.000	0.000
201	D	216	PRO	0	0.054	0.035	95.199	0.000	0.000	0.000	0.000	0.000	0.000
202	D	217	PRO	0	-0.061	-0.034	95.801	0.000	0.000	0.000	0.000	0.000	0.000
203	D	218	VAL	0	0.032	0.036	90.217	0.000	0.000	0.000	0.000	0.000	0.000
204	D	219	ASN	0	-0.003	0.000	91.806	0.000	0.000	0.000	0.000	0.000	0.000
205	D	220	VAL	0	0.025	0.009	88.399	0.000	0.000	0.000	0.000	0.000	0.000
206	D	221	SER	0	-0.022	-0.015	87.003	0.000	0.000	0.000	0.000	0.000	0.000
207	D	222	LYS	1	0.861	0.932	85.871	0.002	0.002	0.000	0.000	0.000	0.000
208	D	223	ALA	0	0.052	0.034	84.169	0.000	0.000	0.000	0.000	0.000	0.000
209	D	224	ASP	-1	-0.919	-0.961	80.838	-0.002	-0.002	0.000	0.000	0.000	0.000
210	D	225	ILE	0	0.000	0.013	79.335	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:8:ALA)