FMO DATABASE

FMODB ID: M3MRZ

Calculation Name: 4ML1-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ML1

Chain ID: A

ChEMBL ID:

UniProt ID: A6GV51

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	202
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2071743.655662
FMO2-HF: Nuclear repulsion	1991853.415376
FMO2-HF: Total energy	-79890.240287
FMO2-MP2: Total energy	-80117.501368

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:10:ACE )

Summations of interaction energy for fragment #1(A:10: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.
1.019	1.9	-0.006	-0.37	-0.505	-0.001

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.009

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	12	ALA	0	-0.023	0.015	3.823	1.046	1.927	-0.006	-0.370	-0.505	-0.001
4	A	13	LYS	1	0.939	0.976	6.256	0.311	0.311	0.000	0.000	0.000	0.000
5	A	14	ILE	0	0.001	-0.009	9.728	0.085	0.085	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.942	-0.986	12.456	-0.244	-0.244	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.876	-0.937	15.232	-0.145	-0.145	0.000	0.000	0.000	0.000
8	A	17	ILE	0	-0.080	-0.040	16.520	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	18	VAL	0	-0.001	0.004	19.267	0.015	0.015	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.962	-0.966	22.663	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	20	LEU	0	0.009	-0.005	23.723	0.012	0.012	0.000	0.000	0.000	0.000
12	A	21	PRO	0	-0.034	-0.006	26.696	0.001	0.001	0.000	0.000	0.000	0.000
13	A	22	ILE	0	-0.041	-0.033	26.407	0.009	0.009	0.000	0.000	0.000	0.000
14	A	23	LYS	1	0.949	0.976	29.099	0.061	0.061	0.000	0.000	0.000	0.000
15	A	24	GLY	0	0.010	0.007	30.338	0.000	0.000	0.000	0.000	0.000	0.000
16	A	25	VAL	0	-0.003	-0.011	26.395	0.001	0.001	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.903	0.961	29.605	0.036	0.036	0.000	0.000	0.000	0.000
18	A	27	ALA	0	0.038	0.029	28.747	0.000	0.000	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.030	-0.027	30.269	0.002	0.002	0.000	0.000	0.000	0.000
20	A	29	GLN	0	0.008	-0.008	32.139	0.000	0.000	0.000	0.000	0.000	0.000
21	A	30	SER	0	-0.040	-0.026	33.866	0.001	0.001	0.000	0.000	0.000	0.000
22	A	31	ASP	-1	-0.902	-0.941	34.502	0.005	0.005	0.000	0.000	0.000	0.000
23	A	32	GLY	0	0.007	0.003	33.742	0.002	0.002	0.000	0.000	0.000	0.000
24	A	33	GLN	0	-0.041	-0.010	29.904	0.002	0.002	0.000	0.000	0.000	0.000
25	A	34	ILE	0	-0.026	-0.026	28.012	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	35	MET	0	-0.018	0.003	27.650	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	36	PHE	0	0.010	0.001	24.398	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	37	LEU	0	0.006	0.013	28.218	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	38	SER	0	0.055	0.023	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.834	-0.930	31.465	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.009	-0.008	34.376	0.003	0.003	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.026	-0.014	34.969	0.003	0.003	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.918	0.981	32.761	0.051	0.051	0.000	0.000	0.000	0.000
34	A	43	PHE	0	0.012	-0.006	28.813	0.001	0.001	0.000	0.000	0.000	0.000
35	A	44	VAL	0	0.020	0.007	29.553	0.000	0.000	0.000	0.000	0.000	0.000
36	A	45	ILE	0	-0.008	0.000	22.918	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	SER	0	0.024	0.005	25.579	0.004	0.004	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.012	-0.005	22.128	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	48	GLN	0	-0.022	-0.011	18.740	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.017	0.024	19.677	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	50	TYR	0	0.002	-0.015	14.766	0.009	0.009	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.823	-0.903	18.502	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.004	-0.031	13.168	0.009	0.009	0.000	0.000	0.000	0.000
44	A	53	TRP	0	-0.017	0.002	16.314	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.024	-0.006	18.796	0.007	0.007	0.000	0.000	0.000	0.000
46	A	55	LYS	1	0.888	0.957	14.005	0.123	0.123	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.958	0.976	16.998	0.050	0.050	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.011	0.015	18.048	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.048	-0.020	19.909	0.005	0.005	0.000	0.000	0.000	0.000
50	A	59	ASN	0	0.070	0.024	22.278	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.016	0.002	25.349	0.001	0.001	0.000	0.000	0.000	0.000
52	A	61	MET	0	0.041	0.015	28.813	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	62	SER	0	-0.024	-0.001	31.356	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	63	GLN	0	0.060	0.026	24.322	0.000	0.000	0.000	0.000	0.000	0.000
55	A	64	MET	0	0.008	0.016	25.194	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.917	0.962	28.928	0.015	0.015	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.863	-0.925	28.337	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.034	0.011	24.935	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.065	-0.018	28.241	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.979	-0.993	31.238	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.824	0.913	31.128	0.024	0.024	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.026	0.027	27.982	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	HIS	0	-0.066	-0.051	26.540	0.003	0.003	0.000	0.000	0.000	0.000
64	A	73	PHE	0	0.053	0.000	25.900	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.986	0.996	24.971	0.026	0.026	0.000	0.000	0.000	0.000
66	A	75	SER	0	-0.031	-0.011	23.462	0.000	0.000	0.000	0.000	0.000	0.000
67	A	76	MET	0	-0.027	0.004	21.223	0.001	0.001	0.000	0.000	0.000	0.000
68	A	77	GLY	0	-0.036	-0.015	20.401	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	78	MET	0	-0.052	-0.016	21.473	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.828	-0.924	24.273	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	80	VAL	0	0.031	0.005	26.870	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.839	-0.886	30.030	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.115	-0.054	26.332	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.031	-0.008	27.960	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	84	ASN	0	-0.034	-0.022	31.205	0.006	0.006	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.026	-0.034	33.159	0.002	0.002	0.000	0.000	0.000	0.000
77	A	86	VAL	0	-0.023	0.000	36.179	0.002	0.002	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.017	-0.003	38.428	0.000	0.000	0.000	0.000	0.000	0.000
79	A	88	MET	0	-0.039	-0.005	40.231	0.001	0.001	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.028	0.011	42.905	0.000	0.000	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.880	0.928	40.000	0.015	0.015	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.079	0.067	43.046	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.887	-0.925	40.056	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	93	LYS	1	0.883	0.956	38.170	0.012	0.012	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.858	-0.927	33.117	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	95	VAL	0	-0.015	0.003	36.506	0.000	0.000	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.008	0.021	32.807	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	97	VAL	0	-0.016	-0.023	36.190	0.001	0.001	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.020	0.036	31.410	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.019	-0.024	37.328	0.003	0.003	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.687	-0.812	39.776	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	101	PRO	0	0.019	-0.003	41.264	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.915	0.968	44.391	0.041	0.041	0.000	0.000	0.000	0.000
94	A	106	CYS	0	-0.043	0.004	43.713	0.002	0.002	0.000	0.000	0.000	0.000
95	A	104	ALA	0	0.057	0.030	46.576	0.001	0.001	0.000	0.000	0.000	0.000
96	A	105	VAL	0	0.006	0.006	46.527	0.001	0.001	0.000	0.000	0.000	0.000
97	A	107	HIS	0	0.024	0.000	45.706	0.002	0.002	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.021	-0.019	48.514	0.001	0.001	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.045	0.002	43.104	0.001	0.001	0.000	0.000	0.000	0.000
100	A	110	MET	0	0.004	0.000	44.400	0.001	0.001	0.000	0.000	0.000	0.000
101	A	111	GLY	0	-0.006	-0.005	46.798	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.830	-0.892	48.798	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	113	ALA	0	0.006	-0.005	45.405	0.001	0.001	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.956	0.984	47.349	0.021	0.021	0.000	0.000	0.000	0.000
105	A	115	SER	0	-0.089	-0.029	49.602	0.001	0.001	0.000	0.000	0.000	0.000
106	A	116	LEU	0	-0.040	-0.033	46.517	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	VAL	0	-0.010	-0.008	45.924	0.000	0.000	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.903	-0.939	46.169	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.927	-0.946	45.233	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	120	TYR	0	-0.123	-0.086	40.981	0.000	0.000	0.000	0.000	0.000	0.000
111	A	121	THR	0	-0.053	-0.037	39.081	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	PHE	0	-0.013	-0.018	39.220	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	123	LYS	1	0.817	0.878	34.103	0.034	0.034	0.000	0.000	0.000	0.000
114	A	124	PHE	0	0.024	-0.003	37.414	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	125	ILE	0	0.001	-0.005	32.255	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	VAL	0	-0.004	-0.001	36.325	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	ILE	0	0.018	-0.005	34.119	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	128	PRO	0	-0.056	-0.026	36.153	0.004	0.004	0.000	0.000	0.000	0.000
119	A	129	ALA	0	0.024	0.003	38.189	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.064	-0.027	39.106	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	GLY	0	-0.001	0.013	41.298	0.002	0.002	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.038	0.003	42.269	0.003	0.003	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.805	-0.878	44.057	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.058	-0.070	42.175	0.001	0.001	0.000	0.000	0.000	0.000
125	A	135	ASN	0	0.031	0.001	38.413	0.001	0.001	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.850	0.913	41.187	0.036	0.036	0.000	0.000	0.000	0.000
127	A	137	LEU	0	0.022	0.008	43.834	0.001	0.001	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.048	0.021	38.697	0.001	0.001	0.000	0.000	0.000	0.000
129	A	139	LYS	1	0.953	0.978	38.252	0.058	0.058	0.000	0.000	0.000	0.000
130	A	140	ASN	0	0.011	0.008	40.321	0.001	0.001	0.000	0.000	0.000	0.000
131	A	141	LEU	0	0.041	0.027	39.561	0.002	0.002	0.000	0.000	0.000	0.000
132	A	142	TYR	0	0.014	0.009	32.383	0.001	0.001	0.000	0.000	0.000	0.000
133	A	168	CYS	0	-0.116	-0.070	38.123	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.014	0.015	40.575	0.002	0.002	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.954	0.966	42.176	0.026	0.026	0.000	0.000	0.000	0.000
136	A	146	ASP	-1	-0.865	-0.932	43.235	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	147	LYS	1	0.797	0.888	38.986	0.041	0.041	0.000	0.000	0.000	0.000
138	A	148	THR	0	-0.040	-0.022	43.364	0.000	0.000	0.000	0.000	0.000	0.000
139	A	149	HIS	0	0.062	0.036	45.986	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.041	-0.026	43.103	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.001	0.004	43.800	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.831	-0.922	45.412	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.019	-0.010	47.194	0.000	0.000	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.052	-0.034	42.062	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	155	MET	0	-0.049	-0.038	46.065	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	ASN	0	-0.025	0.001	48.399	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	ASN	0	-0.040	-0.005	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	THR	0	0.036	0.007	49.944	0.000	0.000	0.000	0.000	0.000	0.000
149	A	159	LEU	0	0.017	-0.003	43.773	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	GLY	0	-0.036	-0.013	47.506	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.054	-0.012	49.156	0.000	0.000	0.000	0.000	0.000	0.000
152	A	162	LEU	0	0.003	0.004	45.087	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.010	0.002	47.632	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.006	0.006	43.988	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.909	0.950	37.434	0.047	0.047	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.928	-0.958	43.039	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.025	-0.010	38.539	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	ASP	-1	-0.905	-0.943	37.667	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.001	0.007	34.738	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.062	0.034	34.206	0.002	0.002	0.000	0.000	0.000	0.000
161	A	172	GLN	0	-0.051	-0.045	35.364	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	TYR	0	-0.023	-0.009	31.854	0.002	0.002	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.799	-0.897	32.100	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	175	GLN	0	0.076	0.026	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	176	THR	0	0.050	0.048	29.367	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.023	-0.028	31.217	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.033	-0.017	27.770	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.007	-0.011	25.840	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	180	ALA	0	0.008	-0.001	27.637	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	HIS	0	-0.011	-0.009	29.532	0.004	0.004	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.049	-0.017	20.680	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	183	ILE	0	-0.059	-0.039	24.557	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	GLY	0	0.039	0.030	26.583	0.006	0.006	0.000	0.000	0.000	0.000
174	A	185	ILE	0	-0.057	-0.017	29.693	0.007	0.007	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.878	-0.917	32.606	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	187	GLY	0	-0.044	-0.026	35.697	0.004	0.004	0.000	0.000	0.000	0.000
177	A	188	VAL	0	-0.028	0.014	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	189	PRO	0	-0.003	-0.050	40.732	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	PHE	0	-0.003	0.010	33.697	0.001	0.001	0.000	0.000	0.000	0.000
180	A	191	VAL	0	-0.029	-0.016	37.701	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	VAL	0	0.020	0.008	32.523	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.010	-0.012	35.894	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	PRO	0	0.041	0.018	35.375	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.828	-0.903	34.475	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	196	GLY	0	0.053	0.008	32.435	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	ARG	1	0.784	0.908	33.252	0.017	0.017	0.000	0.000	0.000	0.000
187	A	198	VAL	0	0.055	0.043	33.213	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	SER	0	-0.074	-0.058	36.301	0.003	0.003	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.862	0.926	37.296	0.046	0.046	0.000	0.000	0.000	0.000
190	A	201	GLY	0	0.063	0.027	39.757	0.001	0.001	0.000	0.000	0.000	0.000
191	A	202	ARG	1	0.835	0.893	42.717	0.024	0.024	0.000	0.000	0.000	0.000
192	A	203	PRO	0	-0.002	0.012	43.326	0.001	0.001	0.000	0.000	0.000	0.000
193	A	204	LYS	1	0.952	0.973	45.949	0.023	0.023	0.000	0.000	0.000	0.000
194	A	205	ASN	0	0.057	0.032	48.893	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.047	0.027	43.707	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	LYS	1	1.017	1.011	45.907	0.012	0.012	0.000	0.000	0.000	0.000
197	A	208	SER	0	-0.008	-0.024	46.874	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	TRP	0	-0.008	0.000	38.673	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	LEU	0	0.020	0.009	41.165	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.928	-0.938	41.800	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.043	-0.040	40.858	0.001	0.001	0.000	0.000	0.000	0.000
202	A	213	NME	0	-0.039	-0.013	41.679	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE )