FMO DATABASE

FMODB ID: M372Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1499224.713709
FMO2-HF: Nuclear repulsion	1415566.87231
FMO2-HF: Total energy	-83657.8414
FMO2-MP2: Total energy	-83897.459435

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.
-1.157	-0.633	11.502	-5.497	-6.53	-0.017

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 : 0.025 / q_NPA : -0.004

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	0.074	0.016	3.198	-1.000	0.440	0.015	-0.605	-0.850	0.001
4	D	11	ALA	0	-0.022	-0.006	1.798	0.994	-1.890	8.725	-3.110	-2.730	-0.005
5	D	12	VAL	0	-0.020	-0.009	3.474	-0.450	-0.114	0.010	0.009	-0.356	0.000
6	D	13	LYS	1	0.857	0.935	5.872	0.254	0.254	0.000	0.000	0.000	0.000
7	D	14	GLU	-1	-0.852	-0.929	7.132	0.501	0.501	0.000	0.000	0.000	0.000
8	D	15	LEU	0	-0.038	0.012	8.163	0.016	0.016	0.000	0.000	0.000	0.000
9	D	16	MET	0	-0.009	-0.020	9.864	-0.005	-0.005	0.000	0.000	0.000	0.000
10	D	17	GLN	0	0.016	0.031	11.640	0.036	0.036	0.000	0.000	0.000	0.000
11	D	18	THR	0	-0.058	-0.054	11.978	0.000	0.000	0.000	0.000	0.000	0.000
12	D	19	SER	0	-0.010	0.003	14.149	0.017	0.017	0.000	0.000	0.000	0.000
13	D	20	ASN	0	0.070	0.038	15.545	-0.042	-0.042	0.000	0.000	0.000	0.000
14	D	21	LYS	1	0.936	0.967	17.829	0.088	0.088	0.000	0.000	0.000	0.000
15	D	22	PRO	0	0.031	0.018	16.630	-0.024	-0.024	0.000	0.000	0.000	0.000
16	D	23	GLN	0	-0.080	-0.056	13.265	-0.043	-0.043	0.000	0.000	0.000	0.000
17	D	24	ASN	0	0.054	0.040	15.578	-0.032	-0.032	0.000	0.000	0.000	0.000
18	D	25	VAL	0	0.086	0.029	11.765	-0.053	-0.053	0.000	0.000	0.000	0.000
19	D	26	GLN	0	-0.027	-0.019	12.420	-0.067	-0.067	0.000	0.000	0.000	0.000
20	D	27	THR	0	0.075	0.021	14.029	-0.002	-0.002	0.000	0.000	0.000	0.000
21	D	28	ALA	0	0.007	0.019	9.495	0.008	0.008	0.000	0.000	0.000	0.000
22	D	29	ILE	0	-0.054	-0.001	8.384	-0.038	-0.038	0.000	0.000	0.000	0.000
23	D	30	ASN	0	-0.030	-0.014	10.436	0.062	0.062	0.000	0.000	0.000	0.000
24	D	31	ASN	0	-0.023	-0.032	11.602	0.046	0.046	0.000	0.000	0.000	0.000
25	D	32	THR	0	0.076	0.087	4.942	-0.084	-0.084	0.000	0.000	0.000	0.000
26	D	33	GLY	0	-0.058	-0.046	8.153	0.131	0.131	0.000	0.000	0.000	0.000
27	D	34	SER	0	0.012	-0.026	8.946	-0.018	-0.018	0.000	0.000	0.000	0.000
28	D	35	LYS	1	0.976	1.001	4.527	0.166	0.241	-0.001	-0.002	-0.072	0.000
29	D	36	TYR	0	-0.005	-0.008	2.691	-2.307	-0.750	2.753	-1.789	-2.522	-0.013
30	D	37	GLY	0	0.046	0.023	6.738	0.160	0.160	0.000	0.000	0.000	0.000
31	D	38	LYS	1	0.939	0.956	9.579	0.277	0.277	0.000	0.000	0.000	0.000
32	D	39	THR	0	0.060	0.011	11.170	-0.072	-0.072	0.000	0.000	0.000	0.000
33	D	40	THR	0	0.005	0.000	5.445	0.116	0.116	0.000	0.000	0.000	0.000
34	D	41	VAL	0	0.002	0.014	6.696	-0.254	-0.254	0.000	0.000	0.000	0.000
35	D	42	GLN	0	0.009	0.000	7.756	-0.017	-0.017	0.000	0.000	0.000	0.000
36	D	43	LYS	1	0.843	0.909	7.022	0.430	0.430	0.000	0.000	0.000	0.000
37	D	44	ALA	0	-0.010	0.003	6.107	0.058	0.058	0.000	0.000	0.000	0.000
38	D	45	LEU	0	0.032	-0.005	8.227	0.116	0.116	0.000	0.000	0.000	0.000
39	D	46	ASP	-1	-0.848	-0.908	11.144	-0.189	-0.189	0.000	0.000	0.000	0.000
40	D	47	GLU	-1	-0.850	-0.907	8.871	-0.254	-0.254	0.000	0.000	0.000	0.000
41	D	48	LEU	0	-0.037	-0.022	9.152	0.060	0.060	0.000	0.000	0.000	0.000
42	D	49	VAL	0	0.010	0.009	12.647	0.063	0.063	0.000	0.000	0.000	0.000
43	D	50	ALA	0	-0.038	-0.010	15.177	0.035	0.035	0.000	0.000	0.000	0.000
44	D	51	GLN	0	-0.038	-0.019	11.250	0.036	0.036	0.000	0.000	0.000	0.000
45	D	52	ASN	0	-0.022	-0.008	16.408	0.009	0.009	0.000	0.000	0.000	0.000
46	D	53	LEU	0	0.024	0.009	12.536	0.016	0.016	0.000	0.000	0.000	0.000
47	D	54	CYS	0	-0.104	-0.052	13.717	-0.056	-0.056	0.000	0.000	0.000	0.000
48	D	55	ILE	0	0.011	0.015	16.121	0.024	0.024	0.000	0.000	0.000	0.000
49	D	56	TYR	0	0.030	0.023	18.330	-0.008	-0.008	0.000	0.000	0.000	0.000
50	D	65	LEU	0	-0.019	-0.005	18.422	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	66	TYR	0	-0.041	-0.055	15.087	0.012	0.012	0.000	0.000	0.000	0.000
52	D	67	LEU	0	-0.033	-0.003	16.471	-0.016	-0.016	0.000	0.000	0.000	0.000
53	D	68	TRP	0	0.122	0.055	12.283	-0.014	-0.014	0.000	0.000	0.000	0.000
54	D	69	ASN	0	0.016	0.022	16.449	0.022	0.022	0.000	0.000	0.000	0.000
55	D	70	GLN	0	-0.029	-0.053	19.257	0.027	0.027	0.000	0.000	0.000	0.000
56	D	71	ASN	0	-0.056	-0.027	22.030	0.017	0.017	0.000	0.000	0.000	0.000
57	D	72	LEU	0	-0.044	-0.013	17.789	0.008	0.008	0.000	0.000	0.000	0.000
58	D	73	LEU	0	-0.079	-0.028	19.358	0.014	0.014	0.000	0.000	0.000	0.000
59	D	74	GLU	-1	-0.916	-0.951	22.923	0.036	0.036	0.000	0.000	0.000	0.000
60	D	75	VAL	0	-0.018	-0.012	26.213	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	76	LEU	0	-0.031	-0.005	29.251	0.003	0.003	0.000	0.000	0.000	0.000
62	D	77	SER	0	0.015	-0.007	31.906	-0.004	-0.004	0.000	0.000	0.000	0.000
63	D	78	ASP	-1	-0.887	-0.958	35.564	-0.004	-0.004	0.000	0.000	0.000	0.000
64	D	79	ALA	0	0.003	0.005	37.808	0.000	0.000	0.000	0.000	0.000	0.000
65	D	80	GLN	0	0.051	0.015	33.798	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	81	LEU	0	0.014	0.027	32.473	0.002	0.002	0.000	0.000	0.000	0.000
67	D	82	MET	0	0.023	0.007	35.197	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	83	GLU	-1	-0.897	-0.940	37.107	0.018	0.018	0.000	0.000	0.000	0.000
69	D	84	VAL	0	-0.007	0.002	31.325	0.001	0.001	0.000	0.000	0.000	0.000
70	D	85	ASN	0	-0.059	-0.053	34.621	0.000	0.000	0.000	0.000	0.000	0.000
71	D	86	ALA	0	0.032	0.038	36.159	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	87	GLN	0	0.010	0.001	33.475	-0.001	-0.001	0.000	0.000	0.000	0.000
73	D	88	ILE	0	0.015	-0.004	31.243	0.000	0.000	0.000	0.000	0.000	0.000
74	D	89	ASN	0	-0.112	-0.068	34.970	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	90	ASP	-1	-0.890	-0.938	38.381	0.020	0.020	0.000	0.000	0.000	0.000
76	D	91	LEU	0	0.010	0.002	32.686	0.001	0.001	0.000	0.000	0.000	0.000
77	D	92	LYS	1	0.902	0.948	34.538	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	93	ALA	0	0.049	0.037	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	94	GLN	0	-0.077	-0.037	37.737	0.002	0.002	0.000	0.000	0.000	0.000
80	D	95	VAL	0	-0.008	-0.012	34.071	0.000	0.000	0.000	0.000	0.000	0.000
81	D	96	GLU	-1	-0.863	-0.919	37.369	0.007	0.007	0.000	0.000	0.000	0.000
82	D	97	LYS	1	0.907	0.958	40.022	-0.021	-0.021	0.000	0.000	0.000	0.000
83	D	98	LEU	0	-0.020	-0.030	37.573	0.000	0.000	0.000	0.000	0.000	0.000
84	D	99	THR	0	0.003	0.013	37.401	0.000	0.000	0.000	0.000	0.000	0.000
85	D	100	GLN	0	-0.003	-0.005	40.025	0.000	0.000	0.000	0.000	0.000	0.000
86	D	101	GLN	0	0.027	0.016	43.101	0.000	0.000	0.000	0.000	0.000	0.000
87	D	102	GLY	0	0.046	0.032	41.101	0.000	0.000	0.000	0.000	0.000	0.000
88	D	103	GLU	-1	-0.866	-0.925	42.134	0.010	0.010	0.000	0.000	0.000	0.000
89	D	104	THR	0	-0.069	-0.048	44.280	0.000	0.000	0.000	0.000	0.000	0.000
90	D	105	LEU	0	-0.005	-0.011	43.536	0.000	0.000	0.000	0.000	0.000	0.000
91	D	106	ARG	1	0.912	0.951	39.526	-0.014	-0.014	0.000	0.000	0.000	0.000
92	D	107	ILE	0	-0.042	-0.008	45.315	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	108	THR	0	-0.008	-0.013	49.026	0.000	0.000	0.000	0.000	0.000	0.000
94	D	109	GLN	0	-0.053	-0.019	44.174	0.000	0.000	0.000	0.000	0.000	0.000
95	D	110	ARG	1	0.920	0.948	46.898	-0.010	-0.010	0.000	0.000	0.000	0.000
96	D	111	ASN	0	-0.039	-0.032	50.115	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	112	LEU	0	-0.041	-0.014	51.617	0.000	0.000	0.000	0.000	0.000	0.000
98	D	113	GLU	-1	-0.887	-0.932	47.426	0.018	0.018	0.000	0.000	0.000	0.000
99	D	114	ALA	0	-0.077	-0.028	52.345	0.000	0.000	0.000	0.000	0.000	0.000
100	D	115	ALA	0	-0.022	-0.003	55.038	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	116	PRO	0	0.029	0.028	56.178	0.001	0.001	0.000	0.000	0.000	0.000
102	D	117	ILE	0	0.016	-0.002	55.271	0.000	0.000	0.000	0.000	0.000	0.000
103	D	118	THR	0	0.078	0.014	58.697	0.000	0.000	0.000	0.000	0.000	0.000
104	D	119	GLU	-1	-0.837	-0.911	61.153	0.014	0.014	0.000	0.000	0.000	0.000
105	D	120	VAL	0	0.012	0.007	59.029	0.000	0.000	0.000	0.000	0.000	0.000
106	D	121	LEU	0	0.007	0.028	62.096	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	122	LYS	1	0.820	0.885	63.685	-0.014	-0.014	0.000	0.000	0.000	0.000
108	D	123	GLN	0	-0.014	-0.005	64.416	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	124	GLU	-1	-0.872	-0.938	61.175	0.011	0.011	0.000	0.000	0.000	0.000
110	D	125	VAL	0	-0.024	-0.019	66.031	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	126	ASP	-1	-0.814	-0.878	69.077	0.010	0.010	0.000	0.000	0.000	0.000
112	D	127	GLU	-1	-0.968	-0.984	66.805	0.010	0.010	0.000	0.000	0.000	0.000
113	D	128	LEU	0	0.017	0.003	66.991	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	129	ARG	1	0.769	0.862	70.951	-0.010	-0.010	0.000	0.000	0.000	0.000
115	D	130	GLN	0	-0.036	-0.022	73.374	0.000	0.000	0.000	0.000	0.000	0.000
116	D	131	GLN	0	-0.031	0.000	69.852	0.000	0.000	0.000	0.000	0.000	0.000
117	D	132	VAL	0	0.007	-0.005	73.861	0.000	0.000	0.000	0.000	0.000	0.000
118	D	133	SER	0	0.022	0.023	76.351	0.000	0.000	0.000	0.000	0.000	0.000
119	D	134	ALA	0	0.046	0.019	77.900	0.000	0.000	0.000	0.000	0.000	0.000
120	D	135	ASN	0	-0.031	-0.035	75.243	0.000	0.000	0.000	0.000	0.000	0.000
121	D	136	ASP	-1	-0.863	-0.915	79.164	0.005	0.005	0.000	0.000	0.000	0.000
122	D	137	GLU	-1	-0.853	-0.927	82.009	0.005	0.005	0.000	0.000	0.000	0.000
123	D	138	LYS	1	0.837	0.921	77.025	-0.006	-0.006	0.000	0.000	0.000	0.000
124	D	139	LEU	0	0.013	-0.004	80.413	0.000	0.000	0.000	0.000	0.000	0.000
125	D	140	ARG	1	0.752	0.874	84.146	-0.005	-0.005	0.000	0.000	0.000	0.000
126	D	141	LEU	0	0.035	0.010	87.089	0.000	0.000	0.000	0.000	0.000	0.000
127	D	142	VAL	0	-0.059	-0.021	84.722	0.000	0.000	0.000	0.000	0.000	0.000
128	D	143	ARG	1	0.950	0.961	84.392	-0.003	-0.003	0.000	0.000	0.000	0.000
129	D	144	GLU	-1	-0.879	-0.905	89.644	0.004	0.004	0.000	0.000	0.000	0.000
130	D	145	SER	0	-0.032	-0.021	91.530	0.000	0.000	0.000	0.000	0.000	0.000
131	D	146	ASN	0	-0.107	-0.052	89.295	0.000	0.000	0.000	0.000	0.000	0.000
132	D	147	ALA	0	0.048	0.021	91.019	0.000	0.000	0.000	0.000	0.000	0.000
133	D	148	ILE	0	-0.068	-0.036	84.173	0.000	0.000	0.000	0.000	0.000	0.000
134	D	149	VAL	0	-0.017	-0.001	86.957	0.000	0.000	0.000	0.000	0.000	0.000
135	D	150	SER	0	-0.001	-0.001	83.037	0.000	0.000	0.000	0.000	0.000	0.000
136	D	151	ASP	-1	-0.830	-0.926	80.447	0.001	0.001	0.000	0.000	0.000	0.000
137	D	152	ALA	0	-0.001	-0.011	83.512	0.000	0.000	0.000	0.000	0.000	0.000
138	D	153	ASP	-1	-0.836	-0.922	85.133	0.001	0.001	0.000	0.000	0.000	0.000
139	D	154	MET	0	-0.015	0.000	86.880	0.000	0.000	0.000	0.000	0.000	0.000
140	D	155	LEU	0	0.005	0.011	84.354	0.000	0.000	0.000	0.000	0.000	0.000
141	D	156	THR	0	-0.050	-0.032	88.325	0.000	0.000	0.000	0.000	0.000	0.000
142	D	157	LEU	0	0.001	0.013	91.134	0.000	0.000	0.000	0.000	0.000	0.000
143	D	158	GLN	0	0.012	-0.002	89.346	0.000	0.000	0.000	0.000	0.000	0.000
144	D	159	LYS	1	0.849	0.904	92.090	0.000	0.000	0.000	0.000	0.000	0.000
145	D	160	ASN	0	0.012	0.000	93.962	0.000	0.000	0.000	0.000	0.000	0.000
146	D	161	TYR	0	-0.007	-0.005	96.712	0.000	0.000	0.000	0.000	0.000	0.000
147	D	162	LYS	1	0.900	0.953	95.674	0.001	0.001	0.000	0.000	0.000	0.000
148	D	163	ASP	-1	-0.820	-0.888	97.356	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	164	ALA	0	-0.005	0.000	99.795	0.000	0.000	0.000	0.000	0.000	0.000
150	D	165	MET	0	0.005	0.011	101.381	0.000	0.000	0.000	0.000	0.000	0.000
151	D	166	THR	0	-0.058	-0.053	100.458	0.000	0.000	0.000	0.000	0.000	0.000
152	D	167	ALA	0	-0.006	-0.002	103.106	0.000	0.000	0.000	0.000	0.000	0.000
153	D	168	TRP	0	0.037	0.024	105.560	0.000	0.000	0.000	0.000	0.000	0.000
154	D	169	ALA	0	-0.006	-0.011	106.174	0.000	0.000	0.000	0.000	0.000	0.000
155	D	170	THR	0	-0.011	-0.019	105.977	0.000	0.000	0.000	0.000	0.000	0.000
156	D	171	ARG	1	0.944	0.964	106.265	0.000	0.000	0.000	0.000	0.000	0.000
157	D	172	ARG	1	0.834	0.895	111.066	0.000	0.000	0.000	0.000	0.000	0.000
158	D	173	ALA	0	-0.014	0.001	111.084	0.000	0.000	0.000	0.000	0.000	0.000
159	D	174	LYS	1	0.850	0.904	112.621	0.001	0.001	0.000	0.000	0.000	0.000
160	D	175	CYS	0	-0.048	-0.024	114.385	0.000	0.000	0.000	0.000	0.000	0.000
161	D	176	ARG	1	0.907	0.921	116.632	0.001	0.001	0.000	0.000	0.000	0.000
162	D	177	GLU	-1	-0.796	-0.858	113.692	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	178	VAL	0	-0.034	-0.014	118.082	0.000	0.000	0.000	0.000	0.000	0.000
164	D	179	ILE	0	-0.019	-0.019	120.027	0.000	0.000	0.000	0.000	0.000	0.000
165	D	180	ASP	-1	-0.806	-0.885	120.915	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	181	THR	0	-0.028	-0.005	122.294	0.000	0.000	0.000	0.000	0.000	0.000
167	D	182	LEU	0	-0.040	-0.027	124.516	0.000	0.000	0.000	0.000	0.000	0.000
168	D	183	SER	0	-0.005	-0.008	126.367	0.000	0.000	0.000	0.000	0.000	0.000
169	D	184	GLU	-1	-0.880	-0.949	126.468	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	185	GLY	0	-0.053	-0.015	129.149	0.000	0.000	0.000	0.000	0.000	0.000
171	D	186	MET	0	-0.092	-0.038	130.995	0.000	0.000	0.000	0.000	0.000	0.000
172	D	187	GLY	0	0.013	0.016	132.143	0.000	0.000	0.000	0.000	0.000	0.000
173	D	188	VAL	0	-0.042	-0.025	131.379	0.000	0.000	0.000	0.000	0.000	0.000
174	D	189	LYS	1	0.997	0.991	128.730	0.000	0.000	0.000	0.000	0.000	0.000
175	D	190	PRO	0	0.071	0.041	124.023	0.000	0.000	0.000	0.000	0.000	0.000
176	D	191	SER	0	-0.058	-0.038	125.184	0.000	0.000	0.000	0.000	0.000	0.000
177	D	192	ALA	0	-0.012	-0.003	126.141	0.000	0.000	0.000	0.000	0.000	0.000
178	D	193	PHE	0	0.069	0.017	125.388	0.000	0.000	0.000	0.000	0.000	0.000
179	D	194	MET	0	-0.042	-0.025	121.539	0.000	0.000	0.000	0.000	0.000	0.000
180	D	195	ASP	-1	-0.864	-0.922	125.940	0.000	0.000	0.000	0.000	0.000	0.000
181	D	196	GLN	0	-0.129	-0.053	128.103	0.000	0.000	0.000	0.000	0.000	0.000
182	D	197	LEU	0	-0.056	-0.046	126.126	0.000	0.000	0.000	0.000	0.000	0.000
183	D	198	GLY	0	0.006	0.023	126.297	0.000	0.000	0.000	0.000	0.000	0.000
184	D	199	LEU	0	-0.077	-0.034	121.317	0.000	0.000	0.000	0.000	0.000	0.000
185	D	200	GLU	-1	-0.913	-0.950	119.156	0.000	0.000	0.000	0.000	0.000	0.000
186	D	201	GLU	-1	-0.849	-0.906	116.269	0.000	0.000	0.000	0.000	0.000	0.000
187	D	202	GLY	0	0.020	0.017	116.236	0.000	0.000	0.000	0.000	0.000	0.000
188	D	203	LEU	0	-0.027	-0.015	110.428	0.000	0.000	0.000	0.000	0.000	0.000
189	D	204	PRO	0	0.030	0.039	113.783	0.000	0.000	0.000	0.000	0.000	0.000
190	D	205	MET	0	0.014	-0.023	109.341	0.000	0.000	0.000	0.000	0.000	0.000
191	D	206	THR	0	0.030	0.009	110.478	0.000	0.000	0.000	0.000	0.000	0.000
192	D	207	THR	0	0.072	0.015	109.486	0.000	0.000	0.000	0.000	0.000	0.000
193	D	208	TYR	0	0.046	0.047	104.956	0.000	0.000	0.000	0.000	0.000	0.000
194	D	209	THR	0	-0.018	-0.012	105.724	0.000	0.000	0.000	0.000	0.000	0.000
195	D	210	GLU	-1	-0.925	-0.959	105.124	0.000	0.000	0.000	0.000	0.000	0.000
196	D	211	MET	0	-0.015	-0.023	103.842	0.000	0.000	0.000	0.000	0.000	0.000
197	D	212	LYS	1	0.915	0.966	101.023	0.001	0.001	0.000	0.000	0.000	0.000
198	D	213	LYS	1	0.847	0.930	99.982	0.000	0.000	0.000	0.000	0.000	0.000
199	D	214	ALA	0	-0.034	-0.019	99.112	0.000	0.000	0.000	0.000	0.000	0.000
200	D	215	LEU	0	0.028	0.019	94.784	0.000	0.000	0.000	0.000	0.000	0.000
201	D	216	PRO	0	0.040	0.040	95.080	0.000	0.000	0.000	0.000	0.000	0.000
202	D	217	PRO	0	-0.026	-0.021	95.723	0.000	0.000	0.000	0.000	0.000	0.000
203	D	218	VAL	0	0.034	0.036	89.982	0.000	0.000	0.000	0.000	0.000	0.000
204	D	219	ASN	0	-0.015	-0.014	91.426	0.000	0.000	0.000	0.000	0.000	0.000
205	D	220	VAL	0	0.057	0.028	87.827	0.000	0.000	0.000	0.000	0.000	0.000
206	D	221	SER	0	-0.032	-0.032	86.772	0.000	0.000	0.000	0.000	0.000	0.000
207	D	222	LYS	1	0.846	0.949	85.831	0.000	0.000	0.000	0.000	0.000	0.000
208	D	223	ALA	0	0.014	-0.010	83.974	0.000	0.000	0.000	0.000	0.000	0.000
209	D	224	ASP	-1	-0.868	-0.927	79.972	0.000	0.000	0.000	0.000	0.000	0.000
210	D	225	ILE	0	0.010	0.018	79.438	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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