FMO DATABASE

FMODB ID: 7GJYK

Calculation Name: 4MEM-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MEM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5D006

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	-2384386.365453
FMO2-HF: Nuclear repulsion	2298712.897176
FMO2-HF: Total energy	-85673.468277
FMO2-MP2: Total energy	-85925.481014

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:25:ACE )

Summations of interaction energy for fragment #1(A:25: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.
1.201	2.485	-0.004	-0.6	-0.68	-0.001

Interaction energy analysis for fragmet #1(A:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.006

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	A	27	MET	0	-0.027	0.003	3.674	0.547	1.831	-0.004	-0.600	-0.680	-0.001
4	A	28	PRO	0	-0.031	-0.010	5.684	0.055	0.055	0.000	0.000	0.000	0.000
5	A	29	ASP	-1	-0.801	-0.899	8.871	-0.127	-0.127	0.000	0.000	0.000	0.000
6	A	30	LEU	0	0.011	0.016	11.138	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	31	ASP	-1	-0.833	-0.924	13.386	-0.097	-0.097	0.000	0.000	0.000	0.000
8	A	32	GLN	0	-0.011	-0.016	12.375	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	33	GLN	0	0.053	0.051	9.813	0.048	0.048	0.000	0.000	0.000	0.000
10	A	34	TRP	0	0.009	0.000	14.392	0.019	0.019	0.000	0.000	0.000	0.000
11	A	35	ARG	1	0.843	0.924	17.858	0.119	0.119	0.000	0.000	0.000	0.000
12	A	36	GLN	0	0.011	0.011	14.464	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.014	-0.003	15.740	0.009	0.009	0.000	0.000	0.000	0.000
14	A	38	GLY	0	-0.005	-0.007	18.964	0.014	0.014	0.000	0.000	0.000	0.000
15	A	39	ASN	0	0.000	-0.015	21.702	0.016	0.016	0.000	0.000	0.000	0.000
16	A	40	GLY	0	-0.022	-0.002	21.634	0.002	0.002	0.000	0.000	0.000	0.000
17	A	41	ARG	1	0.904	0.934	22.677	0.050	0.050	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.955	-0.945	25.200	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	43	ARG	1	0.758	0.867	25.064	0.097	0.097	0.000	0.000	0.000	0.000
20	A	44	PRO	0	-0.019	-0.013	27.880	0.006	0.006	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.031	0.011	30.550	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.923	0.955	28.781	0.080	0.080	0.000	0.000	0.000	0.000
23	A	47	ALA	0	0.065	0.031	32.270	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	48	GLY	0	0.051	0.034	32.790	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	49	GLU	-1	-0.819	-0.880	28.142	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	50	SER	0	-0.057	-0.090	25.453	0.006	0.006	0.000	0.000	0.000	0.000
27	A	51	TRP	0	-0.030	-0.020	25.157	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	52	PHE	0	0.032	0.012	22.107	0.002	0.002	0.000	0.000	0.000	0.000
29	A	53	LEU	0	0.001	0.012	24.151	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	54	VAL	0	-0.033	-0.011	20.377	0.002	0.002	0.000	0.000	0.000	0.000
31	A	55	GLU	-1	-0.737	-0.858	22.997	0.032	0.032	0.000	0.000	0.000	0.000
32	A	56	LYS	1	0.882	0.936	23.519	0.001	0.001	0.000	0.000	0.000	0.000
33	A	57	HIS	1	0.829	0.874	24.726	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	58	TRP	0	0.032	0.029	14.891	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	59	TYR	0	0.069	0.030	19.978	0.004	0.004	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.861	0.924	20.944	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	61	GLN	0	0.011	0.012	18.576	0.004	0.004	0.000	0.000	0.000	0.000
38	A	62	TRP	0	0.024	0.014	14.142	0.008	0.008	0.000	0.000	0.000	0.000
39	A	63	GLU	-1	-0.856	-0.930	17.145	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	64	ALA	0	-0.061	-0.037	19.731	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	65	TYR	0	-0.079	-0.056	10.594	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	66	VAL	0	-0.028	-0.010	14.268	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	67	LYS	1	0.827	0.902	16.242	0.002	0.002	0.000	0.000	0.000	0.000
44	A	68	GLY	0	-0.014	0.009	18.472	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	69	GLY	0	-0.030	-0.009	16.978	0.002	0.002	0.000	0.000	0.000	0.000
46	A	70	ASP	-1	-0.876	-0.943	14.685	0.134	0.134	0.000	0.000	0.000	0.000
47	A	71	GLN	0	-0.023	-0.021	7.762	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.913	-0.934	10.567	0.417	0.417	0.000	0.000	0.000	0.000
