FMO DATABASE

FMODB ID: 663RZ

Calculation Name: 4Y66-D-Xray323

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1511985.868257
FMO2-HF: Nuclear repulsion	1427988.855972
FMO2-HF: Total energy	-83997.012285
FMO2-MP2: Total energy	-84237.949166

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:7:ACE )

Summations of interaction energy for fragment #1(D:7:ACE )

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.
0.324	0.47	2.94	-1.562	-1.524	-0.003

Interaction energy analysis for fragmet #1(D:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.015

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	9	PHE	0	0.056	0.050	3.816	1.004	1.864	-0.007	-0.411	-0.443	-0.001
4	D	10	ALA	0	0.080	0.021	5.685	0.280	0.280	0.000	0.000	0.000	0.000
5	D	11	ALA	0	-0.053	-0.017	2.490	1.360	0.267	2.879	-1.010	-0.775	-0.002
6	D	12	VAL	0	0.005	0.012	4.431	0.068	0.185	0.001	-0.028	-0.089	0.000
7	D	13	LYS	1	0.858	0.943	7.308	0.158	0.158	0.000	0.000	0.000	0.000
8	D	14	GLU	-1	-0.835	-0.925	7.471	0.128	0.128	0.000	0.000	0.000	0.000
9	D	15	LEU	0	-0.035	0.045	8.721	0.045	0.045	0.000	0.000	0.000	0.000
10	D	16	MET	0	0.013	-0.017	10.417	-0.035	-0.035	0.000	0.000	0.000	0.000
11	D	17	GLN	0	-0.004	0.012	12.745	-0.041	-0.041	0.000	0.000	0.000	0.000
12	D	18	THR	0	-0.079	-0.093	12.031	0.000	0.000	0.000	0.000	0.000	0.000
13	D	19	SER	0	-0.015	-0.004	14.791	-0.003	-0.003	0.000	0.000	0.000	0.000
14	D	20	ASN	0	0.036	0.020	16.362	-0.019	-0.019	0.000	0.000	0.000	0.000
15	D	21	LYS	1	0.898	0.947	18.371	-0.107	-0.107	0.000	0.000	0.000	0.000
16	D	22	PRO	0	0.027	0.013	17.501	0.002	0.002	0.000	0.000	0.000	0.000
17	D	23	GLN	0	-0.054	-0.044	14.086	0.009	0.009	0.000	0.000	0.000	0.000
18	D	24	ASN	0	0.084	0.048	16.990	-0.037	-0.037	0.000	0.000	0.000	0.000
19	D	25	VAL	0	0.051	0.015	14.147	-0.007	-0.007	0.000	0.000	0.000	0.000
20	D	26	GLN	0	-0.027	-0.027	13.665	-0.025	-0.025	0.000	0.000	0.000	0.000
21	D	27	THR	0	0.122	0.029	14.442	0.010	0.010	0.000	0.000	0.000	0.000
22	D	28	ALA	0	-0.026	0.014	10.562	0.037	0.037	0.000	0.000	0.000	0.000
23	D	29	ILE	0	-0.064	-0.006	8.795	0.061	0.061	0.000	0.000	0.000	0.000
24	D	30	ASN	0	-0.029	-0.011	10.739	0.043	0.043	0.000	0.000	0.000	0.000
25	D	31	ASN	0	-0.013	-0.030	10.895	0.088	0.088	0.000	0.000	0.000	0.000
26	D	32	THR	0	0.074	0.091	4.919	-0.070	-0.070	0.000	0.000	0.000	0.000
27	D	33	GLY	0	-0.050	-0.041	7.592	0.186	0.186	0.000	0.000	0.000	0.000
28	D	34	SER	0	0.010	-0.024	7.601	0.148	0.148	0.000	0.000	0.000	0.000
29	D	35	LYS	1	0.957	0.987	3.163	-3.226	-2.964	0.067	-0.113	-0.217	0.000
30	D	36	TYR	0	0.020	0.009	5.618	-0.430	-0.430	0.000	0.000	0.000	0.000
31	D	37	GLY	0	0.044	0.022	7.774	0.162	0.162	0.000	0.000	0.000	0.000
32	D	38	LYS	1	0.939	0.960	11.390	0.120	0.120	0.000	0.000	0.000	0.000
33	D	39	THR	0	0.050	0.005	13.813	-0.031	-0.031	0.000	0.000	0.000	0.000
34	D	40	THR	0	-0.022	-0.012	8.837	0.013	0.013	0.000	0.000	0.000	0.000
35	D	41	VAL	0	0.020	0.015	8.812	-0.123	-0.123	0.000	0.000	0.000	0.000
36	D	42	GLN	0	0.036	0.006	10.735	0.004	0.004	0.000	0.000	0.000	0.000
37	D	43	LYS	1	0.985	1.007	11.006	0.756	0.756	0.000	0.000	0.000	0.000
38	D	44	ALA	0	-0.008	0.002	9.926	0.012	0.012	0.000	0.000	0.000	0.000
39	D	45	LEU	0	0.026	-0.023	11.671	0.051	0.051	0.000	0.000	0.000	0.000
40	D	46	ASP	-1	-0.906	-0.938	14.203	-0.166	-0.166	0.000	0.000	0.000	0.000
41	D	47	GLU	-1	-0.947	-0.983	14.686	-0.385	-0.385	0.000	0.000	0.000	0.000
42	D	48	LEU	0	-0.070	-0.028	12.016	0.026	0.026	0.000	0.000	0.000	0.000
43	D	49	VAL	0	0.001	0.003	15.981	0.037	0.037	0.000	0.000	0.000	0.000
44	D	50	ALA	0	-0.021	0.000	19.353	0.019	0.019	0.000	0.000	0.000	0.000
45	D	51	GLN	0	-0.037	-0.021	15.896	0.013	0.013	0.000	0.000	0.000	0.000
46	D	52	ASN	0	-0.024	-0.004	20.180	0.015	0.015	0.000	0.000	0.000	0.000
47	D	53	LEU	0	0.011	-0.001	14.870	0.015	0.015	0.000	0.000	0.000	0.000
48	D	54	CYS	0	-0.128	-0.054	15.846	0.007	0.007	0.000	0.000	0.000	0.000
49	D	55	ILE	0	0.004	0.014	18.490	0.000	0.000	0.000	0.000	0.000	0.000
50	D	56	TYR	0	0.037	0.009	20.493	0.001	0.001	0.000	0.000	0.000	0.000
51	D	57	NME	0	-0.013	0.005	22.665	0.009	0.009	0.000	0.000	0.000	0.000
52	D	64	ACE	0	0.025	0.004	23.117	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	65	LEU	0	-0.090	-0.050	19.615	0.005	0.005	0.000	0.000	0.000	0.000
54	D	66	TYR	0	0.026	0.017	17.085	0.001	0.001	0.000	0.000	0.000	0.000
55	D	67	LEU	0	-0.005	0.021	17.897	0.016	0.016	0.000	0.000	0.000	0.000
56	D	68	TRP	0	0.124	0.057	13.483	-0.023	-0.023	0.000	0.000	0.000	0.000
57	D	69	ASN	0	-0.011	-0.001	18.046	0.019	0.019	0.000	0.000	0.000	0.000
58	D	70	GLN	0	0.086	0.017	21.163	0.003	0.003	0.000	0.000	0.000	0.000
59	D	71	ASN	0	-0.068	-0.026	23.592	0.010	0.010	0.000	0.000	0.000	0.000
60	D	72	LEU	0	-0.048	-0.019	19.863	-0.001	-0.001	0.000	0.000	0.000	0.000
61	D	73	LEU	0	-0.078	-0.020	20.676	0.006	0.006	0.000	0.000	0.000	0.000
62	D	74	GLU	-1	-0.918	-0.955	24.210	0.004	0.004	0.000	0.000	0.000	0.000
63	D	75	VAL	0	-0.018	-0.012	27.316	0.005	0.005	0.000	0.000	0.000	0.000
64	D	76	LEU	0	-0.036	-0.009	30.227	-0.001	-0.001	0.000	0.000	0.000	0.000
65	D	77	SER	0	0.009	0.002	32.882	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	78	ASP	-1	-0.872	-0.957	36.583	0.010	0.010	0.000	0.000	0.000	0.000
67	D	79	ALA	0	-0.005	0.002	38.885	0.002	0.002	0.000	0.000	0.000	0.000
68	D	80	GLN	0	0.056	0.013	34.536	0.001	0.001	0.000	0.000	0.000	0.000
69	D	81	LEU	0	0.006	0.023	33.310	0.004	0.004	0.000	0.000	0.000	0.000
70	D	82	MET	0	0.014	-0.003	35.985	0.003	0.003	0.000	0.000	0.000	0.000
71	D	83	GLU	-1	-0.901	-0.937	37.470	0.024	0.024	0.000	0.000	0.000	0.000
72	D	84	VAL	0	-0.002	-0.003	31.836	0.003	0.003	0.000	0.000	0.000	0.000
73	D	85	ASN	0	-0.045	-0.045	35.071	0.006	0.006	0.000	0.000	0.000	0.000
74	D	86	ALA	0	0.041	0.038	36.646	0.001	0.001	0.000	0.000	0.000	0.000
75	D	87	GLN	0	-0.004	-0.005	33.403	-0.001	-0.001	0.000	0.000	0.000	0.000
76	D	88	ILE	0	0.004	-0.004	31.645	0.003	0.003	0.000	0.000	0.000	0.000
77	D	89	ASN	0	-0.107	-0.057	35.152	0.002	0.002	0.000	0.000	0.000	0.000
78	D	90	ASP	-1	-0.891	-0.942	38.530	0.038	0.038	0.000	0.000	0.000	0.000
79	D	91	LEU	0	0.005	-0.009	32.510	0.002	0.002	0.000	0.000	0.000	0.000
80	D	92	LYS	1	0.900	0.945	34.199	-0.043	-0.043	0.000	0.000	0.000	0.000
81	D	93	ALA	0	0.053	0.042	36.891	0.000	0.000	0.000	0.000	0.000	0.000
82	D	94	GLN	0	-0.066	-0.028	37.334	0.002	0.002	0.000	0.000	0.000	0.000
83	D	95	VAL	0	0.000	-0.006	33.573	0.001	0.001	0.000	0.000	0.000	0.000
84	D	96	GLU	-1	-0.934	-0.965	36.866	0.049	0.049	0.000	0.000	0.000	0.000
85	D	97	LYS	1	0.915	0.962	39.518	-0.043	-0.043	0.000	0.000	0.000	0.000
86	D	98	LEU	0	-0.022	-0.033	36.587	0.000	0.000	0.000	0.000	0.000	0.000
87	D	99	THR	0	-0.001	0.012	36.557	0.000	0.000	0.000	0.000	0.000	0.000
88	D	100	GLN	0	0.062	0.036	39.208	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	101	GLN	0	0.025	0.016	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	102	GLY	0	0.046	0.030	40.075	0.000	0.000	0.000	0.000	0.000	0.000
91	D	103	GLU	-1	-0.927	-0.956	41.101	0.050	0.050	0.000	0.000	0.000	0.000
92	D	104	THR	0	-0.061	-0.043	43.211	-0.002	-0.002	0.000	0.000	0.000	0.000
93	D	105	LEU	0	-0.011	-0.015	42.436	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	106	ARG	1	0.913	0.964	38.398	-0.059	-0.059	0.000	0.000	0.000	0.000
95	D	107	ILE	0	-0.026	-0.012	44.036	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	108	THR	0	-0.038	-0.034	47.760	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	109	GLN	0	0.015	0.025	42.733	0.000	0.000	0.000	0.000	0.000	0.000
98	D	110	ARG	1	0.989	0.990	44.215	-0.048	-0.048	0.000	0.000	0.000	0.000
99	D	111	ASN	0	-0.039	-0.028	48.645	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	112	LEU	0	-0.048	-0.015	50.197	-0.002	-0.002	0.000	0.000	0.000	0.000
101	D	113	GLU	-1	-0.938	-0.976	45.808	0.049	0.049	0.000	0.000	0.000	0.000
102	D	114	ALA	0	-0.081	-0.027	50.754	0.000	0.000	0.000	0.000	0.000	0.000
103	D	115	ALA	0	-0.021	-0.002	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
104	D	116	PRO	0	0.033	0.032	54.549	0.001	0.001	0.000	0.000	0.000	0.000
105	D	117	ILE	0	0.010	0.003	53.694	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	118	THR	0	0.078	0.009	56.911	0.000	0.000	0.000	0.000	0.000	0.000
107	D	119	GLU	-1	-0.891	-0.959	59.303	0.025	0.025	0.000	0.000	0.000	0.000
108	D	120	VAL	0	0.041	0.025	56.923	0.000	0.000	0.000	0.000	0.000	0.000
109	D	121	LEU	0	0.000	0.015	60.188	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	122	LYS	1	0.863	0.922	61.895	-0.025	-0.025	0.000	0.000	0.000	0.000
111	D	123	GLN	0	-0.007	0.002	62.461	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	124	GLU	-1	-0.888	-0.943	59.455	0.029	0.029	0.000	0.000	0.000	0.000
113	D	125	VAL	0	-0.019	-0.017	64.194	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	126	ASP	-1	-0.837	-0.906	67.299	0.021	0.021	0.000	0.000	0.000	0.000
115	D	127	GLU	-1	-0.963	-0.987	64.859	0.025	0.025	0.000	0.000	0.000	0.000
116	D	128	LEU	0	0.028	0.006	65.597	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	129	ARG	1	0.788	0.897	69.089	-0.021	-0.021	0.000	0.000	0.000	0.000
118	D	130	GLN	0	-0.054	-0.032	71.824	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	131	GLN	0	-0.021	0.003	67.929	0.000	0.000	0.000	0.000	0.000	0.000
120	D	132	VAL	0	0.002	-0.004	72.219	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	133	SER	0	0.061	0.026	74.467	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	134	ALA	0	-0.006	0.005	75.951	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	135	ASN	0	-0.043	-0.035	73.472	0.000	0.000	0.000	0.000	0.000	0.000
124	D	136	ASP	-1	-0.882	-0.928	77.209	0.017	0.017	0.000	0.000	0.000	0.000
125	D	137	GLU	-1	-0.939	-0.979	80.097	0.015	0.015	0.000	0.000	0.000	0.000
126	D	138	LYS	1	0.876	0.939	75.905	-0.019	-0.019	0.000	0.000	0.000	0.000
127	D	139	LEU	0	0.028	0.004	79.073	0.000	0.000	0.000	0.000	0.000	0.000
128	D	140	ARG	1	0.936	0.979	82.184	-0.015	-0.015	0.000	0.000	0.000	0.000
129	D	141	LEU	0	0.021	0.000	85.146	0.000	0.000	0.000	0.000	0.000	0.000
130	D	142	VAL	0	-0.050	-0.016	82.617	0.000	0.000	0.000	0.000	0.000	0.000
131	D	143	ARG	1	0.926	0.949	82.513	-0.016	-0.016	0.000	0.000	0.000	0.000
132	D	144	GLU	-1	-0.990	-0.960	87.683	0.013	0.013	0.000	0.000	0.000	0.000
133	D	145	SER	0	-0.069	-0.031	89.776	0.000	0.000	0.000	0.000	0.000	0.000
134	D	146	ASN	0	-0.029	-0.011	86.115	0.000	0.000	0.000	0.000	0.000	0.000
135	D	147	ALA	0	0.040	0.011	89.072	0.000	0.000	0.000	0.000	0.000	0.000
136	D	148	ILE	0	-0.073	-0.042	82.234	0.000	0.000	0.000	0.000	0.000	0.000
137	D	149	VAL	0	0.004	0.008	85.049	0.000	0.000	0.000	0.000	0.000	0.000
138	D	150	SER	0	-0.001	0.001	81.371	0.000	0.000	0.000	0.000	0.000	0.000
139	D	151	ASP	-1	-0.802	-0.915	78.525	0.016	0.016	0.000	0.000	0.000	0.000
140	D	152	ALA	0	-0.024	-0.028	81.650	0.000	0.000	0.000	0.000	0.000	0.000
141	D	153	ASP	-1	-0.887	-0.937	83.335	0.014	0.014	0.000	0.000	0.000	0.000
142	D	154	MET	0	-0.017	-0.013	85.093	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	155	LEU	0	0.022	0.026	82.529	0.000	0.000	0.000	0.000	0.000	0.000
144	D	156	THR	0	-0.014	-0.047	86.501	0.000	0.000	0.000	0.000	0.000	0.000
145	D	157	LEU	0	-0.044	0.012	89.347	0.000	0.000	0.000	0.000	0.000	0.000
146	D	158	GLN	0	0.019	0.015	87.741	0.000	0.000	0.000	0.000	0.000	0.000
147	D	159	LYS	1	0.766	0.977	90.370	-0.012	-0.012	0.000	0.000	0.000	0.000
148	D	160	ASN	0	0.022	-0.002	92.172	0.000	0.000	0.000	0.000	0.000	0.000
149	D	161	TYR	0	-0.009	-0.022	94.888	0.000	0.000	0.000	0.000	0.000	0.000
150	D	162	LYS	1	0.926	0.974	93.484	-0.011	-0.011	0.000	0.000	0.000	0.000
151	D	163	ASP	-1	-0.798	-0.881	95.347	0.011	0.011	0.000	0.000	0.000	0.000
152	D	164	ALA	0	-0.013	-0.001	98.031	0.000	0.000	0.000	0.000	0.000	0.000
153	D	165	MET	0	-0.002	-0.003	99.513	0.000	0.000	0.000	0.000	0.000	0.000
154	D	166	THR	0	-0.058	-0.046	98.639	0.000	0.000	0.000	0.000	0.000	0.000
155	D	167	ALA	0	-0.010	0.000	101.329	0.000	0.000	0.000	0.000	0.000	0.000
156	D	168	TRP	0	0.032	0.020	103.808	0.000	0.000	0.000	0.000	0.000	0.000
157	D	169	ALA	0	-0.002	-0.004	104.430	0.000	0.000	0.000	0.000	0.000	0.000
158	D	170	THR	0	-0.006	-0.024	104.297	0.000	0.000	0.000	0.000	0.000	0.000
159	D	171	ARG	1	0.939	0.962	105.130	-0.009	-0.009	0.000	0.000	0.000	0.000
160	D	172	ARG	1	0.877	0.944	109.330	-0.008	-0.008	0.000	0.000	0.000	0.000
161	D	173	ALA	0	-0.013	0.002	109.374	0.000	0.000	0.000	0.000	0.000	0.000
162	D	174	LYS	1	0.987	0.997	110.957	-0.008	-0.008	0.000	0.000	0.000	0.000
163	D	175	CYS	0	-0.049	-0.022	112.674	0.000	0.000	0.000	0.000	0.000	0.000
164	D	176	ARG	1	0.968	0.962	114.868	-0.007	-0.007	0.000	0.000	0.000	0.000
165	D	177	GLU	-1	-0.892	-0.930	111.807	0.008	0.008	0.000	0.000	0.000	0.000
166	D	178	VAL	0	-0.034	-0.016	116.358	0.000	0.000	0.000	0.000	0.000	0.000
167	D	179	ILE	0	-0.019	-0.015	118.896	0.000	0.000	0.000	0.000	0.000	0.000
168	D	180	ASP	-1	-0.883	-0.927	119.113	0.007	0.007	0.000	0.000	0.000	0.000
169	D	181	THR	0	-0.025	-0.003	120.875	0.000	0.000	0.000	0.000	0.000	0.000
170	D	182	LEU	0	-0.042	-0.030	122.975	0.000	0.000	0.000	0.000	0.000	0.000
171	D	183	SER	0	-0.049	-0.027	124.128	0.000	0.000	0.000	0.000	0.000	0.000
172	D	184	GLU	-1	-0.874	-0.954	124.897	0.006	0.006	0.000	0.000	0.000	0.000
173	D	185	GLY	0	-0.066	-0.023	127.432	0.000	0.000	0.000	0.000	0.000	0.000
174	D	186	MET	0	-0.093	-0.040	129.294	0.000	0.000	0.000	0.000	0.000	0.000
175	D	187	GLY	0	0.016	0.019	130.398	0.000	0.000	0.000	0.000	0.000	0.000
176	D	188	VAL	0	-0.043	-0.026	129.646	0.000	0.000	0.000	0.000	0.000	0.000
177	D	189	LYS	1	0.998	0.989	126.890	-0.006	-0.006	0.000	0.000	0.000	0.000
178	D	190	PRO	0	0.090	0.046	122.237	0.000	0.000	0.000	0.000	0.000	0.000
179	D	191	SER	0	-0.058	-0.042	123.298	0.000	0.000	0.000	0.000	0.000	0.000
180	D	192	ALA	0	0.005	0.011	124.292	0.000	0.000	0.000	0.000	0.000	0.000
181	D	193	PHE	0	0.058	0.014	123.802	0.000	0.000	0.000	0.000	0.000	0.000
182	D	194	MET	0	-0.057	-0.030	119.636	0.000	0.000	0.000	0.000	0.000	0.000
183	D	195	ASP	-1	-0.852	-0.918	124.136	0.007	0.007	0.000	0.000	0.000	0.000
184	D	196	GLN	0	-0.126	-0.047	126.275	0.000	0.000	0.000	0.000	0.000	0.000
185	D	197	LEU	0	-0.066	-0.056	124.356	0.000	0.000	0.000	0.000	0.000	0.000
186	D	198	GLY	0	0.009	0.026	124.514	0.000	0.000	0.000	0.000	0.000	0.000
187	D	199	LEU	0	-0.083	-0.038	119.461	0.000	0.000	0.000	0.000	0.000	0.000
188	D	200	GLU	-1	-0.899	-0.942	117.476	0.007	0.007	0.000	0.000	0.000	0.000
189	D	201	GLU	-1	-0.886	-0.952	113.789	0.008	0.008	0.000	0.000	0.000	0.000
190	D	202	GLY	0	-0.007	0.007	114.350	0.000	0.000	0.000	0.000	0.000	0.000
191	D	203	LEU	0	-0.031	-0.019	108.526	0.000	0.000	0.000	0.000	0.000	0.000
192	D	204	PRO	0	0.046	0.049	111.758	0.000	0.000	0.000	0.000	0.000	0.000
193	D	205	MET	0	0.007	-0.029	107.988	0.000	0.000	0.000	0.000	0.000	0.000
194	D	206	THR	0	0.040	0.016	108.557	0.000	0.000	0.000	0.000	0.000	0.000
195	D	207	THR	0	0.076	0.017	107.551	0.000	0.000	0.000	0.000	0.000	0.000
196	D	208	TYR	0	0.042	0.028	102.619	0.000	0.000	0.000	0.000	0.000	0.000
197	D	209	THR	0	-0.037	-0.016	103.797	0.000	0.000	0.000	0.000	0.000	0.000
198	D	210	GLU	-1	-1.002	-1.005	103.168	0.009	0.009	0.000	0.000	0.000	0.000
199	D	211	MET	0	-0.015	-0.025	101.807	0.000	0.000	0.000	0.000	0.000	0.000
200	D	212	LYS	1	0.936	0.983	99.121	-0.010	-0.010	0.000	0.000	0.000	0.000
201	D	213	LYS	1	0.923	0.979	98.033	-0.009	-0.009	0.000	0.000	0.000	0.000
202	D	214	ALA	0	-0.032	-0.020	97.125	0.000	0.000	0.000	0.000	0.000	0.000
203	D	215	LEU	0	0.039	0.017	93.479	0.000	0.000	0.000	0.000	0.000	0.000
204	D	216	PRO	0	0.024	0.052	93.144	0.000	0.000	0.000	0.000	0.000	0.000
205	D	217	PRO	0	-0.036	-0.016	93.814	0.000	0.000	0.000	0.000	0.000	0.000
206	D	218	VAL	0	0.053	0.037	88.192	0.000	0.000	0.000	0.000	0.000	0.000
207	D	219	ASN	0	-0.058	-0.042	89.821	0.000	0.000	0.000	0.000	0.000	0.000
208	D	220	VAL	0	-0.015	-0.004	86.424	0.000	0.000	0.000	0.000	0.000	0.000
209	D	221	SER	0	0.030	-0.035	87.987	0.000	0.000	0.000	0.000	0.000	0.000
210	D	222	LYS	1	1.024	0.979	84.983	-0.014	-0.014	0.000	0.000	0.000	0.000
211	D	223	ALA	0	-0.017	-0.009	81.957	0.000	0.000	0.000	0.000	0.000	0.000
212	D	224	ASP	-1	-0.912	-0.964	78.173	0.016	0.016	0.000	0.000	0.000	0.000
213	D	225	ILE	0	-0.011	-0.015	77.598	0.000	0.000	0.000	0.000	0.000	0.000
214	D	226	NME	0	0.020	0.022	78.216	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:7:ACE )