FMO DATABASE

FMODB ID: 3J34L

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	OptH
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	-2533571.767234
FMO2-HF: Nuclear repulsion	2449189.754446
FMO2-HF: Total energy	-84382.012788
FMO2-MP2: Total energy	-84627.529257

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.
-8.061	-2.411	0.404	-2.58	-3.472	-0.007

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 : -0.003 / 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	0.013	2.837	-0.669	1.705	0.060	-1.212	-1.221	0.002
4	A	3	ARG	1	0.897	0.943	3.373	0.941	1.774	0.060	-0.318	-0.575	-0.002
5	A	4	ASN	0	-0.031	-0.035	5.525	0.577	0.577	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.014	0.022	8.064	-0.139	-0.139	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.021	-0.014	10.989	0.094	0.094	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.020	0.004	13.144	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.736	-0.874	17.139	-0.195	-0.195	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.044	-0.036	20.607	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.015	-0.016	23.260	0.010	0.010	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.084	0.057	24.488	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.056	-0.027	18.385	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.035	-0.031	18.584	0.011	0.011	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.049	-0.026	22.312	0.019	0.019	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.080	-0.019	26.099	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.024	-0.035	27.803	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.087	0.030	30.574	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.965	0.977	34.207	0.091	0.091	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.887	-0.941	35.942	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.815	-0.878	37.865	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.012	-0.027	37.339	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.011	-0.010	39.356	0.003	0.003	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.835	0.911	41.717	0.049	0.049	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.816	0.900	39.819	0.054	0.054	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.079	0.016	39.370	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.934	0.983	44.609	0.056	0.056	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.043	-0.010	47.294	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.060	-0.022	45.023	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.070	-0.046	49.243	0.000	0.000	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.030	0.023	44.933	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.016	-0.020	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.912	-0.939	47.485	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.044	-0.026	41.215	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.950	-0.983	41.476	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.904	-0.965	41.153	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	36	MET	0	-0.064	-0.021	41.784	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.030	-0.018	37.120	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.887	-0.939	36.882	-0.099	-0.099	0.000	0.000	0.000	0.000
40	A	39	PRO	0	-0.044	-0.015	33.730	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	TYR	0	0.033	0.024	35.850	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.041	-0.006	36.044	0.000	0.000	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.053	-0.023	34.210	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.937	0.947	37.811	0.086	0.086	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.070	0.035	40.411	0.000	0.000	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.010	0.003	40.141	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	PHE	0	0.075	0.026	37.431	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.049	0.037	33.859	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.870	-0.934	35.893	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.033	-0.008	36.193	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.914	-0.956	31.575	-0.135	-0.135	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.011	0.009	32.089	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.050	0.040	33.538	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.844	0.946	35.403	0.097	0.097	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.780	0.882	38.332	0.084	0.084	0.000	0.000	0.000	0.000
56	A	55	SER	0	0.043	0.020	38.930	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.725	-0.842	39.041	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.901	-0.954	40.646	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.879	-0.934	42.953	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	59	PHE	0	-0.001	-0.006	41.059	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.862	0.926	43.316	0.057	0.057	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.034	-0.009	45.433	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.891	-0.950	46.052	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.002	0.002	43.966	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	SER	0	0.017	0.003	47.145	0.003	0.003	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.789	0.880	50.327	0.055	0.055	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.053	-0.029	47.769	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.004	0.003	48.931	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.049	-0.002	51.883	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.895	0.925	52.633	0.043	0.043	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.940	-0.961	51.976	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.022	0.004	46.787	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.047	0.015	48.026	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	TYR	0	-0.032	-0.067	38.442	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.006	-0.007	43.160	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.054	0.022	43.740	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.047	0.039	40.746	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.005	0.006	36.774	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.947	-0.975	39.054	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.019	0.009	40.499	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.004	0.005	36.221	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.011	-0.015	34.754	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.050	-0.011	35.945	0.002	0.002	0.000	0.000	0.000	0.000
84	A	83	PHE	0	-0.011	-0.012	32.796	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.059	-0.024	30.458	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.937	-0.949	31.696	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.922	-0.966	27.787	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.027	-0.003	26.684	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	88	SER	0	0.036	0.015	23.072	0.010	0.010	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.038	0.005	23.429	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.921	-0.962	21.448	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.873	0.947	18.977	0.131	0.131	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.010	-0.005	18.378	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.896	-0.940	19.262	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	94	TYR	0	-0.031	-0.020	10.992	0.031	0.031	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.003	0.023	14.624	0.005	0.005	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.871	-0.934	14.954	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.131	-0.086	14.399	0.029	0.029	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.012	-0.012	9.426	0.040	0.040	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.858	0.943	10.684	0.104	0.104	0.000	0.000	0.000	0.000
101	A	100	PRO	0	-0.052	-0.028	12.147	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.954	-0.967	6.906	0.701	0.701	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.042	-0.017	3.711	-0.016	0.166	0.000	-0.020	-0.162	0.000
104	A	103	ARG	1	0.840	0.938	8.366	0.564	0.564	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.001	0.006	10.914	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	105	PHE	0	0.002	-0.016	12.484	0.053	0.053	0.000	0.000	0.000	0.000
107	A	106	LEU	0	0.009	0.022	16.280	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.004	-0.010	19.344	0.003	0.003	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.028	-0.007	21.034	0.005	0.005	0.000	0.000	0.000	0.000
110	A	109	ASN	0	0.024	0.003	24.212	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.031	0.013	27.646	0.010	0.010	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.078	0.024	29.818	0.007	0.007	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.044	-0.013	32.570	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	TYR	0	-0.014	-0.011	34.666	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.018	0.006	29.669	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.011	0.008	27.864	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.832	-0.886	31.232	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.077	-0.027	31.821	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.018	-0.002	27.662	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.020	-0.002	27.765	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.044	-0.016	30.471	0.009	0.009	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.007	-0.020	31.401	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.864	0.913	33.032	0.032	0.032	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.024	0.041	25.285	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.084	0.039	24.753	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	PRO	0	-0.004	0.002	28.383	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.020	-0.016	26.027	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.021	-0.002	29.150	0.005	0.005	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.772	0.880	20.416	0.034	0.034	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.030	0.018	26.819	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	130	LEU	0	0.057	0.028	23.265	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.900	-0.975	22.605	-0.133	-0.133	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.064	-0.023	21.931	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.011	-0.010	18.762	0.015	0.015	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.031	-0.009	16.719	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.889	-0.953	14.144	-0.199	-0.199	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.859	0.925	17.403	0.206	0.206	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.026	0.014	19.240	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.063	-0.067	18.395	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.034	0.011	23.102	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	140	SER	0	0.045	-0.015	26.388	0.007	0.007	0.000	0.000	0.000	0.000
142	A	141	CYS	0	-0.065	-0.013	28.609	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	GLN	0	-0.074	-0.050	27.896	0.001	0.001	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.036	0.001	24.060	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.030	0.005	29.537	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.789	0.889	27.818	0.178	0.178	0.000	0.000	0.000	0.000
147	A	146	TYR	0	-0.013	-0.022	28.408	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.786	0.933	22.244	0.239	0.239	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.026	0.002	25.762	0.016	0.016	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.006	0.006	26.460	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.865	-0.955	24.538	-0.276	-0.276	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.909	-0.960	24.658	-0.203	-0.203	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.008	0.000	23.994	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	153	PHE	0	0.028	0.001	19.277	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.010	-0.010	20.622	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.862	-0.914	22.332	-0.192	-0.192	0.000	0.000	0.000	0.000
157	A	156	MET	0	0.025	0.025	17.264	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	ILE	0	-0.018	0.009	17.080	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.047	-0.021	18.437	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.864	-0.897	20.874	-0.212	-0.212	0.000	0.000	0.000	0.000
161	A	160	SER	0	-0.027	-0.013	15.926	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.022	0.002	15.995	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.081	-0.017	12.513	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.985	0.983	10.930	0.952	0.952	0.000	0.000	0.000	0.000
165	A	164	PRO	0	0.058	0.044	11.541	-0.162	-0.162	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.852	-0.921	10.568	-1.017	-1.017	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.979	-0.986	7.268	-2.134	-2.134	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.044	-0.047	7.634	-0.112	-0.112	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.003	0.009	8.803	0.036	0.036	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.044	-0.035	10.565	0.096	0.096	0.000	0.000	0.000	0.000
171	A	170	ILE	0	-0.006	-0.011	12.303	0.015	0.015	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.708	-0.867	16.097	-0.221	-0.221	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.798	-0.895	19.841	-0.196	-0.196	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.008	0.002	22.728	0.017	0.017	0.000	0.000	0.000	0.000
175	A	174	PRO	0	-0.003	-0.012	23.498	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.042	-0.023	24.293	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	176	ASN	0	0.007	-0.011	22.442	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.071	0.029	19.107	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.025	-0.011	20.259	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	179	THR	0	-0.069	-0.058	22.463	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.015	0.016	17.334	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.849	-0.905	16.916	-0.558	-0.558	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.871	0.949	18.868	0.243	0.243	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.051	-0.029	19.435	0.004	0.004	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.026	0.000	16.655	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.063	-0.040	13.589	-0.097	-0.097	0.000	0.000	0.000	0.000
187	A	186	HIS	0	0.045	0.040	9.344	0.184	0.184	0.000	0.000	0.000	0.000
188	A	187	THR	0	-0.081	-0.063	12.327	0.050	0.050	0.000	0.000	0.000	0.000
189	A	188	TYR	0	-0.071	-0.049	13.836	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.077	-0.026	15.708	0.015	0.015	0.000	0.000	0.000	0.000
191	A	190	PRO	0	-0.047	-0.010	18.188	0.016	0.016	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.850	-0.930	20.545	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	192	ASN	0	0.049	0.004	23.716	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.002	0.014	25.135	0.010	0.010	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.886	-0.923	20.403	-0.157	-0.157	0.000	0.000	0.000	0.000
196	A	195	ASN	0	0.004	-0.013	20.141	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	196	TRP	0	0.040	0.011	14.936	0.004	0.004	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.053	0.035	15.258	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.044	0.005	14.298	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.007	0.000	13.915	0.010	0.010	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.073	0.033	10.805	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	201	THR	0	-0.031	-0.047	9.729	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.842	0.910	9.309	0.159	0.159	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.010	0.011	8.726	0.045	0.045	0.000	0.000	0.000	0.000
205	A	204	LEU	0	0.016	0.015	5.216	-0.261	-0.261	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.885	0.945	3.982	-0.583	-0.332	0.000	-0.044	-0.207	0.000
207	A	206	GLU	-1	-0.977	-0.967	5.534	-0.413	-0.413	0.000	0.000	0.000	0.000
208	A	207	GLN	0	0.027	0.009	2.749	-4.464	-2.454	0.284	-0.986	-1.307	-0.007

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