FMO DATABASE

FMODB ID: Q839Y

Calculation Name: 2ZZ8-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZZ8

Chain ID: A

ChEMBL ID:

UniProt ID: O34094

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2755955.129118
FMO2-HF: Nuclear repulsion	2667678.311159
FMO2-HF: Total energy	-88276.817959
FMO2-MP2: Total energy	-88537.249853

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:5:ACE )

Summations of interaction energy for fragment #1(A:5: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.
0.349	1.052	-0.005	-0.371	-0.326	0

Interaction energy analysis for fragmet #1(A:5: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 : -0.011

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].
3	A	7	LEU	0	-0.039	-0.006	3.859	1.402	2.105	-0.005	-0.371	-0.326
4	A	8	PRO	0	0.019	0.012	6.869	0.075	0.075	0.000	0.000	0.000
5	A	9	SER	0	0.040	0.018	8.683	-0.037	-0.037	0.000	0.000	0.000
6	A	10	LEU	0	0.005	0.013	10.839	0.057	0.057	0.000	0.000	0.000
7	A	11	LYS	1	0.908	0.964	13.940	0.102	0.102	0.000	0.000	0.000
8	A	12	SER	0	0.042	0.012	16.978	0.006	0.006	0.000	0.000	0.000
9	A	13	SER	0	-0.139	-0.113	20.617	0.013	0.013	0.000	0.000	0.000
10	A	14	PHE	0	0.046	0.024	23.289	0.010	0.010	0.000	0.000	0.000
11	A	15	VAL	0	-0.037	-0.025	22.727	-0.003	-0.003	0.000	0.000	0.000
12	A	16	LEU	0	-0.035	-0.011	19.900	0.001	0.001	0.000	0.000	0.000
13	A	17	SER	0	0.019	0.001	23.151	0.003	0.003	0.000	0.000	0.000
14	A	18	GLU	-1	-0.857	-0.906	23.824	-0.001	-0.001	0.000	0.000	0.000
15	A	19	ASP	-1	-0.873	-0.916	23.829	0.027	0.027	0.000	0.000	0.000
16	A	20	THR	0	-0.007	-0.009	25.903	0.000	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.016	-0.005	24.651	0.006	0.006	0.000	0.000	0.000
18	A	22	PRO	0	0.013	0.004	25.882	-0.004	-0.004	0.000	0.000	0.000
19	A	23	GLY	0	-0.023	-0.010	28.892	0.003	0.003	0.000	0.000	0.000
20	A	24	THR	0	-0.038	0.004	29.685	-0.003	-0.003	0.000	0.000	0.000
21	A	25	ASN	0	-0.068	-0.044	31.874	-0.004	-0.004	0.000	0.000	0.000
22	A	26	GLU	-1	-0.898	-0.953	28.213	0.035	0.035	0.000	0.000	0.000
23	A	27	THR	0	-0.019	-0.004	27.302	0.005	0.005	0.000	0.000	0.000
24	A	28	VAL	0	-0.001	-0.003	20.708	-0.001	-0.001	0.000	0.000	0.000
25	A	29	LYS	1	0.828	0.897	23.278	0.005	0.005	0.000	0.000	0.000
26	A	30	THR	0	0.004	0.006	18.313	0.001	0.001	0.000	0.000	0.000
27	A	31	LEU	0	-0.043	-0.026	18.578	-0.006	-0.006	0.000	0.000	0.000
28	A	32	LEU	0	0.038	0.018	18.390	-0.001	-0.001	0.000	0.000	0.000
29	A	33	PRO	0	-0.013	0.007	14.927	-0.008	-0.008	0.000	0.000	0.000
30	A	34	TYR	0	-0.014	-0.036	16.976	0.013	0.013	0.000	0.000	0.000
31	A	35	GLY	0	0.009	0.013	16.860	-0.019	-0.019	0.000	0.000	0.000
32	A	36	SER	0	0.004	0.001	18.070	-0.007	-0.007	0.000	0.000	0.000
