FMO DATABASE

FMODB ID: LNM69

Calculation Name: 2I6X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I6X

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MWA6

Base Structure: X-ray

Registration Date: 2023-09-20

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2535483.443891
FMO2-HF: Nuclear repulsion	2451100.381628
FMO2-HF: Total energy	-84383.062263
FMO2-MP2: Total energy	-84628.573292

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-8.552	-2.024	1.75	-3.642	-4.637	-0.012

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.004

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	2	ILE	0	-0.019	0.007	2.807	-0.884	1.712	0.063	-1.345	-1.314	0.002
4	A	3	ARG	1	0.818	0.889	3.422	1.619	2.450	0.057	-0.314	-0.574	-0.002
5	A	4	ASN	0	-0.030	-0.030	5.522	0.563	0.563	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.016	0.021	8.081	-0.136	-0.136	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.025	-0.016	10.973	0.088	0.088	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.034	0.012	13.002	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.665	-0.802	17.141	-0.188	-0.188	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.043	-0.038	20.616	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.013	-0.014	23.264	0.009	0.009	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.069	0.046	24.509	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.055	-0.026	18.389	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.019	-0.022	18.742	0.010	0.010	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.048	-0.027	22.330	0.018	0.018	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.030	-0.013	26.117	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.012	-0.025	27.835	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.034	0.008	30.604	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.978	0.990	34.241	0.085	0.085	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.860	-0.939	35.974	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.751	-0.811	37.864	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.018	-0.022	37.312	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.013	-0.012	39.377	0.003	0.003	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.789	0.861	41.743	0.046	0.046	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.795	0.904	40.369	0.051	0.051	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.067	0.004	39.532	0.002	0.002	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.854	0.938	44.625	0.056	0.056	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.045	-0.008	47.314	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.029	-0.008	45.086	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.067	-0.047	49.253	0.000	0.000	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.033	0.029	44.963	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.005	-0.011	46.914	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.833	-0.898	47.563	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.028	-0.022	41.278	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.879	-0.949	41.679	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.937	-0.967	41.184	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	36	MET	0	-0.064	-0.024	41.809	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.029	-0.021	37.137	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.903	-0.935	36.908	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	39	PRO	0	-0.037	-0.015	33.657	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	TYR	0	0.037	0.021	35.879	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.040	-0.008	35.891	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.048	-0.016	34.169	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.943	0.954	37.854	0.083	0.083	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.064	0.033	40.423	0.000	0.000	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.002	-0.003	40.142	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	PHE	0	0.086	0.032	37.486	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.062	0.044	34.032	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.832	-0.881	35.887	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.032	-0.008	36.264	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.882	-0.933	31.535	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.021	-0.021	32.075	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.031	0.028	33.553	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.793	0.902	35.434	0.094	0.094	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.801	0.901	38.360	0.080	0.080	0.000	0.000	0.000	0.000
56	A	55	SER	0	0.025	-0.026	38.967	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.715	-0.824	39.104	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.818	-0.908	40.690	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.847	-0.882	42.897	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	59	PHE	0	-0.017	-0.013	41.091	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.796	0.875	43.303	0.055	0.055	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.028	-0.002	45.421	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.846	-0.902	46.069	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.004	0.005	43.709	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	SER	0	0.021	-0.003	47.143	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.734	0.824	50.323	0.053	0.053	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.108	-0.068	48.477	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.008	0.003	49.090	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.055	-0.005	51.890	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.845	0.902	52.126	0.042	0.042	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.941	-0.959	51.649	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.050	-0.008	46.644	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.062	0.000	48.043	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	TYR	0	-0.036	-0.067	38.488	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.005	-0.006	43.149	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.052	0.038	43.735	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.033	0.031	40.903	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.007	0.008	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.912	-0.967	39.053	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.014	0.002	40.506	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.006	0.006	35.763	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.010	-0.021	34.967	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.033	0.000	35.956	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	PHE	0	-0.019	-0.018	32.874	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.060	-0.022	30.164	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.935	-0.943	31.710	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.858	-0.915	26.859	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.008	0.001	26.577	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.012	-0.031	22.991	0.010	0.010	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.015	-0.010	23.441	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.848	-0.919	21.929	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.868	0.942	18.998	0.122	0.122	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.013	-0.003	18.386	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.907	-0.949	19.252	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	94	TYR	0	-0.047	-0.039	11.652	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.014	0.018	14.609	0.006	0.006	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.837	-0.899	14.930	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.137	-0.080	14.392	0.030	0.030	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.003	-0.005	9.289	0.040	0.040	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.837	0.915	10.745	0.096	0.096	0.000	0.000	0.000	0.000
101	A	100	PRO	0	-0.061	-0.032	12.108	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.955	-0.969	7.046	0.636	0.636	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.039	-0.019	3.833	-0.080	0.093	0.000	-0.019	-0.154	0.000
104	A	103	ARG	1	0.840	0.932	8.400	0.563	0.563	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.010	0.003	10.947	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.005	-0.017	12.686	0.049	0.049	0.000	0.000	0.000	0.000
107	A	106	LEU	0	0.008	0.022	16.319	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.015	-0.008	19.369	0.003	0.003	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.030	-0.024	21.019	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	ASN	0	0.017	0.002	24.204	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.038	0.016	27.643	0.010	0.010	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.069	0.035	29.811	0.005	0.005	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.067	-0.004	32.554	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	TYR	0	-0.017	-0.018	34.706	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.027	0.009	29.666	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.002	0.006	28.085	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.821	-0.884	31.262	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.082	-0.035	31.994	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.016	0.009	27.727	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.014	0.001	27.923	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.045	-0.019	30.509	0.009	0.009	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.006	-0.021	31.464	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.864	0.910	33.095	0.029	0.029	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.021	0.047	25.097	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.088	0.039	24.698	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	PRO	0	-0.004	0.000	28.437	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.017	-0.011	26.024	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.023	-0.005	29.129	0.004	0.004	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.744	0.856	20.391	0.030	0.030	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.031	0.015	26.873	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	130	LEU	0	0.056	0.031	23.024	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.896	-0.973	22.660	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.068	-0.033	21.969	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.014	-0.008	18.908	0.014	0.014	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.018	-0.004	16.604	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.856	-0.921	14.003	-0.208	-0.208	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.809	0.881	17.419	0.208	0.208	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.032	0.019	19.270	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.063	-0.058	18.307	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.032	0.008	23.131	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	140	SER	0	0.046	-0.002	26.426	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	CYS	0	-0.073	-0.033	28.645	0.005	0.005	0.000	0.000	0.000	0.000
143	A	142	GLN	0	-0.071	-0.046	28.070	0.001	0.001	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.028	0.008	24.017	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.032	0.002	29.532	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.775	0.877	27.823	0.166	0.166	0.000	0.000	0.000	0.000
147	A	146	TYR	0	-0.041	-0.046	28.425	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.761	0.888	22.392	0.230	0.230	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.009	-0.007	25.770	0.015	0.015	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.004	0.003	26.468	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.797	-0.917	24.340	-0.265	-0.265	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.896	-0.954	24.664	-0.200	-0.200	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.003	0.004	23.940	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	153	PHE	0	0.025	0.001	19.024	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.019	-0.009	20.623	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.864	-0.912	22.315	-0.185	-0.185	0.000	0.000	0.000	0.000
157	A	156	MET	0	0.026	0.028	17.238	0.004	0.004	0.000	0.000	0.000	0.000
158	A	157	ILE	0	-0.018	0.010	16.963	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.045	-0.020	18.406	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.853	-0.881	20.836	-0.208	-0.208	0.000	0.000	0.000	0.000
161	A	160	SER	0	-0.004	-0.008	15.878	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.015	0.005	15.960	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.076	-0.017	12.489	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.889	0.929	9.367	1.220	1.220	0.000	0.000	0.000	0.000
165	A	164	PRO	0	0.044	0.035	11.522	-0.156	-0.156	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.824	-0.911	10.404	-1.056	-1.056	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.829	-0.881	7.203	-2.094	-2.094	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.025	-0.036	7.642	-0.114	-0.114	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.008	0.008	8.784	0.032	0.032	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.039	-0.033	10.583	0.089	0.089	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.005	-0.004	12.333	0.014	0.014	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.724	-0.856	16.127	-0.217	-0.217	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.789	-0.887	19.872	-0.185	-0.185	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.023	0.013	22.771	0.017	0.017	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.000	-0.010	23.535	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.047	-0.027	24.335	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.014	-0.033	22.527	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.053	0.019	19.104	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.009	-0.003	20.294	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	179	THR	0	-0.039	-0.039	22.494	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.012	0.019	17.376	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.853	-0.905	16.829	-0.533	-0.533	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.757	0.886	18.901	0.240	0.240	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.050	-0.031	19.435	0.004	0.004	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.029	-0.003	16.657	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.059	-0.041	13.598	-0.098	-0.098	0.000	0.000	0.000	0.000
187	A	186	HIS	0	0.029	0.026	9.297	0.194	0.194	0.000	0.000	0.000	0.000
188	A	187	THR	0	-0.079	-0.066	12.367	0.049	0.049	0.000	0.000	0.000	0.000
189	A	188	TYR	0	-0.090	-0.075	13.892	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.081	-0.036	15.766	0.014	0.014	0.000	0.000	0.000	0.000
191	A	190	PRO	0	-0.039	-0.003	18.211	0.015	0.015	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.847	-0.938	20.604	-0.128	-0.128	0.000	0.000	0.000	0.000
193	A	192	ASN	0	0.015	0.002	23.768	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	193	GLY	0	-0.002	0.006	25.171	0.009	0.009	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.858	-0.892	19.782	-0.158	-0.158	0.000	0.000	0.000	0.000
196	A	195	ASN	0	-0.061	-0.052	20.116	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	196	TRP	0	0.043	0.009	15.077	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.038	0.034	15.389	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.041	-0.009	14.357	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.004	-0.002	13.993	0.011	0.011	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.083	0.040	10.826	-0.048	-0.048	0.000	0.000	0.000	0.000
202	A	201	THR	0	-0.011	-0.016	9.796	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.845	0.921	9.382	0.158	0.158	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.016	0.015	8.816	0.043	0.043	0.000	0.000	0.000	0.000
205	A	204	LEU	0	0.016	0.018	5.279	-0.249	-0.249	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.838	0.923	4.061	-0.502	-0.278	0.000	-0.034	-0.191	0.000
207	A	206	GLU	-1	-0.981	-0.976	5.540	-0.453	-0.453	0.000	0.000	0.000	0.000
208	A	207	GLN	0	0.040	0.018	2.521	-5.604	-2.900	1.630	-1.930	-2.404	-0.012

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)