FMO DATABASE

FMODB ID: LN839

Calculation Name: 4ML1-A-Xray372

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: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2068549.935255
FMO2-HF: Nuclear repulsion	1988829.411633
FMO2-HF: Total energy	-79720.523622
FMO2-MP2: Total energy	-79947.302794

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-0.617	0.744	-0.018	-0.561	-0.781	0.003

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.024

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	13	LYS	1	0.847	0.902	3.790	-0.308	1.053	-0.018	-0.561	-0.781	0.003
4	A	14	ILE	0	-0.009	-0.007	6.061	0.404	0.404	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.841	-0.909	8.936	-0.615	-0.615	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.894	-0.952	11.935	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.069	-0.032	12.207	0.039	0.039	0.000	0.000	0.000	0.000
8	A	18	VAL	0	0.006	0.006	15.759	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.962	-0.967	19.392	0.030	0.030	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.021	0.005	21.182	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	21	PRO	0	-0.034	-0.010	23.678	0.001	0.001	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.048	-0.039	24.027	0.003	0.003	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.945	0.969	26.216	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.009	0.006	27.959	0.000	0.000	0.000	0.000	0.000	0.000
15	A	25	VAL	0	-0.013	-0.012	24.359	0.000	0.000	0.000	0.000	0.000	0.000
16	A	26	ARG	1	0.883	0.943	27.711	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.041	0.028	27.831	0.003	0.003	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.029	-0.025	29.314	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.009	-0.005	31.629	0.003	0.003	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.007	-0.014	33.573	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.930	-0.953	34.513	0.085	0.085	0.000	0.000	0.000	0.000
22	A	32	GLY	0	0.011	0.009	34.283	0.003	0.003	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.051	-0.016	30.188	0.013	0.013	0.000	0.000	0.000	0.000
24	A	34	ILE	0	-0.021	-0.024	27.906	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	35	MET	0	-0.015	0.004	27.358	0.011	0.011	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.018	0.001	24.207	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	37	LEU	0	0.013	0.017	27.040	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	38	SER	0	0.052	0.025	28.095	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.789	-0.896	29.441	0.049	0.049	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.051	-0.030	31.301	0.000	0.000	0.000	0.000	0.000	0.000
31	A	41	GLY	0	-0.010	-0.010	32.898	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.914	0.982	30.735	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	43	PHE	0	0.004	-0.009	26.904	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.018	0.005	28.228	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	ILE	0	-0.010	0.002	21.644	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	SER	0	0.034	0.006	24.767	0.004	0.004	0.000	0.000	0.000	0.000
37	A	47	GLY	0	0.009	-0.003	21.855	0.009	0.009	0.000	0.000	0.000	0.000
38	A	48	GLN	0	-0.019	-0.011	19.366	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	49	ILE	0	0.013	0.023	19.279	0.019	0.019	0.000	0.000	0.000	0.000
40	A	50	TYR	0	0.020	-0.011	14.856	0.019	0.019	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.778	-0.855	17.656	0.204	0.204	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.017	-0.025	12.052	0.018	0.018	0.000	0.000	0.000	0.000
43	A	53	TRP	0	-0.021	-0.007	15.574	0.013	0.013	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.042	-0.040	17.871	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.883	0.952	14.735	-0.273	-0.273	0.000	0.000	0.000	0.000
46	A	56	LYS	1	0.899	0.966	17.194	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	57	PRO	0	0.024	0.018	18.870	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.040	-0.022	20.343	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	59	ASN	0	0.040	0.011	23.245	0.008	0.008	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.036	0.014	25.864	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	61	MET	0	0.057	0.022	28.846	0.005	0.005	0.000	0.000	0.000	0.000
52	A	62	SER	0	-0.014	0.005	31.264	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.046	0.024	24.460	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	64	MET	0	0.002	0.010	24.978	0.003	0.003	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.853	0.924	28.365	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	66	ASP	-1	-0.864	-0.928	27.895	0.116	0.116	0.000	0.000	0.000	0.000
57	A	67	VAL	0	0.009	-0.002	24.042	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.061	-0.016	27.286	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.911	-0.951	29.969	0.069	0.069	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.789	0.886	30.436	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	71	ILE	0	0.006	0.012	26.869	0.006	0.006	0.000	0.000	0.000	0.000
62	A	72	HIS	0	-0.046	-0.041	26.339	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	73	PHE	0	0.039	0.000	25.631	0.010	0.010	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.921	0.951	24.810	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.001	0.004	23.946	0.006	0.006	0.000	0.000	0.000	0.000
66	A	76	MET	0	-0.039	-0.007	20.978	0.016	0.016	0.000	0.000	0.000	0.000
67	A	77	GLY	0	-0.050	-0.022	20.332	0.007	0.007	0.000	0.000	0.000	0.000
68	A	78	MET	0	-0.048	-0.014	21.579	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.827	-0.928	23.875	0.057	0.057	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.021	0.009	26.782	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.813	-0.879	29.539	0.039	0.039	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.107	-0.057	25.895	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.041	-0.009	26.683	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	84	ASN	0	-0.016	-0.013	30.172	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.016	-0.023	32.542	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.015	0.004	35.378	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	87	SER	0	0.019	0.001	38.390	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	MET	0	-0.035	-0.001	39.978	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	89	GLY	0	0.031	0.011	42.793	0.002	0.002	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.885	0.933	40.640	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.067	0.056	43.715	0.001	0.001	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.899	-0.938	40.898	0.043	0.043	0.000	0.000	0.000	0.000
83	A	93	LYS	1	0.850	0.953	38.744	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.795	-0.892	32.948	0.059	0.059	0.000	0.000	0.000	0.000
85	A	95	VAL	0	-0.014	-0.001	36.474	0.003	0.003	0.000	0.000	0.000	0.000
86	A	96	VAL	0	0.001	0.016	32.263	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	97	VAL	0	-0.006	-0.016	35.509	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	PHE	0	0.017	0.033	30.009	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	99	VAL	0	0.025	-0.017	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.705	-0.841	38.026	0.014	0.014	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.021	-0.001	39.388	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.890	0.933	42.571	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	103	CYS	0	-0.045	-0.003	41.934	0.002	0.002	0.000	0.000	0.000	0.000
94	A	104	ALA	0	0.065	0.032	44.537	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	VAL	0	-0.008	-0.001	45.059	0.001	0.001	0.000	0.000	0.000	0.000
96	A	107	HIS	0	0.043	0.016	44.096	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	GLN	0	-0.031	-0.022	47.047	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.033	0.004	41.652	0.000	0.000	0.000	0.000	0.000	0.000
99	A	110	MET	0	0.000	0.004	43.319	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.005	0.000	45.795	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.826	-0.898	47.686	0.026	0.026	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.017	0.001	44.821	0.001	0.001	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.959	0.985	46.759	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.091	-0.034	49.174	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.033	-0.030	46.240	0.001	0.001	0.000	0.000	0.000	0.000
106	A	117	VAL	0	-0.005	-0.005	45.971	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.901	-0.941	46.481	0.028	0.028	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.873	-0.913	45.459	0.037	0.037	0.000	0.000	0.000	0.000
109	A	120	TYR	0	-0.112	-0.097	41.042	0.004	0.004	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.050	-0.024	39.088	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	122	PHE	0	-0.009	-0.019	39.191	0.003	0.003	0.000	0.000	0.000	0.000
112	A	123	LYS	1	0.800	0.873	33.963	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	124	PHE	0	0.009	-0.015	36.666	0.002	0.002	0.000	0.000	0.000	0.000
114	A	125	ILE	0	0.001	-0.007	31.340	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.001	0.000	35.148	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	127	ILE	0	0.014	-0.004	32.154	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	PRO	0	-0.055	-0.019	34.071	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	ALA	0	0.015	-0.005	35.637	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	130	LEU	0	-0.050	-0.019	36.605	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	GLY	0	0.004	0.015	38.545	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.039	-0.002	39.449	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.776	-0.859	41.221	0.002	0.002	0.000	0.000	0.000	0.000
123	A	134	SER	0	-0.044	-0.028	40.014	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	ASN	0	0.021	0.000	35.572	0.002	0.002	0.000	0.000	0.000	0.000
125	A	136	ARG	1	0.832	0.905	38.697	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.023	0.006	41.358	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.049	0.023	36.859	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.883	0.939	35.725	0.009	0.009	0.000	0.000	0.000	0.000
129	A	140	ASN	0	-0.005	-0.003	38.260	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.039	0.026	38.344	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	TYR	0	0.010	0.008	30.658	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	143	CYS	0	-0.106	-0.071	35.948	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.022	0.031	38.847	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.836	0.890	40.867	0.004	0.004	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.804	-0.878	42.171	0.010	0.010	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.794	0.876	37.791	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	148	THR	0	-0.060	-0.052	42.519	0.002	0.002	0.000	0.000	0.000	0.000
138	A	149	HIS	0	0.035	0.026	45.403	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	ALA	0	-0.044	-0.027	42.016	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.003	0.005	43.379	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.828	-0.923	44.656	0.016	0.016	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.018	0.001	45.970	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	LEU	0	-0.045	-0.030	40.944	0.000	0.000	0.000	0.000	0.000	0.000
144	A	155	MET	0	-0.037	-0.031	44.817	0.001	0.001	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.073	-0.032	47.228	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	ASN	0	-0.039	-0.005	47.403	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	THR	0	0.041	0.011	48.496	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.024	0.004	42.245	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	160	GLY	0	-0.058	-0.023	45.779	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	SER	0	-0.042	-0.009	47.242	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.005	0.006	43.666	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.037	0.010	45.862	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	SER	0	-0.015	0.002	41.979	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.924	0.961	35.755	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.818	-0.892	41.277	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	167	THR	0	-0.035	-0.019	36.204	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.843	-0.916	35.281	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	170	PRO	0	-0.004	0.013	32.293	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	171	GLY	0	0.065	0.033	31.263	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	172	GLN	0	-0.011	-0.015	32.260	0.004	0.004	0.000	0.000	0.000	0.000
161	A	173	TYR	0	-0.044	-0.027	28.672	0.002	0.002	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.811	-0.904	29.286	0.014	0.014	0.000	0.000	0.000	0.000
163	A	175	GLN	0	0.063	0.019	25.274	0.007	0.007	0.000	0.000	0.000	0.000
164	A	176	THR	0	0.058	0.049	27.347	0.007	0.007	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.031	-0.023	29.241	0.005	0.005	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.005	-0.003	24.801	0.003	0.003	0.000	0.000	0.000	0.000
167	A	179	THR	0	-0.026	-0.023	24.012	0.006	0.006	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.011	-0.005	25.567	0.008	0.008	0.000	0.000	0.000	0.000
169	A	181	HIS	0	-0.012	-0.007	26.130	0.004	0.004	0.000	0.000	0.000	0.000
170	A	182	PHE	0	-0.048	-0.017	17.896	0.004	0.004	0.000	0.000	0.000	0.000
171	A	183	ILE	0	-0.055	-0.039	22.449	0.009	0.009	0.000	0.000	0.000	0.000
172	A	184	GLY	0	0.031	0.025	24.512	0.006	0.006	0.000	0.000	0.000	0.000
173	A	185	ILE	0	-0.061	-0.013	27.383	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.827	-0.891	30.508	0.044	0.044	0.000	0.000	0.000	0.000
175	A	187	GLY	0	-0.033	-0.021	33.310	0.000	0.000	0.000	0.000	0.000	0.000
176	A	188	VAL	0	-0.028	0.010	36.188	0.002	0.002	0.000	0.000	0.000	0.000
177	A	189	PRO	0	0.008	-0.040	38.688	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	190	PHE	0	-0.006	0.001	32.028	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.031	-0.016	36.325	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	192	VAL	0	0.011	0.006	31.727	0.002	0.002	0.000	0.000	0.000	0.000
181	A	193	ALA	0	-0.009	-0.010	35.035	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	194	PRO	0	0.051	0.024	35.054	0.004	0.004	0.000	0.000	0.000	0.000
183	A	195	ASP	-1	-0.801	-0.885	34.631	0.073	0.073	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.039	0.008	32.068	0.006	0.006	0.000	0.000	0.000	0.000
185	A	197	ARG	1	0.804	0.908	32.616	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	198	VAL	0	0.046	0.034	31.815	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	SER	0	-0.073	-0.048	35.108	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	200	LYS	1	0.802	0.896	34.605	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.065	0.027	37.920	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	202	ARG	1	0.816	0.894	41.098	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	203	PRO	0	0.009	0.013	42.160	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.944	0.969	44.663	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	205	ASN	0	0.050	0.036	47.832	0.000	0.000	0.000	0.000	0.000	0.000
194	A	206	LEU	0	0.048	0.032	43.016	0.002	0.002	0.000	0.000	0.000	0.000
195	A	207	LYS	1	0.906	0.949	45.304	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.012	-0.031	46.552	0.002	0.002	0.000	0.000	0.000	0.000
197	A	209	TRP	0	-0.018	-0.006	37.731	0.001	0.001	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.039	0.010	40.646	0.003	0.003	0.000	0.000	0.000	0.000
199	A	211	GLU	-1	-0.866	-0.902	41.648	0.045	0.045	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.058	-0.018	40.667	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)