33	A	37	VAL	0	-0.019	-0.014	13.586	0.022	0.022	0.000	0.000	0.000
34	A	38	ILE	0	0.035	0.034	15.413	-0.025	-0.025	0.000	0.000	0.000
35	A	39	ASN	0	-0.033	-0.007	11.087	0.112	0.112	0.000	0.000	0.000
36	A	40	TYR	0	0.024	0.015	14.019	-0.004	-0.004	0.000	0.000	0.000
37	A	41	TYR	0	0.059	0.021	8.583	0.016	0.016	0.000	0.000	0.000
38	A	42	GLY	0	-0.010	-0.008	15.344	0.040	0.040	0.000	0.000	0.000
39	A	43	TYR	0	-0.010	-0.024	17.874	-0.007	-0.007	0.000	0.000	0.000
40	A	44	VAL	0	-0.038	0.004	20.411	0.012	0.012	0.000	0.000	0.000
41	A	45	LYS	1	0.998	1.002	23.684	0.130	0.130	0.000	0.000	0.000
42	A	46	PRO	0	0.047	0.003	25.442	0.005	0.005	0.000	0.000	0.000
43	A	47	GLY	0	-0.020	-0.002	28.368	0.001	0.001	0.000	0.000	0.000
44	A	48	GLN	0	0.006	0.015	26.547	-0.001	-0.001	0.000	0.000	0.000
45	A	49	ALA	0	0.008	0.001	30.359	0.001	0.001	0.000	0.000	0.000
46	A	50	PRO	0	-0.048	-0.019	30.900	-0.005	-0.005	0.000	0.000	0.000
47	A	51	ASP	-1	-0.792	-0.884	29.292	-0.104	-0.104	0.000	0.000	0.000
48	A	52	GLY	0	-0.028	-0.013	32.439	0.005	0.005	0.000	0.000	0.000
49	A	53	LEU	0	-0.024	-0.009	33.372	-0.002	-0.002	0.000	0.000	0.000
50	A	54	VAL	0	0.001	-0.009	31.454	0.000	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.831	-0.912	34.460	-0.045	-0.045	0.000	0.000	0.000
52	A	56	GLY	0	-0.001	0.015	36.576	0.003	0.003	0.000	0.000	0.000
53	A	57	ASN	0	-0.004	-0.002	35.862	-0.001	-0.001	0.000	0.000	0.000
54	A	58	LYS	1	0.772	0.889	31.136	0.052	0.052	0.000	0.000	0.000
55	A	59	LYS	1	0.958	0.976	30.615	0.067	0.067	0.000	0.000	0.000
56	A	60	ALA	0	0.005	0.028	29.052	-0.005	-0.005	0.000	0.000	0.000
57	A	61	TYR	0	-0.014	-0.013	25.869	0.004	0.004	0.000	0.000	0.000
58	A	62	TYR	0	-0.034	-0.038	27.005	-0.002	-0.002	0.000	0.000	0.000
59	A	63	LEU	0	-0.008	0.002	20.456	-0.006	-0.006	0.000	0.000	0.000
60	A	64	TYR	0	-0.029	-0.011	25.198	0.012	0.012	0.000	0.000	0.000
61	A	65	VAL	0	0.035	0.004	23.391	-0.015	-0.015	0.000	0.000	0.000
62	A	66	TRP	0	-0.014	-0.008	25.733	0.016	0.016	0.000	0.000	0.000
63	A	67	ILE	0	-0.002	-0.009	25.680	-0.014	-0.014	0.000	0.000	0.000
64	A	68	PRO	0	0.062	0.026	26.183	0.012	0.012	0.000	0.000	0.000
65	A	69	ALA	0	0.018	0.002	28.991	0.009	0.009	0.000	0.000	0.000
66	A	70	VAL	0	-0.006	-0.001	29.533	-0.004	-0.004	0.000	0.000	0.000
67	A	71	ILE	0	-0.024	-0.004	25.861	-0.004	-0.004	0.000	0.000	0.000
68	A	72	ALA	0	-0.002	-0.016	26.997	0.008	0.008	0.000	0.000	0.000
69	A	73	GLU	-1	-0.766	-0.854	23.364	-0.096	-0.096	0.000	0.000	0.000
70	A	74	MET	0	0.030	0.036	22.640	-0.013	-0.013	0.000	0.000	0.000
71	A	75	GLY	0	-0.017	0.006	20.402	0.015	0.015	0.000	0.000	0.000
72	A	76	VAL	0	0.011	0.003	19.639	-0.025	-0.025	0.000	0.000	0.000
73	A	77	ARG	1	0.871	0.924	11.080	0.468	0.468	0.000	0.000	0.000
74	A	78	MET	0	-0.033	0.003	17.138	-0.040	-0.040	0.000	0.000	0.000
75	A	79	ILE	0	-0.023	-0.005	11.338	0.027	0.027	0.000	0.000	0.000
76	A	80	SER	0	-0.046	0.007	15.020	-0.025	-0.025	0.000	0.000	0.000
77	A	81	PRO	0	0.021	0.015	14.648	0.026	0.026	0.000	0.000	0.000
78	A	82	THR	0	-0.063	-0.066	11.145	0.005	0.005	0.000	0.000	0.000
79	A	83	GLY	0	0.025	0.031	10.204	-0.048	-0.048	0.000	0.000	0.000
80	A	84	GLU	-1	-0.953	-0.993	10.825	-0.205	-0.205	0.000	0.000	0.000
81	A	85	ILE	0	-0.033	-0.030	7.880	0.012	0.012	0.000	0.000	0.000
82	A	86	GLY	0	-0.019	0.009	7.406	-0.275	-0.275	0.000	0.000	0.000
83	A	87	GLU	-1	-0.936	-0.982	8.463	-0.381	-0.381	0.000	0.000	0.000
84	A	88	PRO	0	-0.069	-0.025	8.585	-0.201	-0.201	0.000	0.000	0.000
85	A	89	GLY	0	0.048	0.016	9.432	0.056	0.056	0.000	0.000	0.000
86	A	90	ASP	-1	-0.952	-0.983	10.114	-0.387	-0.387	0.000	0.000	0.000
87	A	91	GLY	0	0.036	0.029	12.298	0.083	0.083	0.000	0.000	0.000
88	A	92	ASP	-1	-0.860	-0.927	9.739	-1.102	-1.102	0.000	0.000	0.000
89	A	93	LEU	0	-0.020	-0.007	13.298	0.072	0.072	0.000	0.000	0.000
90	A	94	VAL	0	0.006	-0.005	13.821	-0.028	-0.028	0.000	0.000	0.000
91	A	95	SER	0	-0.010	0.003	16.659	0.038	0.038	0.000	0.000	0.000
92	A	96	ASP	-1	-0.808	-0.919	19.795	-0.179	-0.179	0.000	0.000	0.000
93	A	97	ALA	0	-0.111	-0.063	22.091	0.008	0.008	0.000	0.000	0.000
94	A	98	PHE	0	0.009	-0.008	12.682	0.018	0.018	0.000	0.000	0.000
95	A	99	LYS	1	0.950	0.966	16.947	0.286	0.286	0.000	0.000	0.000
96	A	100	ALA	0	-0.045	-0.013	18.974	0.014	0.014	0.000	0.000	0.000
97	A	101	ALA	0	-0.028	0.019	18.978	0.015	0.015	0.000	0.000	0.000
98	A	102	THR	0	0.033	0.001	19.156	-0.011	-0.011	0.000	0.000	0.000
99	A	103	PRO	0	0.033	-0.001	15.531	-0.014	-0.014	0.000	0.000	0.000
100	A	104	GLU	-1	-0.909	-0.939	16.426	-0.055	-0.055	0.000	0.000	0.000
101	A	105	GLU	-1	-0.883	-0.944	18.955	-0.111	-0.111	0.000	0.000	0.000
102	A	106	LYS	1	0.805	0.921	14.480	0.260	0.260	0.000	0.000	0.000
103	A	107	SER	0	0.020	-0.010	14.708	-0.034	-0.034	0.000	0.000	0.000
104	A	108	MET	0	-0.023	0.013	15.864	0.026	0.026	0.000	0.000	0.000
105	A	109	PRO	0	-0.026	-0.011	18.143	-0.017	-0.017	0.000	0.000	0.000
106	A	110	HIS	0	0.039	0.015	19.302	0.017	0.017	0.000	0.000	0.000
107	A	111	TRP	0	-0.072	-0.067	20.225	0.012	0.012	0.000	0.000	0.000
108	A	112	PHE	0	0.049	0.016	19.958	-0.005	-0.005	0.000	0.000	0.000
109	A	113	ASP	-1	-0.811	-0.870	20.502	-0.074	-0.074	0.000	0.000	0.000
110	A	114	THR	0	0.040	0.040	20.881	-0.002	-0.002	0.000	0.000	0.000
111	A	115	TRP	0	-0.081	-0.027	23.531	0.005	0.005	0.000	0.000	0.000
112	A	116	ILE	0	0.004	-0.016	21.655	-0.006	-0.006	0.000	0.000	0.000
113	A	117	ARG	1	0.873	0.931	26.324	0.080	0.080	0.000	0.000	0.000
114	A	118	VAL	0	-0.003	0.004	26.149	-0.009	-0.009	0.000	0.000	0.000
115	A	119	GLU	-1	-0.859	-0.922	28.924	-0.070	-0.070	0.000	0.000	0.000
116	A	120	ARG	1	0.896	0.966	31.648	0.067	0.067	0.000	0.000	0.000
117	A	121	MET	0	-0.025	-0.012	32.599	0.006	0.006	0.000	0.000	0.000
118	A	122	SER	0	-0.016	-0.021	35.128	0.000	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.036	-0.009	34.863	0.003	0.003	0.000	0.000	0.000
120	A	124	ILE	0	-0.012	-0.001	35.930	-0.002	-0.002	0.000	0.000	0.000
121	A	125	MET	0	0.026	0.029	36.130	-0.003	-0.003	0.000	0.000	0.000
122	A	126	PRO	0	0.110	0.056	32.841	0.000	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.847	-0.916	34.407	-0.072	-0.072	0.000	0.000	0.000
124	A	128	GLN	0	-0.007	-0.023	37.058	0.002	0.002	0.000	0.000	0.000
125	A	129	ILE	0	0.019	0.019	30.708	0.002	0.002	0.000	0.000	0.000
126	A	130	ALA	0	0.016	0.003	34.583	0.000	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.786	0.884	35.474	0.075	0.075	0.000	0.000	0.000
128	A	132	ALA	0	0.020	0.014	35.893	0.002	0.002	0.000	0.000	0.000
129	A	133	ALA	0	-0.015	-0.004	33.226	0.001	0.001	0.000	0.000	0.000
130	A	134	LYS	1	0.929	0.971	34.987	0.068	0.068	0.000	0.000	0.000
131	A	135	ALA	0	-0.048	-0.007	38.075	0.005	0.005	0.000	0.000	0.000
132	A	136	LYS	1	0.867	0.922	38.247	0.048	0.048	0.000	0.000	0.000
133	A	137	PRO	0	0.036	0.004	35.528	-0.001	-0.001	0.000	0.000	0.000
134	A	138	VAL	0	-0.042	-0.016	37.183	0.005	0.005	0.000	0.000	0.000
135	A	139	GLN	0	0.025	0.003	38.538	0.003	0.003	0.000	0.000	0.000
136	A	140	NME	0	0.003	0.026	40.844	0.001	0.001	0.000	0.000	0.000
137	A	146	ACE	0	-0.002	-0.014	39.299	0.001	0.001	0.000	0.000	0.000
138	A	147	GLY	0	0.025	0.002	35.875	0.002	0.002	0.000	0.000	0.000
139	A	148	ASP	-1	-0.801	-0.885	30.298	-0.073	-0.073	0.000	0.000	0.000
140	A	149	ASP	-1	-0.855	-0.923	31.385	-0.077	-0.077	0.000	0.000	0.000
141	A	150	THR	0	-0.036	-0.012	32.423	0.000	0.000	0.000	0.000	0.000
142	A	151	TYR	0	-0.005	-0.017	33.403	-0.002	-0.002	0.000	0.000	0.000
143	A	152	LYS	1	0.968	1.014	28.154	0.077	0.077	0.000	0.000	0.000
144	A	153	GLU	-1	-0.797	-0.899	29.824	-0.069	-0.069	0.000	0.000	0.000
145	A	154	GLU	-1	-0.894	-0.940	25.803	-0.066	-0.066	0.000	0.000	0.000
146	A	155	ARG	1	0.894	0.950	27.319	0.046	0.046	0.000	0.000	0.000
147	A	156	HIS	1	0.810	0.897	26.140	0.056	0.056	0.000	0.000	0.000
148	A	157	ASN	0	0.041	0.041	21.217	-0.005	-0.005	0.000	0.000	0.000
149	A	158	LYS	1	0.990	1.000	20.156	0.039	0.039	0.000	0.000	0.000
150	A	159	TYR	0	0.012	-0.008	17.154	0.005	0.005	0.000	0.000	0.000
151	A	160	ASN	0	0.022	0.013	12.152	-0.017	-0.017	0.000	0.000	0.000
152	A	161	SER	0	0.002	0.009	15.958	-0.012	-0.012	0.000	0.000	0.000
153	A	162	LEU	0	-0.041	-0.025	16.449	-0.018	-0.018	0.000	0.000	0.000
