FMO DATABASE

FMODB ID: 5JMQZ

Calculation Name: 4EQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQ2

Chain ID: A

ChEMBL ID:

UniProt ID: B4XN22

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	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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2184821.880395
FMO2-HF: Nuclear repulsion	2102164.451614
FMO2-HF: Total energy	-82657.428781
FMO2-MP2: Total energy	-82896.114668

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-1.437	1.262	0.066	-1.16	-1.605	0

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.014

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	4	PRO	0	-0.009	0.009	3.815	-0.580	1.205	-0.014	-0.803	-0.968	0.004
4	A	5	SER	0	0.041	0.002	5.584	0.501	0.501	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.049	-0.019	8.772	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.016	0.007	11.875	0.041	0.041	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.038	0.019	13.826	0.044	0.044	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.013	-0.004	16.153	0.023	0.023	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.027	-0.014	18.730	0.037	0.037	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.087	0.053	22.514	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.865	0.936	25.458	0.184	0.184	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.047	0.026	28.657	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.927	0.957	31.861	0.120	0.120	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.079	0.042	35.224	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.050	0.032	35.799	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.899	0.978	32.130	0.127	0.127	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.002	-0.017	28.370	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.007	0.013	25.846	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.018	0.011	20.011	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.012	-0.027	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.006	0.011	15.499	0.019	0.019	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.025	-0.009	16.392	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.012	-0.025	8.167	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.008	0.010	9.007	0.125	0.125	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.007	-0.004	11.901	0.045	0.045	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.029	-0.012	7.282	-0.114	-0.114	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.016	-0.003	11.952	0.065	0.065	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.898	-0.940	12.096	-0.411	-0.411	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.030	-0.007	13.450	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.020	-0.002	11.973	0.014	0.014	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.069	-0.021	12.992	0.144	0.144	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.006	-0.002	12.666	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.024	-0.009	14.978	0.065	0.065	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.029	0.011	16.031	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.835	-0.895	18.076	-0.187	-0.187	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.077	0.022	20.310	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.879	0.962	22.763	0.123	0.123	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.047	0.025	24.923	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.032	-0.009	28.704	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.006	0.008	30.966	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.000	0.007	28.347	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.016	0.017	27.646	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.894	0.923	24.508	0.058	0.058	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.090	-0.090	20.128	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.004	0.005	22.491	0.016	0.016	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.011	-0.013	20.893	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.056	0.039	22.164	0.015	0.015	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.002	-0.004	23.366	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.009	0.002	24.889	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.117	-0.051	21.216	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.049	0.015	19.210	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.025	-0.015	16.768	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.027	0.032	18.261	0.016	0.016	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.056	0.015	17.888	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.016	-0.003	18.785	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.008	-0.009	17.334	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.009	-0.027	19.640	0.015	0.015	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.821	-0.902	23.805	-0.150	-0.150	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.059	0.023	23.803	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.081	-0.067	27.825	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.905	-0.959	29.166	-0.143	-0.143	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.927	-0.954	26.554	-0.136	-0.136	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.091	-0.036	28.739	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.014	-0.026	31.815	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.871	-0.920	33.936	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.032	-0.002	34.535	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.054	0.012	36.249	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	HIS	1	0.803	0.918	33.525	0.070	0.070	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.043	-0.051	29.216	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.023	-0.009	26.969	0.002	0.002	0.000	0.000	0.000	0.000
71	A	73	TRP	0	0.007	0.014	22.289	0.005	0.005	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.036	0.006	21.358	0.005	0.005	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.853	0.930	15.872	0.204	0.204	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.012	0.010	14.443	0.013	0.013	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.875	0.959	10.654	0.304	0.304	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.023	-0.002	9.120	0.091	0.091	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.048	-0.029	9.056	-0.108	-0.108	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.016	-0.001	7.689	0.022	0.022	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.075	0.054	8.507	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.057	-0.037	9.327	0.002	0.002	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.019	-0.005	3.111	-1.140	-0.226	0.080	-0.357	-0.637	-0.004
82	A	84	GLN	0	0.040	0.011	6.150	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.010	0.030	5.394	0.009	0.009	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.005	-0.008	6.447	0.249	0.249	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.039	-0.041	8.691	-0.135	-0.135	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.011	0.009	12.150	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.892	-0.921	13.640	-0.157	-0.157	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.042	-0.021	17.336	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.890	-0.946	20.416	-0.172	-0.172	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.908	-0.927	23.289	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.008	-0.015	26.188	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.038	-0.001	28.258	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.013	0.023	32.001	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.010	-0.013	34.044	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.922	0.980	32.220	0.090	0.090	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.003	-0.007	29.881	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.029	0.002	32.729	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.914	0.951	33.210	0.124	0.124	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.084	0.039	36.682	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.074	-0.046	39.954	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.006	0.028	40.896	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.010	0.011	44.453	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.920	0.967	46.994	0.065	0.065	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.015	0.000	48.912	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.053	-0.035	52.316	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.006	0.016	55.477	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.019	-0.006	58.589	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.936	0.956	62.153	0.034	0.034	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.023	0.018	65.675	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.001	-0.006	68.794	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.058	0.015	69.990	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.903	-0.954	67.662	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.005	-0.011	61.780	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.001	0.007	61.047	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.049	-0.038	56.098	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.815	-0.881	55.710	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.052	-0.037	50.650	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.081	0.036	48.945	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	HIS	1	0.837	0.885	43.062	0.073	0.073	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.010	0.004	44.769	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.929	-0.976	39.907	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.038	-0.012	40.531	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.002	0.001	38.279	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.058	0.058	41.059	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.031	0.009	42.699	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.912	-0.968	44.212	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.062	-0.022	39.008	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.888	0.950	35.251	0.102	0.102	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.078	0.037	40.346	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	TRP	0	-0.001	0.003	36.432	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	MET	0	0.006	0.010	39.829	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.970	0.975	42.177	0.055	0.055	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.951	-0.970	43.594	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.025	-0.008	40.838	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.031	-0.052	42.769	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.066	-0.018	46.762	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.860	-0.924	46.674	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.103	-0.045	46.059	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.004	0.007	48.499	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	TYR	0	0.033	0.011	47.697	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.045	-0.022	50.313	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.025	0.000	52.338	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.064	-0.034	52.556	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.011	-0.001	56.038	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.976	0.978	56.410	0.044	0.044	0.000	0.000	0.000	0.000
146	A	148	ASN	0	-0.015	0.000	60.143	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.012	-0.010	61.100	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.820	-0.901	62.567	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.004	-0.017	66.070	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.890	-0.939	62.845	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.150	-0.052	62.739	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.974	0.975	54.632	0.040	0.040	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.915	0.953	60.419	0.033	0.033	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.038	-0.025	56.072	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.037	0.025	57.501	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.003	-0.005	54.424	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.027	0.000	54.595	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.050	-0.007	53.746	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.888	-0.928	53.882	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	162	CYS	0	-0.122	-0.030	52.821	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.837	-0.930	53.255	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.048	-0.020	51.100	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.053	-0.022	46.783	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.990	-1.002	50.507	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	168	ASN	0	0.000	-0.028	54.896	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.006	0.000	58.254	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.019	0.025	60.653	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.053	-0.034	60.412	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	PRO	0	-0.003	0.012	64.874	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.003	-0.008	66.608	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.099	-0.044	67.365	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	SER	0	0.027	0.008	70.433	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.902	-0.974	71.175	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	177	GLY	0	-0.017	0.012	72.161	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.071	-0.041	67.739	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.008	-0.002	62.447	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	TYR	0	0.011	0.004	62.631	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.007	-0.011	55.653	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.005	-0.002	55.740	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	SER	0	0.000	0.006	51.243	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.035	0.003	50.822	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.914	0.975	46.359	0.055	0.055	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.032	0.021	46.261	0.002	0.002	0.000	0.000	0.000	0.000
184	A	187	HIS	0	-0.011	-0.002	45.933	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.022	0.001	42.863	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	PHE	0	0.023	-0.004	42.712	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.881	-0.932	47.176	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.899	-0.956	46.737	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.093	-0.032	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	193	ILE	0	-0.010	0.002	39.526	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	194	VAL	0	0.005	0.012	42.197	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.016	-0.009	41.967	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.072	-0.044	41.490	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.008	-0.019	43.453	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	SER	0	-0.013	-0.005	45.944	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.965	-0.979	47.759	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.943	-0.989	49.586	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.009	0.017	53.372	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	ILE	0	-0.006	-0.007	59.195	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	TRP	0	0.009	0.017	62.547	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.026	-0.020	66.152	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.070	-0.028	69.004	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.047	0.044	72.692	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:2:ALA)