FMO DATABASE

FMODB ID: MM7KZ

Calculation Name: 3CUQ-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q96H20

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	221
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2406383.808145
FMO2-HF: Nuclear repulsion	2320036.361493
FMO2-HF: Total energy	-86347.446651
FMO2-MP2: Total energy	-86600.067206

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:33:ACE )

Summations of interaction energy for fragment #1(A:33: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.
1.535	2.5	-0.005	-0.427	-0.534	0

Interaction energy analysis for fragmet #1(A:33:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	35	GLN	0	-0.015	-0.007	3.846	0.870	1.835	-0.005	-0.427	-0.534
4	A	36	MET	0	0.026	0.009	5.833	0.209	0.209	0.000	0.000	0.000
5	A	37	SER	0	0.018	0.003	7.208	0.121	0.121	0.000	0.000	0.000
6	A	38	LYS	1	0.986	1.005	8.585	0.440	0.440	0.000	0.000	0.000
7	A	39	GLN	0	0.010	-0.026	10.304	0.091	0.091	0.000	0.000	0.000
8	A	40	LEU	0	0.013	0.026	11.523	0.066	0.066	0.000	0.000	0.000
9	A	41	ASP	-1	-0.896	-0.965	12.556	-0.507	-0.507	0.000	0.000	0.000
10	A	42	MET	0	-0.080	-0.025	14.682	0.065	0.065	0.000	0.000	0.000
11	A	43	PHE	0	0.042	0.022	16.836	0.037	0.037	0.000	0.000	0.000
12	A	44	LYS	1	0.931	0.980	16.522	0.349	0.349	0.000	0.000	0.000
13	A	45	THR	0	0.063	0.025	19.600	0.020	0.020	0.000	0.000	0.000
14	A	46	ASN	0	-0.044	-0.019	20.897	0.010	0.010	0.000	0.000	0.000
15	A	47	LEU	0	0.010	0.010	22.861	0.018	0.018	0.000	0.000	0.000
16	A	48	GLU	-1	-0.896	-0.955	22.238	-0.178	-0.178	0.000	0.000	0.000
17	A	49	GLU	-1	-0.941	-0.948	25.923	-0.095	-0.095	0.000	0.000	0.000
18	A	50	PHE	0	-0.017	-0.004	27.481	0.011	0.011	0.000	0.000	0.000
19	A	51	ALA	0	0.019	0.001	28.494	0.009	0.009	0.000	0.000	0.000
20	A	52	SER	0	-0.100	-0.063	30.088	0.011	0.011	0.000	0.000	0.000
21	A	53	LYS	1	0.933	0.961	32.048	0.072	0.072	0.000	0.000	0.000
22	A	54	HIS	0	-0.018	-0.003	32.430	0.011	0.011	0.000	0.000	0.000
23	A	55	LYS	1	0.967	1.000	33.968	0.075	0.075	0.000	0.000	0.000
24	A	56	GLN	0	-0.044	-0.049	34.899	-0.002	-0.002	0.000	0.000	0.000
25	A	57	GLU	-1	-0.865	-0.929	37.332	-0.055	-0.055	0.000	0.000	0.000
26	A	58	ILE	0	0.026	0.016	32.942	0.003	0.003	0.000	0.000	0.000
27	A	59	ARG	1	0.915	0.953	34.520	0.084	0.084	0.000	0.000	0.000
28	A	60	LYS	1	0.930	0.989	39.235	0.050	0.050	0.000	0.000	0.000
29	A	61	ASN	0	-0.035	-0.034	40.682	0.005	0.005	0.000	0.000	0.000
30	A	62	PRO	0	0.084	0.030	41.201	-0.003	-0.003	0.000	0.000	0.000
31	A	63	GLU	-1	-0.900	-0.956	41.007	-0.046	-0.046	0.000	0.000	0.000
32	A	64	PHE	0	-0.025	-0.008	34.980	-0.002	-0.002	0.000	0.000	0.000
33	A	65	ARG	1	0.894	0.958	36.421	0.058	0.058	0.000	0.000	0.000
34	A	66	VAL	0	0.048	0.033	35.749	-0.005	-0.005	0.000	0.000	0.000
35	A	67	GLN	0	0.016	0.028	36.055	-0.002	-0.002	0.000	0.000	0.000
36	A	68	PHE	0	-0.008	-0.005	28.369	-0.004	-0.004	0.000	0.000	0.000
37	A	69	GLN	0	-0.025	-0.027	31.413	-0.007	-0.007	0.000	0.000	0.000
38	A	70	ASP	-1	-0.856	-0.942	31.822	-0.062	-0.062	0.000	0.000	0.000
39	A	71	MET	0	-0.073	-0.033	30.470	0.000	0.000	0.000	0.000	0.000
40	A	72	CYS	0	-0.063	-0.024	27.732	-0.007	-0.007	0.000	0.000	0.000
41	A	73	ALA	0	0.036	0.007	27.329	-0.005	-0.005	0.000	0.000	0.000
42	A	74	THR	0	-0.047	-0.007	29.057	0.005	0.005	0.000	0.000	0.000
43	A	75	ILE	0	-0.079	-0.037	23.300	0.000	0.000	0.000	0.000	0.000
44	A	76	GLY	0	0.005	0.018	24.168	-0.003	-0.003	0.000	0.000	0.000
45	A	77	VAL	0	-0.089	-0.041	21.813	-0.014	-0.014	0.000	0.000	0.000
46	A	78	ASP	-1	-0.799	-0.931	24.450	-0.089	-0.089	0.000	0.000	0.000
47	A	79	PRO	0	-0.063	-0.027	25.715	-0.011	-0.011	0.000	0.000	0.000
48	A	80	LEU	0	0.028	-0.002	27.350	-0.003	-0.003	0.000	0.000	0.000
49	A	81	ALA	0	-0.024	0.030	25.187	0.003	0.003	0.000	0.000	0.000
50	A	82	SER	0	-0.014	-0.015	23.352	0.001	0.001	0.000	0.000	0.000
51	A	83	GLY	0	0.098	0.051	25.830	-0.001	-0.001	0.000	0.000	0.000
52	A	84	LYS	1	0.928	0.967	16.810	0.286	0.286	0.000	0.000	0.000
53	A	85	GLY	0	0.004	0.006	21.101	-0.024	-0.024	0.000	0.000	0.000
54	A	86	PHE	0	0.036	0.004	16.798	-0.001	-0.001	0.000	0.000	0.000
55	A	87	TRP	0	0.047	0.012	22.551	0.015	0.015	0.000	0.000	0.000
56	A	88	SER	0	0.046	0.020	25.762	0.014	0.014	0.000	0.000	0.000
57	A	89	GLU	-1	-0.961	-0.965	22.038	-0.203	-0.203	0.000	0.000	0.000
58	A	90	MET	0	-0.017	-0.017	22.214	0.009	0.009	0.000	0.000	0.000
59	A	91	LEU	0	-0.064	-0.030	27.326	0.010	0.010	0.000	0.000	0.000
60	A	92	GLY	0	-0.040	-0.009	29.714	0.009	0.009	0.000	0.000	0.000
61	A	93	VAL	0	-0.047	-0.033	29.906	0.006	0.006	0.000	0.000	0.000
62	A	94	GLY	0	0.056	0.019	30.410	0.004	0.004	0.000	0.000	0.000
63	A	95	ASP	-1	-0.895	-0.954	31.298	-0.093	-0.093	0.000	0.000	0.000
64	A	96	PHE	0	-0.091	-0.019	33.802	0.006	0.006	0.000	0.000	0.000
65	A	97	TYR	0	-0.009	-0.013	34.142	0.004	0.004	0.000	0.000	0.000
66	A	98	TYR	0	-0.084	-0.073	28.939	0.000	0.000	0.000	0.000	0.000
67	A	99	GLU	-1	-0.891	-0.938	35.178	-0.056	-0.056	0.000	0.000	0.000
68	A	100	LEU	0	0.002	0.010	38.290	0.004	0.004	0.000	0.000	0.000
69	A	101	GLY	0	-0.010	-0.017	38.605	0.004	0.004	0.000	0.000	0.000
70	A	102	VAL	0	0.026	0.024	38.707	0.003	0.003	0.000	0.000	0.000
71	A	103	GLN	0	0.110	0.059	41.214	0.001	0.001	0.000	0.000	0.000
72	A	104	ILE	0	-0.063	-0.028	41.475	0.003	0.003	0.000	0.000	0.000
73	A	105	ILE	0	-0.052	-0.030	40.267	0.003	0.003	0.000	0.000	0.000
74	A	106	GLU	-1	-0.858	-0.944	44.599	-0.044	-0.044	0.000	0.000	0.000
75	A	107	VAL	0	-0.025	-0.005	47.198	0.002	0.002	0.000	0.000	0.000
76	A	108	CYS	0	-0.045	-0.025	47.369	0.002	0.002	0.000	0.000	0.000
77	A	109	LEU	0	-0.022	-0.008	47.021	0.002	0.002	0.000	0.000	0.000
78	A	110	ALA	0	0.026	0.027	50.524	0.002	0.002	0.000	0.000	0.000
79	A	111	LEU	0	-0.012	-0.025	52.763	0.002	0.002	0.000	0.000	0.000
80	A	112	LYS	1	0.965	0.987	50.642	0.031	0.031	0.000	0.000	0.000
81	A	113	HIS	0	-0.033	0.002	54.090	0.001	0.001	0.000	0.000	0.000
82	A	114	ARG	1	0.888	0.945	57.611	0.027	0.027	0.000	0.000	0.000
83	A	115	ASN	0	0.046	-0.002	54.043	0.001	0.001	0.000	0.000	0.000
84	A	116	GLY	0	0.060	0.046	55.990	0.000	0.000	0.000	0.000	0.000
85	A	117	GLY	0	-0.013	-0.008	51.858	0.000	0.000	0.000	0.000	0.000
86	A	118	LEU	0	-0.021	-0.016	50.832	-0.001	-0.001	0.000	0.000	0.000
87	A	119	ILE	0	-0.009	0.006	50.117	0.000	0.000	0.000	0.000	0.000
88	A	120	THR	0	0.084	0.045	51.407	-0.001	-0.001	0.000	0.000	0.000
89	A	121	LEU	0	-0.018	-0.024	46.283	-0.001	-0.001	0.000	0.000	0.000
90	A	122	GLU	-1	-0.953	-0.980	50.031	-0.029	-0.029	0.000	0.000	0.000
91	A	123	GLU	-1	-0.878	-0.943	52.769	-0.030	-0.030	0.000	0.000	0.000
92	A	124	LEU	0	0.038	0.013	45.994	-0.001	-0.001	0.000	0.000	0.000
93	A	125	HIS	0	-0.054	-0.044	47.611	0.000	0.000	0.000	0.000	0.000
94	A	126	GLN	0	-0.001	-0.005	49.807	0.000	0.000	0.000	0.000	0.000
95	A	127	GLN	0	-0.045	-0.045	51.554	0.001	0.001	0.000	0.000	0.000
96	A	128	VAL	0	0.009	0.003	45.537	-0.001	-0.001	0.000	0.000	0.000
97	A	129	LEU	0	-0.028	-0.012	47.785	-0.001	-0.001	0.000	0.000	0.000
98	A	130	LYS	1	0.892	0.960	50.033	0.029	0.029	0.000	0.000	0.000
99	A	131	GLY	0	0.017	0.010	50.383	0.001	0.001	0.000	0.000	0.000
100	A	132	ARG	1	0.824	0.924	40.669	0.054	0.054	0.000	0.000	0.000
101	A	133	GLY	0	0.000	0.016	48.030	-0.001	-0.001	0.000	0.000	0.000
102	A	134	LYS	1	0.895	0.917	50.053	0.038	0.038	0.000	0.000	0.000
103	A	135	PHE	0	-0.093	-0.035	44.653	0.000	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.077	0.054	47.465	-0.001	-0.001	0.000	0.000	0.000
105	A	137	GLN	0	-0.028	-0.045	48.182	0.001	0.001	0.000	0.000	0.000
106	A	138	ASP	-1	-0.839	-0.925	43.340	-0.050	-0.050	0.000	0.000	0.000
107	A	139	VAL	0	-0.026	0.005	42.619	-0.003	-0.003	0.000	0.000	0.000
108	A	140	SER	0	-0.011	-0.018	42.825	0.003	0.003	0.000	0.000	0.000
109	A	141	GLN	0	0.104	0.017	44.404	-0.003	-0.003	0.000	0.000	0.000
110	A	142	ASP	-1	-0.834	-0.913	40.231	-0.054	-0.054	0.000	0.000	0.000
111	A	143	ASP	-1	-0.790	-0.886	39.916	-0.060	-0.060	0.000	0.000	0.000
112	A	144	LEU	0	0.025	0.019	40.220	-0.002	-0.002	0.000	0.000	0.000
113	A	145	ILE	0	0.036	0.017	40.398	-0.001	-0.001	0.000	0.000	0.000
114	A	146	ARG	1	0.820	0.909	34.677	0.063	0.063	0.000	0.000	0.000
115	A	147	ALA	0	0.032	0.014	36.928	-0.003	-0.003	0.000	0.000	0.000
116	A	148	ILE	0	0.009	0.013	37.803	-0.001	-0.001	0.000	0.000	0.000
117	A	149	LYS	1	0.922	0.951	36.080	0.051	0.051	0.000	0.000	0.000
118	A	150	LYS	1	0.913	0.957	30.218	0.083	0.083	0.000	0.000	0.000
119	A	151	LEU	0	0.044	0.040	34.849	-0.001	-0.001	0.000	0.000	0.000
120	A	152	LYS	1	0.891	0.958	36.616	0.045	0.045	0.000	0.000	0.000
121	A	153	ALA	0	-0.029	-0.005	32.354	0.002	0.002	0.000	0.000	0.000
122	A	154	LEU	0	-0.071	-0.030	34.165	-0.002	-0.002	0.000	0.000	0.000
123	A	155	GLY	0	0.000	0.007	36.417	0.002	0.002	0.000	0.000	0.000
124	A	156	THR	0	-0.050	-0.041	38.100	0.000	0.000	0.000	0.000	0.000
125	A	157	GLY	0	0.067	0.028	41.548	0.000	0.000	0.000	0.000	0.000
126	A	158	PHE	0	0.030	0.020	41.479	0.001	0.001	0.000	0.000	0.000
127	A	159	GLY	0	-0.088	-0.046	42.470	-0.001	-0.001	0.000	0.000	0.000
128	A	160	ILE	0	-0.016	0.011	41.479	0.000	0.000	0.000	0.000	0.000
129	A	161	ILE	0	-0.005	-0.005	45.216	0.000	0.000	0.000	0.000	0.000
130	A	162	PRO	0	-0.003	0.013	46.900	0.000	0.000	0.000	0.000	0.000
131	A	163	VAL	0	0.043	0.012	49.365	0.001	0.001	0.000	0.000	0.000
132	A	164	GLY	0	0.057	0.014	52.638	-0.001	-0.001	0.000	0.000	0.000
133	A	165	GLY	0	-0.031	0.004	52.955	0.000	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.019	-0.013	50.845	-0.001	-0.001	0.000	0.000	0.000
135	A	167	TYR	0	-0.019	-0.010	45.729	0.000	0.000	0.000	0.000	0.000
136	A	168	LEU	0	0.014	0.004	49.505	0.000	0.000	0.000	0.000	0.000
137	A	169	ILE	0	-0.047	-0.033	45.692	-0.002	-0.002	0.000	0.000	0.000
138	A	170	GLN	0	0.010	0.011	47.241	0.001	0.001	0.000	0.000	0.000
139	A	171	SER	0	-0.019	-0.016	46.105	-0.002	-0.002	0.000	0.000	0.000
140	A	172	VAL	0	0.018	0.013	46.923	-0.001	-0.001	0.000	0.000	0.000
141	A	173	PRO	0	-0.050	-0.033	45.647	0.000	0.000	0.000	0.000	0.000
142	A	174	ALA	0	0.076	0.046	47.670	0.001	0.001	0.000	0.000	0.000
143	A	175	GLU	-1	-0.957	-0.980	48.024	-0.023	-0.023	0.000	0.000	0.000
144	A	176	LEU	0	-0.016	-0.024	44.971	0.000	0.000	0.000	0.000	0.000
145	A	177	ASN	0	0.025	0.030	48.830	-0.001	-0.001	0.000	0.000	0.000
146	A	178	MET	0	0.079	0.037	51.058	0.000	0.000	0.000	0.000	0.000
147	A	179	ASP	-1	-0.820	-0.896	52.044	-0.017	-0.017	0.000	0.000	0.000
148	A	180	HIS	0	-0.011	-0.015	53.405	0.000	0.000	0.000	0.000	0.000
149	A	181	THR	0	0.002	0.005	50.385	-0.001	-0.001	0.000	0.000	0.000
150	A	182	VAL	0	0.023	-0.002	53.008	0.000	0.000	0.000	0.000	0.000
151	A	183	VAL	0	0.006	0.013	55.702	0.000	0.000	0.000	0.000	0.000
152	A	184	LEU	0	0.018	0.023	52.998	0.000	0.000	0.000	0.000	0.000
153	A	185	GLN	0	-0.073	-0.049	51.667	0.001	0.001	0.000	0.000	0.000
154	A	186	LEU	0	-0.050	-0.017	56.329	0.000	0.000	0.000	0.000	0.000
155	A	187	ALA	0	-0.005	-0.006	59.070	0.000	0.000	0.000	0.000	0.000
156	A	188	GLU	-1	-0.951	-0.983	55.950	-0.024	-0.024	0.000	0.000	0.000
157	A	189	LYS	1	0.911	0.970	59.132	0.020	0.020	0.000	0.000	0.000
158	A	190	ASN	0	-0.046	-0.029	61.948	0.000	0.000	0.000	0.000	0.000
159	A	191	GLY	0	0.014	0.012	61.888	0.000	0.000	0.000	0.000	0.000
160	A	192	TYR	0	-0.024	-0.017	62.937	0.000	0.000	0.000	0.000	0.000
161	A	193	VAL	0	0.023	0.022	62.307	0.000	0.000	0.000	0.000	0.000
162	A	194	THR	0	0.026	0.012	65.130	0.000	0.000	0.000	0.000	0.000
163	A	195	VAL	0	0.043	0.020	67.537	0.000	0.000	0.000	0.000	0.000
164	A	196	SER	0	-0.013	-0.040	68.434	0.000	0.000	0.000	0.000	0.000
165	A	197	GLU	-1	-0.906	-0.961	65.315	-0.016	-0.016	0.000	0.000	0.000
166	A	198	ILE	0	0.001	0.012	62.876	0.000	0.000	0.000	0.000	0.000
167	A	199	LYN	0	-0.007	-0.002	64.949	0.000	0.000	0.000	0.000	0.000
168	A	200	ALA	0	-0.011	0.005	67.052	0.000	0.000	0.000	0.000	0.000
169	A	201	SER	0	-0.007	-0.020	63.906	0.000	0.000	0.000	0.000	0.000
170	A	202	LEU	0	-0.017	-0.013	59.223	0.000	0.000	0.000	0.000	0.000
171	A	203	LYS	1	0.791	0.900	62.588	0.013	0.013	0.000	0.000	0.000
172	A	204	TRP	0	-0.031	-0.003	58.201	0.000	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.898	-0.957	64.751	-0.011	-0.011	0.000	0.000	0.000
174	A	206	THR	0	-0.005	-0.012	66.090	-0.001	-0.001	0.000	0.000	0.000
175	A	207	GLU	-1	-0.841	-0.927	65.570	-0.013	-0.013	0.000	0.000	0.000
176	A	208	ARG	1	0.853	0.905	57.992	0.015	0.015	0.000	0.000	0.000
177	A	209	ALA	0	0.013	0.008	62.453	-0.001	-0.001	0.000	0.000	0.000
178	A	210	ARG	1	0.920	0.958	63.857	0.012	0.012	0.000	0.000	0.000
179	A	211	GLN	0	0.014	0.010	60.659	0.000	0.000	0.000	0.000	0.000
180	A	212	VAL	0	-0.020	-0.002	58.132	-0.001	-0.001	0.000	0.000	0.000
181	A	213	LEU	0	-0.032	-0.015	60.430	-0.001	-0.001	0.000	0.000	0.000
182	A	214	GLU	-1	-0.954	-0.983	62.573	-0.015	-0.015	0.000	0.000	0.000
183	A	215	HIS	0	-0.099	-0.059	54.812	0.000	0.000	0.000	0.000	0.000
184	A	216	LEU	0	0.028	0.017	57.430	-0.001	-0.001	0.000	0.000	0.000
185	A	217	LEU	0	-0.045	-0.024	59.703	0.000	0.000	0.000	0.000	0.000
186	A	218	LYS	1	0.897	0.942	58.829	0.017	0.017	0.000	0.000	0.000
187	A	219	GLU	-1	-0.862	-0.919	55.102	-0.023	-0.023	0.000	0.000	0.000
188	A	220	GLY	0	-0.027	0.009	57.047	-0.001	-0.001	0.000	0.000	0.000
189	A	221	LEU	0	-0.038	-0.013	54.255	0.000	0.000	0.000	0.000	0.000
190	A	222	ALA	0	-0.025	-0.020	58.537	0.000	0.000	0.000	0.000	0.000
191	A	223	TRP	0	0.007	0.009	62.040	0.001	0.001	0.000	0.000	0.000
192	A	224	LEU	0	-0.031	-0.016	65.520	0.000	0.000	0.000	0.000	0.000
193	A	225	ASP	-1	-0.779	-0.889	68.682	-0.015	-0.015	0.000	0.000	0.000
194	A	226	LEU	0	-0.049	-0.045	71.580	0.000	0.000	0.000	0.000	0.000
195	A	227	GLN	0	-0.055	-0.027	74.890	0.001	0.001	0.000	0.000	0.000
196	A	228	ALA	0	0.025	0.040	73.275	0.000	0.000	0.000	0.000	0.000
197	A	229	PRO	0	0.000	-0.017	74.737	0.000	0.000	0.000	0.000	0.000
198	A	230	GLY	0	-0.029	-0.013	75.502	0.000	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.811	-0.900	72.298	-0.013	-0.013	0.000	0.000	0.000
200	A	232	ALA	0	0.004	0.019	71.719	0.000	0.000	0.000	0.000	0.000
201	A	233	HIS	1	0.837	0.935	69.032	0.015	0.015	0.000	0.000	0.000
202	A	234	TYR	0	-0.008	-0.011	64.669	0.000	0.000	0.000	0.000	0.000
203	A	235	TRP	0	0.012	-0.020	64.733	0.000	0.000	0.000	0.000	0.000
204	A	236	LEU	0	0.001	-0.006	58.004	0.000	0.000	0.000	0.000	0.000
205	A	237	PRO	0	0.001	0.004	60.007	0.000	0.000	0.000	0.000	0.000
206	A	238	ALA	0	-0.012	0.018	55.547	-0.001	-0.001	0.000	0.000	0.000
207	A	239	LEU	0	-0.063	-0.013	57.116	-0.001	-0.001	0.000	0.000	0.000
208	A	240	PHE	0	-0.021	-0.016	59.331	0.000	0.000	0.000	0.000	0.000
209	A	241	THR	0	-0.005	-0.001	60.736	0.000	0.000	0.000	0.000	0.000
210	A	242	ASP	-1	-0.906	-0.948	61.602	-0.023	-0.023	0.000	0.000	0.000
211	A	243	LEU	0	-0.003	0.008	59.465	-0.001	-0.001	0.000	0.000	0.000
212	A	244	TYR	0	-0.044	-0.050	61.348	0.000	0.000	0.000	0.000	0.000
213	A	245	SER	0	-0.054	-0.037	60.971	0.000	0.000	0.000	0.000	0.000
214	A	246	GLN	0	0.053	0.053	54.761	-0.001	-0.001	0.000	0.000	0.000
215	A	247	GLU	-1	-0.925	-0.947	56.601	-0.030	-0.030	0.000	0.000	0.000
216	A	248	ILE	0	-0.077	-0.048	58.597	0.001	0.001	0.000	0.000	0.000
217	A	249	THR	0	0.020	0.008	55.087	0.000	0.000	0.000	0.000	0.000
218	A	250	ALA	0	-0.022	-0.012	53.282	-0.001	-0.001	0.000	0.000	0.000
219	A	251	GLU	-1	-0.990	-0.985	52.034	-0.031	-0.031	0.000	0.000	0.000
220	A	252	GLU	-1	-0.932	-0.962	47.287	-0.040	-0.040	0.000	0.000	0.000
221	A	253	NME	0	-0.038	-0.012	50.361	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ACE )