154	A	163	THR	0	0.011	0.007	20.142	0.022	0.022	0.000	0.000	0.000
155	A	164	ARG	1	0.790	0.879	19.449	0.101	0.101	0.000	0.000	0.000
156	A	165	ILE	0	-0.001	0.004	24.520	0.010	0.010	0.000	0.000	0.000
157	A	166	LYS	1	0.944	0.948	26.176	0.063	0.063	0.000	0.000	0.000
158	A	167	ILE	0	0.036	0.027	29.055	0.003	0.003	0.000	0.000	0.000
159	A	168	PRO	0	0.007	-0.011	32.138	0.002	0.002	0.000	0.000	0.000
160	A	169	ASN	0	-0.038	-0.019	35.141	0.003	0.003	0.000	0.000	0.000
161	A	170	PRO	0	-0.030	-0.001	30.157	0.001	0.001	0.000	0.000	0.000
162	A	171	PRO	0	0.044	0.038	31.126	0.004	0.004	0.000	0.000	0.000
163	A	172	LYS	1	0.957	0.967	28.957	0.022	0.022	0.000	0.000	0.000
164	A	173	SER	0	0.021	0.010	28.850	-0.004	-0.004	0.000	0.000	0.000
165	A	174	PHE	0	0.073	0.017	25.462	-0.002	-0.002	0.000	0.000	0.000
166	A	175	ASP	-1	-0.876	-0.945	27.775	-0.039	-0.039	0.000	0.000	0.000
167	A	176	ASP	-1	-0.868	-0.941	30.012	-0.029	-0.029	0.000	0.000	0.000
168	A	177	LEU	0	-0.116	-0.060	27.972	-0.001	-0.001	0.000	0.000	0.000
169	A	178	LYS	1	0.921	0.968	31.209	0.036	0.036	0.000	0.000	0.000
170	A	179	ASN	0	-0.029	-0.016	33.873	0.000	0.000	0.000	0.000	0.000
171	A	180	ILE	0	-0.021	0.008	33.211	0.002	0.002	0.000	0.000	0.000
172	A	181	ASP	-1	-0.876	-0.948	36.362	-0.044	-0.044	0.000	0.000	0.000
173	A	182	THR	0	0.035	0.005	36.098	-0.002	-0.002	0.000	0.000	0.000
174	A	183	LYS	1	0.945	0.980	36.534	0.043	0.043	0.000	0.000	0.000
175	A	184	LYS	1	0.901	0.939	35.767	0.040	0.040	0.000	0.000	0.000
176	A	185	LEU	0	-0.051	-0.008	31.069	-0.002	-0.002	0.000	0.000	0.000
177	A	186	LEU	0	-0.006	0.008	28.290	0.002	0.002	0.000	0.000	0.000
178	A	187	VAL	0	-0.032	-0.018	31.809	-0.003	-0.003	0.000	0.000	0.000
179	A	188	ARG	1	0.862	0.941	31.190	0.082	0.082	0.000	0.000	0.000
180	A	189	GLY	0	0.013	-0.004	30.980	0.007	0.007	0.000	0.000	0.000
181	A	190	LEU	0	-0.005	0.008	29.555	-0.009	-0.009	0.000	0.000	0.000
182	A	191	TYR	0	-0.046	-0.039	27.708	0.009	0.009	0.000	0.000	0.000
183	A	192	ARG	1	0.885	0.932	28.139	0.078	0.078	0.000	0.000	0.000
184	A	193	ILE	0	0.013	0.004	22.687	0.006	0.006	0.000	0.000	0.000
185	A	194	SER	0	-0.041	-0.020	26.622	-0.001	-0.001	0.000	0.000	0.000
186	A	195	PHE	0	0.012	-0.003	22.570	-0.001	-0.001	0.000	0.000	0.000
187	A	196	THR	0	0.020	-0.030	25.830	0.006	0.006	0.000	0.000	0.000
188	A	197	THR	0	-0.027	-0.009	25.040	-0.002	-0.002	0.000	0.000	0.000
189	A	198	TYR	0	-0.069	-0.076	27.068	0.008	0.008	0.000	0.000	0.000
190	A	199	LYS	1	0.892	0.971	28.509	0.053	0.053	0.000	0.000	0.000
191	A	200	PRO	0	0.005	-0.011	28.383	0.002	0.002	0.000	0.000	0.000
192	A	201	GLY	0	0.061	0.035	26.068	-0.001	-0.001	0.000	0.000	0.000
193	A	202	GLU	-1	-0.971	-1.020	25.533	-0.064	-0.064	0.000	0.000	0.000
194	A	203	VAL	0	-0.011	0.006	23.328	-0.005	-0.005	0.000	0.000	0.000