49	A	73	ALA	0	-0.002	0.011	12.498	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	74	SER	0	-0.024	-0.032	14.666	0.022	0.022	0.000	0.000	0.000	0.000
51	A	75	THR	0	-0.037	-0.019	17.033	0.005	0.005	0.000	0.000	0.000	0.000
52	A	76	PHE	0	0.060	0.036	9.003	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	77	PRO	0	-0.029	-0.009	13.352	0.000	0.000	0.000	0.000	0.000	0.000
54	A	78	GLY	0	-0.013	-0.004	13.600	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	79	SER	0	-0.035	-0.019	13.083	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	80	ILE	0	-0.029	-0.013	14.683	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	81	ASN	0	0.006	0.003	17.181	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	82	ASN	0	0.031	0.009	20.550	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	83	SER	0	0.023	0.014	23.628	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.006	0.012	25.899	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.051	-0.034	25.822	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	86	PHE	0	-0.015	-0.002	24.587	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	87	GLU	-1	-0.959	-0.977	30.079	0.013	0.013	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.794	-0.900	32.775	0.021	0.021	0.000	0.000	0.000	0.000
65	A	89	GLN	0	-0.051	-0.034	26.532	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	90	ILE	0	-0.032	0.000	29.465	0.003	0.003	0.000	0.000	0.000	0.000
67	A	91	SER	0	-0.060	-0.052	31.471	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	92	TRP	0	0.007	0.003	25.505	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	93	HIS	1	0.932	0.976	30.027	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	94	LEU	0	-0.020	-0.013	28.875	0.002	0.002	0.000	0.000	0.000	0.000
71	A	95	ARG	1	0.987	1.006	32.266	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	96	GLU	-1	-0.866	-0.942	34.405	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	97	ARG	1	0.841	0.914	37.056	0.002	0.002	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.002	0.023	30.922	0.001	0.001	0.000	0.000	0.000	0.000
75	A	99	VAL	0	0.004	-0.015	34.215	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	100	GLU	-1	-0.940	-0.966	30.220	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	101	GLY	0	-0.026	-0.014	30.399	0.000	0.000	0.000	0.000	0.000	0.000
78	A	102	ASP	-1	-0.931	-0.955	31.177	0.001	0.001	0.000	0.000	0.000	0.000
79	A	103	ASP	-1	-0.869	-0.937	30.477	0.010	0.010	0.000	0.000	0.000	0.000
80	A	104	TYR	0	-0.018	-0.019	26.950	0.002	0.002	0.000	0.000	0.000	0.000
81	A	105	VAL	0	-0.048	-0.022	24.277	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	106	LEU	0	0.034	0.024	25.125	0.000	0.000	0.000	0.000	0.000	0.000
83	A	107	LEU	0	-0.035	-0.022	19.369	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	108	PRO	0	0.017	0.023	22.500	0.002	0.002	0.000	0.000	0.000	0.000
85	A	109	ALA	0	0.072	0.024	21.374	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	110	PRO	0	-0.053	-0.015	19.007	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	111	ALA	0	0.031	0.007	17.355	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	112	TRP	0	0.039	0.018	16.833	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	113	ASN	0	0.031	0.002	15.782	0.018	0.018	0.000	0.000	0.000	0.000
90	A	114	TYR	0	-0.034	-0.008	12.258	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.047	0.047	11.835	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	116	VAL	0	0.009	0.003	12.518	0.033	0.033	0.000	0.000	0.000	0.000
93	A	117	SER	0	-0.111	-0.069	9.474	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	118	TRP	0	-0.024	-0.016	7.743	0.021	0.021	0.000	0.000	0.000	0.000
95	A	119	TYR	0	-0.018	-0.035	8.122	0.159	0.159	0.000	0.000	0.000	0.000
96	A	120	GLY	0	0.019	0.022	10.801	0.061	0.061	0.000	0.000	0.000	0.000
97	A	121	LEU	0	-0.025	-0.021	12.400	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	122	LYS	1	0.935	0.964	16.106	-0.110	-0.110	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.945	-0.968	18.059	0.095	0.095	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.908	-0.955	19.028	0.072	0.072	0.000	0.000	0.000	0.000
101	A	125	GLN	0	-0.050	-0.031	20.797	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	126	PRO	0	0.016	0.029	20.679	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	127	PRO	0	-0.009	-0.020	20.336	0.001	0.001	0.000	0.000	0.000	0.000
104	A	128	ILE	0	-0.002	-0.001	22.080	0.000	0.000	0.000	0.000	0.000	0.000
105	A	129	GLU	-1	-0.833	-0.856	24.676	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	130	ARG	1	0.867	0.935	26.143	0.022	0.022	0.000	0.000	0.000	0.000
107	A	131	LYS	1	0.915	0.939	28.269	0.051	0.051	0.000	0.000	0.000	0.000
108	A	132	VAL	0	-0.055	-0.010	30.490	0.004	0.004	0.000	0.000	0.000	0.000
109	A	133	ILE	0	0.000	0.002	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	134	GLU	-1	-0.861	-0.959	36.631	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.011	0.001	39.755	0.002	0.002	0.000	0.000	0.000	0.000
112	A	136	PRO	0	0.031	0.013	42.890	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	137	GLY	0	-0.011	0.002	45.157	0.001	0.001	0.000	0.000	0.000	0.000
114	A	138	ILE	0	-0.053	-0.029	39.762	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	139	ARG	1	0.867	0.959	35.484	0.042	0.042	0.000	0.000	0.000	0.000
116	A	140	LYS	1	0.964	0.971	35.405	0.021	0.021	0.000	0.000	0.000	0.000
117	A	141	VAL	0	0.045	0.029	29.702	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	142	GLU	-1	-0.765	-0.862	32.847	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	143	VAL	0	0.007	-0.007	31.289	0.000	0.000	0.000	0.000	0.000	0.000
120	A	144	TYR	0	-0.058	-0.037	33.076	0.001	0.001	0.000	0.000	0.000	0.000
121	A	145	PRO	0	0.002	0.023	33.941	0.000	0.000	0.000	0.000	0.000	0.000
122	A	146	ILE	0	-0.015	0.015	37.016	0.002	0.002	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.900	-0.965	36.587	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	148	LEU	0	-0.012	0.002	40.296	0.001	0.001	0.000	0.000	0.000	0.000
125	A	149	LEU	0	0.008	0.009	42.738	0.000	0.000	0.000	0.000	0.000	0.000
126	A	150	LEU	0	0.030	0.010	43.736	0.000	0.000	0.000	0.000	0.000	0.000
127	A	151	VAL	0	0.032	0.017	46.310	0.001	0.001	0.000	0.000	0.000	0.000
128	A	152	GLN	0	0.048	0.029	49.054	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	153	HIS	0	-0.006	-0.024	51.381	0.001	0.001	0.000	0.000	0.000	0.000
130	A	154	SER	0	-0.049	-0.040	54.799	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	ASP	-1	-0.893	-0.941	50.052	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	156	MET	0	-0.040	-0.026	50.960	0.000	0.000	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.977	-0.970	50.289	0.001	0.001	0.000	0.000	0.000	0.000
134	A	158	THR	0	-0.047	-0.023	45.584	0.001	0.001	0.000	0.000	0.000	0.000
135	A	159	ALA	0	-0.025	-0.011	45.969	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.014	-0.004	41.024	0.001	0.001	0.000	0.000	0.000	0.000
137	A	161	THR	0	-0.013	-0.009	38.911	0.000	0.000	0.000	0.000	0.000	0.000
138	A	162	ILE	0	-0.024	-0.007	38.542	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	163	GLN	0	-0.023	-0.008	32.954	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	164	PHE	0	0.010	-0.002	37.402	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	165	SER	0	-0.044	-0.060	37.369	0.000	0.000	0.000	0.000	0.000	0.000
142	A	166	TYR	0	-0.036	-0.028	38.999	0.001	0.001	0.000	0.000	0.000	0.000
143	A	167	SER	0	-0.080	-0.054	39.664	0.000	0.000	0.000	0.000	0.000	0.000
144	A	168	ASP	-1	-0.792	-0.885	39.639	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	169	SER	0	0.023	0.009	42.610	0.002	0.002	0.000	0.000	0.000	0.000
146	A	170	VAL	0	0.029	0.008	45.652	0.000	0.000	0.000	0.000	0.000	0.000
147	A	171	ASP	-1	-0.952	-0.980	48.015	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.031	0.023	40.254	0.000	0.000	0.000	0.000	0.000	0.000
149	A	173	VAL	0	-0.001	0.003	43.829	0.000	0.000	0.000	0.000	0.000	0.000
150	A	174	LEU	0	-0.048	-0.022	44.999	0.001	0.001	0.000	0.000	0.000	0.000
151	A	175	GLN	0	-0.002	-0.012	44.376	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	THR	0	0.033	0.026	40.197	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	ALA	0	-0.013	-0.013	42.765	0.001	0.001	0.000	0.000	0.000	0.000
154	A	178	ARG	1	0.783	0.869	45.144	0.016	0.016	0.000	0.000	0.000	0.000
155	A	179	GLU	-1	-0.941	-0.955	40.535	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	180	GLN	0	-0.030	-0.020	38.050	0.000	0.000	0.000	0.000	0.000	0.000
157	A	181	PHE	0	-0.079	-0.045	42.477	0.001	0.001	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.078	-0.030	43.705	0.001	0.001	0.000	0.000	0.000	0.000
159	A	183	VAL	0	-0.013	0.002	46.286	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	GLU	-1	-0.874	-0.901	48.572	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	185	PRO	0	-0.016	-0.024	49.454	0.000	0.000	0.000	0.000	0.000	0.000
162	A	186	GLN	0	-0.072	-0.069	51.216	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	187	GLU	-1	-0.935	-0.955	53.541	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.829	-0.890	54.206	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	189	THR	0	0.045	0.005	51.766	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.795	0.915	54.038	0.008	0.008	0.000	0.000	0.000	0.000
167	A	191	LEU	0	0.052	0.028	49.193	0.001	0.001	0.000	0.000	0.000	0.000
168	A	192	TRP	0	-0.036	-0.014	53.374	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	THR	0	0.013	0.004	51.347	0.000	0.000	0.000	0.000	0.000	0.000
170	A	194	LYS	1	0.967	0.992	53.476	0.002	0.002	0.000	0.000	0.000	0.000
171	A	195	ASN	0	0.083	0.055	53.359	0.001	0.001	0.000	0.000	0.000	0.000
172	A	196	SER	0	-0.019	-0.042	52.649	0.001	0.001	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.957	-0.925	54.924	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	198	GLY	0	-0.039	-0.035	58.088	0.001	0.001	0.000	0.000	0.000	0.000
175	A	199	SER	0	-0.055	-0.040	58.264	0.001	0.001	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.044	-0.015	56.641	0.000	0.000	0.000	0.000	0.000	0.000
177	A	201	ASP	-1	-0.863	-0.929	57.519	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	202	ARG	1	0.915	0.946	57.023	0.008	0.008	0.000	0.000	0.000	0.000
179	A	203	LEU	0	0.022	0.004	51.157	0.000	0.000	0.000	0.000	0.000	0.000
180	A	204	CYS	0	-0.089	-0.043	54.981	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	205	ASN	0	0.028	0.006	55.256	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	206	THR	0	0.025	0.004	51.284	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	GLN	0	0.017	0.007	50.317	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	208	ILE	0	-0.030	-0.002	50.398	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	209	THR	0	0.007	0.005	45.604	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	LEU	0	0.015	0.002	43.099	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	LEU	0	-0.023	-0.010	44.504	0.001	0.001	0.000	0.000	0.000	0.000
188	A	212	ASP	-1	-0.899	-0.955	46.921	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	213	ALA	0	-0.089	-0.035	49.415	0.001	0.001	0.000	0.000	0.000	0.000
190	A	214	CYS	0	-0.098	-0.040	49.716	0.001	0.001	0.000	0.000	0.000	0.000
191	A	215	LEU	0	-0.020	-0.005	46.736	0.001	0.001	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.917	-0.965	46.250	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	217	THR	0	0.010	-0.005	40.400	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	218	GLY	0	-0.005	-0.015	43.152	0.001	0.001	0.000	0.000	0.000	0.000
195	A	219	GLN	0	-0.041	-0.009	44.273	0.001	0.001	0.000	0.000	0.000	0.000
196	A	220	LEU	0	-0.020	-0.010	46.950	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	VAL	0	-0.027	-0.018	47.892	0.000	0.000	0.000	0.000	0.000	0.000
198	A	222	ILE	0	0.004	0.005	49.428	0.000	0.000	0.000	0.000	0.000	0.000
199	A	223	MET	0	0.002	0.010	49.567	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	224	GLU	-1	-0.722	-0.856	52.009	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	225	THR	0	0.083	0.025	53.626	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	226	ARG	1	0.771	0.898	56.026	0.011	0.011	0.000	0.000	0.000	0.000
203	A	227	ASN	0	0.023	0.017	59.294	0.000	0.000	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.981	0.967	58.688	0.009	0.009	0.000	0.000	0.000	0.000
205	A	229	ASP	-1	-0.846	-0.892	63.280	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	230	GLY	0	-0.022	-0.009	64.101	0.000	0.000	0.000	0.000	0.000	0.000
207	A	231	THR	0	-0.041	-0.038	64.757	0.000	0.000	0.000	0.000	0.000	0.000
208	A	232	TRP	0	0.007	-0.016	57.244	0.000	0.000	0.000	0.000	0.000	0.000
209	A	233	PRO	0	0.039	0.037	59.215	0.001	0.001	0.000	0.000	0.000	0.000
210	A	234	SER	0	-0.087	-0.048	60.098	0.001	0.001	0.000	0.000	0.000	0.000
211	A	235	ALA	0	-0.075	-0.052	62.149	0.000	0.000	0.000	0.000	0.000	0.000
212	A	236	GLN	0	-0.037	-0.032	64.899	0.000	0.000	0.000	0.000	0.000	0.000
213	A	237	LEU	0	-0.024	-0.010	67.617	0.000	0.000	0.000	0.000	0.000	0.000
214	A	238	NME	0	-0.011	0.010	70.595	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:25:ACE )