195	A	204	LYS	1	0.920	0.960	23.165	0.081	0.081	0.000	0.000	0.000
196	A	205	GLY	0	0.051	0.031	20.640	-0.003	-0.003	0.000	0.000	0.000
197	A	206	SER	0	-0.012	-0.003	15.555	-0.009	-0.009	0.000	0.000	0.000
198	A	207	PHE	0	0.021	-0.009	15.868	0.021	0.021	0.000	0.000	0.000
199	A	208	VAL	0	0.023	0.013	11.439	-0.034	-0.034	0.000	0.000	0.000
200	A	209	ALA	0	-0.052	-0.023	14.657	0.026	0.026	0.000	0.000	0.000
201	A	210	SER	0	-0.033	-0.023	12.886	-0.027	-0.027	0.000	0.000	0.000
202	A	211	VAL	0	0.006	-0.001	15.604	0.051	0.051	0.000	0.000	0.000
203	A	212	GLY	0	-0.003	-0.006	17.943	-0.028	-0.028	0.000	0.000	0.000
204	A	213	LEU	0	-0.003	-0.005	18.766	0.026	0.026	0.000	0.000	0.000
205	A	214	LEU	0	-0.026	-0.017	21.154	-0.008	-0.008	0.000	0.000	0.000
206	A	215	PHE	0	0.054	0.033	23.229	0.008	0.008	0.000	0.000	0.000
207	A	216	PRO	0	0.002	-0.003	25.927	0.002	0.002	0.000	0.000	0.000
208	A	217	PRO	0	0.025	0.008	27.445	-0.004	-0.004	0.000	0.000	0.000
209	A	218	GLY	0	-0.025	-0.006	27.612	0.004	0.004	0.000	0.000	0.000
210	A	219	ILE	0	-0.033	-0.007	28.011	0.002	0.002	0.000	0.000	0.000
211	A	220	PRO	0	-0.006	-0.001	25.470	-0.007	-0.007	0.000	0.000	0.000
212	A	221	GLY	0	0.001	-0.004	22.735	0.000	0.000	0.000	0.000	0.000
213	A	222	VAL	0	0.032	0.012	23.817	0.003	0.003	0.000	0.000	0.000
214	A	223	SER	0	-0.020	-0.011	19.761	-0.002	-0.002	0.000	0.000	0.000
215	A	224	PRO	0	0.005	0.014	20.065	0.017	0.017	0.000	0.000	0.000
216	A	225	LEU	0	0.029	0.030	21.647	-0.019	-0.019	0.000	0.000	0.000
217	A	226	ILE	0	0.014	-0.009	19.091	0.012	0.012	0.000	0.000	0.000
218	A	227	HIS	0	0.040	0.028	22.638	-0.007	-0.007	0.000	0.000	0.000
219	A	228	SER	0	0.028	0.018	24.200	0.008	0.008	0.000	0.000	0.000
220	A	229	ASN	0	0.035	0.005	25.747	0.018	0.018	0.000	0.000	0.000
221	A	230	PRO	0	0.039	0.004	28.724	-0.004	-0.004	0.000	0.000	0.000
222	A	231	GLU	-1	-0.945	-0.974	30.912	-0.083	-0.083	0.000	0.000	0.000
223	A	232	GLU	-1	-0.948	-0.968	27.539	-0.122	-0.122	0.000	0.000	0.000
224	A	233	LEU	0	-0.023	-0.011	25.862	-0.003	-0.003	0.000	0.000	0.000
225	A	234	GLN	0	0.042	0.013	28.455	0.002	0.002	0.000	0.000	0.000
226	A	235	LYS	1	0.925	0.962	30.776	0.100	0.100	0.000	0.000	0.000
227	A	236	GLN	0	0.016	0.003	23.896	-0.004	-0.004	0.000	0.000	0.000
228	A	237	ALA	0	0.002	-0.010	28.697	-0.001	-0.001	0.000	0.000	0.000
229	A	238	ILE	0	-0.057	-0.027	30.129	0.005	0.005	0.000	0.000	0.000
230	A	239	ALA	0	0.015	0.022	29.974	0.003	0.003	0.000	0.000	0.000
231	A	240	ALA	0	-0.079	-0.042	28.039	0.001	0.001	0.000	0.000	0.000
232	A	241	GLU	-1	-0.938	-0.977	29.915	-0.097	-0.097	0.000	0.000	0.000
233	A	242	GLU	-2	-1.890	-1.919	33.250	-0.155	-0.155	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )