FMO DATABASE

FMODB ID: 7GQ6K

Calculation Name: 2Z9O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z9O

Chain ID: A

ChEMBL ID:

UniProt ID: P03856

Base Structure: X-ray

Registration Date: 2023-06-19

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2772317.876824
FMO2-HF: Nuclear repulsion	2680930.243714
FMO2-HF: Total energy	-91387.633111
FMO2-MP2: Total energy	-91654.90604

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:21:SER)

Summations of interaction energy for fragment #1(A:21:SER)

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.
-16.763	-9.501	1.329	-4.005	-4.585	-0.015

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.011

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	23	ASP	-1	-0.734	-0.879	3.821	-5.705	-3.223	-0.016	-1.192	-1.274	0.006
4	A	24	LEU	0	-0.006	-0.012	5.640	1.209	1.209	0.000	0.000	0.000	0.000
5	A	25	THR	0	-0.013	-0.032	5.281	0.779	0.779	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.845	-0.904	2.744	-12.963	-9.733	0.443	-1.964	-1.709	-0.022
7	A	27	ALA	0	-0.003	0.013	6.996	0.009	0.009	0.000	0.000	0.000	0.000
8	A	28	ALA	0	0.042	0.016	10.155	0.113	0.113	0.000	0.000	0.000	0.000
9	A	29	TYR	0	-0.036	-0.048	7.874	-0.231	-0.231	0.000	0.000	0.000	0.000
10	A	30	SER	0	0.006	0.004	11.527	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.107	-0.024	13.257	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	32	SER	0	0.054	0.024	16.200	0.060	0.060	0.000	0.000	0.000	0.000
13	A	33	ARG	1	0.880	0.916	19.014	-0.123	-0.123	0.000	0.000	0.000	0.000
14	A	34	ASP	-1	-0.768	-0.883	20.134	0.089	0.089	0.000	0.000	0.000	0.000
15	A	35	GLN	0	-0.035	0.004	19.358	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.773	0.887	14.447	-0.216	-0.216	0.000	0.000	0.000	0.000
17	A	37	ARG	1	0.897	0.972	17.772	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	38	MET	0	-0.029	-0.008	20.732	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	39	LEU	0	-0.017	-0.024	15.129	0.004	0.004	0.000	0.000	0.000	0.000
20	A	40	TYR	0	-0.035	-0.005	18.197	0.015	0.015	0.000	0.000	0.000	0.000
21	A	41	LEU	0	0.090	0.035	19.672	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	42	PHE	0	-0.013	-0.017	20.258	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	43	VAL	0	0.003	-0.008	16.405	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	44	ASP	-1	-0.998	-0.974	19.537	0.173	0.173	0.000	0.000	0.000	0.000
25	A	45	GLN	0	-0.021	-0.035	22.227	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.076	0.015	19.125	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.916	0.936	19.178	-0.195	-0.195	0.000	0.000	0.000	0.000
28	A	57	ASP	-1	-0.880	-0.939	23.376	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	58	GLY	0	-0.049	-0.046	24.934	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	59	ILE	0	-0.058	-0.022	25.578	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	60	CYS	0	0.013	0.017	25.912	0.017	0.017	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.814	-0.878	28.047	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	62	ILE	0	-0.050	-0.039	26.262	0.009	0.009	0.000	0.000	0.000	0.000
34	A	63	HIS	0	0.023	0.018	28.794	0.001	0.001	0.000	0.000	0.000	0.000
35	A	64	VAL	0	-0.002	-0.005	30.261	0.010	0.010	0.000	0.000	0.000	0.000
36	A	65	ALA	0	0.028	0.021	31.418	0.009	0.009	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.917	0.955	27.651	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	67	TYR	0	0.018	-0.003	24.445	0.016	0.016	0.000	0.000	0.000	0.000
39	A	68	ALA	0	-0.027	-0.046	28.489	0.011	0.011	0.000	0.000	0.000	0.000
40	A	69	GLU	-1	-0.822	-0.888	30.492	0.101	0.101	0.000	0.000	0.000	0.000
41	A	70	ILE	0	-0.030	0.008	24.617	0.009	0.009	0.000	0.000	0.000	0.000
42	A	71	PHE	0	-0.072	-0.058	22.243	0.024	0.024	0.000	0.000	0.000	0.000
43	A	72	GLY	0	-0.006	0.013	27.743	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	73	LEU	0	-0.013	-0.011	29.489	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	74	THR	0	0.014	-0.018	32.916	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	75	SER	0	0.060	0.000	34.046	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	76	ALA	0	-0.018	0.004	34.998	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	77	GLU	-1	-0.811	-0.885	32.811	0.052	0.052	0.000	0.000	0.000	0.000
49	A	78	ALA	0	0.037	0.027	30.415	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	79	SER	0	-0.038	-0.014	30.511	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.846	0.922	30.865	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	81	ASP	-1	-0.812	-0.909	27.402	0.042	0.042	0.000	0.000	0.000	0.000
53	A	82	ILE	0	0.041	0.035	26.238	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	83	ARG	1	0.900	0.954	27.597	0.003	0.003	0.000	0.000	0.000	0.000
55	A	84	GLN	0	0.006	-0.010	27.621	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	85	ALA	0	0.031	0.032	23.526	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	86	LEU	0	0.082	0.039	24.165	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.959	0.987	25.282	0.056	0.056	0.000	0.000	0.000	0.000
59	A	88	SER	0	-0.016	-0.020	23.328	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	89	PHE	0	-0.053	-0.037	17.689	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	90	ALA	0	-0.072	-0.043	22.105	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	91	GLY	0	0.008	-0.015	22.132	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	92	LYS	1	0.887	0.980	17.597	0.214	0.214	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.839	-0.922	16.033	-0.579	-0.579	0.000	0.000	0.000	0.000
65	A	94	VAL	0	-0.102	-0.028	10.495	0.001	0.001	0.000	0.000	0.000	0.000
66	A	95	VAL	0	0.021	0.011	10.545	0.067	0.067	0.000	0.000	0.000	0.000
67	A	96	PHE	0	-0.023	-0.007	8.229	-0.363	-0.363	0.000	0.000	0.000	0.000
68	A	97	TYR	0	-0.005	-0.027	6.900	0.701	0.701	0.000	0.000	0.000	0.000
69	A	98	ARG	1	0.838	0.886	8.446	0.972	0.972	0.000	0.000	0.000	0.000
70	A	99	PRO	0	-0.052	-0.001	9.114	0.067	0.067	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.830	-0.919	11.393	-1.015	-1.015	0.000	0.000	0.000	0.000
72	A	101	GLU	-1	-0.988	-1.007	14.534	-0.610	-0.610	0.000	0.000	0.000	0.000
73	A	102	ASP	-1	-1.011	-0.987	13.262	-0.817	-0.817	0.000	0.000	0.000	0.000
74	A	103	ALA	0	0.051	0.014	16.216	0.051	0.051	0.000	0.000	0.000	0.000
75	A	104	GLY	0	-0.007	0.011	18.760	0.016	0.016	0.000	0.000	0.000	0.000
76	A	105	ASP	-1	-0.995	-0.980	17.885	-0.370	-0.370	0.000	0.000	0.000	0.000
77	A	106	GLU	-1	-1.025	-1.036	17.624	-0.459	-0.459	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.896	0.969	10.419	1.211	1.211	0.000	0.000	0.000	0.000
79	A	108	GLY	0	0.070	0.037	13.657	0.047	0.047	0.000	0.000	0.000	0.000
80	A	109	TYR	0	-0.093	-0.061	12.120	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	110	GLU	-1	-0.763	-0.865	12.870	-0.788	-0.788	0.000	0.000	0.000	0.000
82	A	111	SER	0	-0.073	-0.053	12.918	-0.203	-0.203	0.000	0.000	0.000	0.000
83	A	112	PHE	0	0.021	0.008	13.842	0.149	0.149	0.000	0.000	0.000	0.000
84	A	113	PRO	0	0.046	0.051	16.221	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	114	TRP	0	0.034	-0.008	12.788	0.016	0.016	0.000	0.000	0.000	0.000
86	A	115	PHE	0	-0.049	-0.035	18.568	0.025	0.025	0.000	0.000	0.000	0.000
87	A	116	ILE	0	0.027	0.037	22.233	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	117	LYS	1	0.977	0.984	24.351	0.125	0.125	0.000	0.000	0.000	0.000
89	A	118	ARG	1	0.898	0.955	24.469	0.160	0.160	0.000	0.000	0.000	0.000
90	A	119	ALA	0	-0.024	-0.008	28.091	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	120	HIS	1	0.889	0.957	31.418	0.047	0.047	0.000	0.000	0.000	0.000
92	A	121	SER	0	0.035	0.021	33.580	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	122	PRO	0	-0.016	-0.013	37.281	0.004	0.004	0.000	0.000	0.000	0.000
94	A	123	SER	0	0.052	0.041	38.997	0.003	0.003	0.000	0.000	0.000	0.000
95	A	124	ARG	1	0.950	0.968	34.503	0.054	0.054	0.000	0.000	0.000	0.000
96	A	125	GLY	0	-0.007	-0.019	38.089	0.001	0.001	0.000	0.000	0.000	0.000
97	A	126	LEU	0	0.015	0.017	33.770	0.004	0.004	0.000	0.000	0.000	0.000
98	A	127	TYR	0	-0.077	-0.057	30.091	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	128	SER	0	-0.002	-0.037	30.434	0.007	0.007	0.000	0.000	0.000	0.000
100	A	129	VAL	0	-0.040	-0.036	24.993	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	130	HIS	0	-0.007	0.006	26.284	0.014	0.014	0.000	0.000	0.000	0.000
102	A	131	ILE	0	0.052	0.017	20.076	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	132	ASN	0	0.001	0.001	18.979	0.017	0.017	0.000	0.000	0.000	0.000
104	A	133	PRO	0	0.074	0.021	19.738	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	134	TYR	0	0.025	0.009	16.998	0.013	0.013	0.000	0.000	0.000	0.000
106	A	135	LEU	0	0.024	0.013	14.145	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	136	ILE	0	0.006	0.019	15.048	0.018	0.018	0.000	0.000	0.000	0.000
108	A	137	PRO	0	-0.002	-0.005	14.945	0.071	0.071	0.000	0.000	0.000	0.000
109	A	138	PHE	0	0.033	0.017	9.250	0.005	0.005	0.000	0.000	0.000	0.000
110	A	139	PHE	0	-0.011	-0.008	11.753	0.179	0.179	0.000	0.000	0.000	0.000
111	A	140	ILE	0	0.031	0.025	13.235	0.130	0.130	0.000	0.000	0.000	0.000
112	A	141	GLY	0	0.006	0.000	10.178	0.095	0.095	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.000	-0.023	10.280	0.291	0.291	0.000	0.000	0.000	0.000
114	A	143	GLN	0	0.045	0.069	12.199	0.062	0.062	0.000	0.000	0.000	0.000
115	A	144	ASN	0	-0.005	0.000	11.044	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	145	ARG	1	0.818	0.873	4.357	-4.339	-4.257	-0.001	-0.014	-0.066	0.000
117	A	146	PHE	0	-0.045	-0.049	11.817	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	147	THR	0	-0.024	-0.002	15.086	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	148	GLN	0	-0.018	0.006	12.423	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	149	PHE	0	0.002	-0.024	9.244	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	150	ARG	1	0.774	0.858	13.772	-0.442	-0.442	0.000	0.000	0.000	0.000
122	A	151	LEU	0	0.045	0.023	11.549	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	152	SER	0	0.024	-0.011	14.910	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	153	GLU	-1	-0.907	-0.916	18.034	0.273	0.273	0.000	0.000	0.000	0.000
125	A	154	THR	0	0.006	0.006	14.209	0.046	0.046	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.909	0.967	17.319	-0.164	-0.164	0.000	0.000	0.000	0.000
127	A	156	GLU	-1	-0.831	-0.926	16.283	0.101	0.101	0.000	0.000	0.000	0.000
128	A	157	ILE	0	-0.033	-0.027	11.655	0.024	0.024	0.000	0.000	0.000	0.000
129	A	158	THR	0	0.037	0.007	12.203	0.003	0.003	0.000	0.000	0.000	0.000
130	A	159	ASN	0	0.042	0.019	11.648	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.099	0.037	6.629	0.296	0.296	0.000	0.000	0.000	0.000
132	A	161	TYR	0	-0.011	-0.005	6.792	0.269	0.269	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.028	-0.015	9.281	0.238	0.238	0.000	0.000	0.000	0.000
134	A	163	MET	0	-0.039	0.009	7.156	0.156	0.156	0.000	0.000	0.000	0.000
135	A	164	ARG	1	0.878	0.923	2.136	2.841	4.129	0.904	-0.829	-1.363	0.001
136	A	165	LEU	0	-0.011	0.004	7.038	0.127	0.127	0.000	0.000	0.000	0.000
137	A	166	TYR	0	0.008	-0.028	10.709	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	167	GLU	-1	-0.743	-0.817	6.489	3.584	3.584	0.000	0.000	0.000	0.000
139	A	168	SER	0	-0.016	-0.004	9.233	-0.089	-0.089	0.000	0.000	0.000	0.000
140	A	169	LEU	0	-0.035	-0.026	11.066	-0.178	-0.178	0.000	0.000	0.000	0.000
141	A	170	CYS	0	-0.043	0.004	12.895	-0.141	-0.141	0.000	0.000	0.000	0.000
142	A	171	GLN	0	0.009	0.003	12.104	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	172	TYR	0	-0.054	-0.029	14.067	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.879	0.952	16.382	-0.745	-0.745	0.000	0.000	0.000	0.000
145	A	174	LYS	1	0.858	0.924	19.474	-0.329	-0.329	0.000	0.000	0.000	0.000
146	A	175	PRO	0	0.027	0.017	22.845	0.006	0.006	0.000	0.000	0.000	0.000
147	A	176	ASP	-1	-0.757	-0.877	24.792	0.295	0.295	0.000	0.000	0.000	0.000
148	A	177	GLY	0	-0.048	-0.015	22.291	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	178	SER	0	-0.041	-0.033	22.986	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	179	GLY	0	0.020	0.013	21.696	0.019	0.019	0.000	0.000	0.000	0.000
151	A	180	ILE	0	-0.025	0.001	22.456	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	181	VAL	0	0.017	0.023	17.006	0.002	0.002	0.000	0.000	0.000	0.000
153	A	182	SER	0	-0.024	-0.011	20.144	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	183	LEU	0	0.020	0.023	14.094	0.016	0.016	0.000	0.000	0.000	0.000
155	A	184	LYS	1	0.887	0.927	17.284	-0.390	-0.390	0.000	0.000	0.000	0.000
156	A	185	ILE	0	0.075	0.036	16.572	0.062	0.062	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.835	-0.926	16.117	0.360	0.360	0.000	0.000	0.000	0.000
158	A	187	TRP	0	-0.009	-0.010	11.065	0.004	0.004	0.000	0.000	0.000	0.000
159	A	188	ILE	0	-0.041	-0.021	12.186	0.125	0.125	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.050	-0.030	11.478	0.118	0.118	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.792	-0.855	9.999	0.836	0.836	0.000	0.000	0.000	0.000
162	A	191	ARG	1	0.883	0.945	7.163	-0.947	-0.947	0.000	0.000	0.000	0.000
163	A	192	TYR	0	-0.048	-0.063	6.628	0.427	0.427	0.000	0.000	0.000	0.000
164	A	193	GLN	0	-0.006	-0.018	4.990	0.828	1.008	-0.001	-0.006	-0.173	0.000
165	A	194	LEU	0	-0.044	-0.011	8.928	-0.277	-0.277	0.000	0.000	0.000	0.000
166	A	195	PRO	0	0.014	0.022	11.813	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	196	GLN	0	0.114	0.046	14.366	0.057	0.057	0.000	0.000	0.000	0.000
168	A	197	SER	0	0.037	0.014	17.269	0.033	0.033	0.000	0.000	0.000	0.000
169	A	198	TYR	0	-0.044	-0.038	15.072	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	199	GLN	0	0.075	0.016	18.282	0.044	0.044	0.000	0.000	0.000	0.000
171	A	200	ARG	1	0.862	0.945	20.008	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	201	MET	0	0.010	-0.016	22.116	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	202	PRO	0	-0.023	-0.022	22.960	0.012	0.012	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.782	-0.860	21.249	0.053	0.053	0.000	0.000	0.000	0.000
175	A	204	PHE	0	0.061	0.026	16.198	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	205	ARG	1	0.814	0.879	19.177	-0.147	-0.147	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.936	0.969	21.128	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	207	ARG	1	0.836	0.928	18.023	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	208	PHE	0	0.069	0.029	11.687	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	209	LEU	0	-0.009	-0.003	16.531	0.005	0.005	0.000	0.000	0.000	0.000
181	A	210	GLN	0	0.007	0.006	18.421	0.007	0.007	0.000	0.000	0.000	0.000
182	A	211	VAL	0	0.009	0.009	16.593	0.011	0.011	0.000	0.000	0.000	0.000
183	A	212	CYS	0	0.019	0.015	13.370	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	213	VAL	0	0.062	0.045	15.969	0.024	0.024	0.000	0.000	0.000	0.000
185	A	214	ASN	0	-0.053	-0.037	18.391	0.021	0.021	0.000	0.000	0.000	0.000
186	A	215	GLU	-1	-0.815	-0.887	15.579	0.106	0.106	0.000	0.000	0.000	0.000
187	A	216	ILE	0	-0.062	-0.030	13.480	0.017	0.017	0.000	0.000	0.000	0.000
188	A	217	ASN	0	-0.028	-0.018	17.149	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.006	0.009	19.972	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	219	ARG	1	0.776	0.878	16.777	-0.135	-0.135	0.000	0.000	0.000	0.000
191	A	220	THR	0	0.025	0.022	14.805	0.007	0.007	0.000	0.000	0.000	0.000
192	A	221	PRO	0	0.028	0.019	17.585	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	222	MET	0	-0.009	0.007	15.683	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.890	0.952	19.925	-0.302	-0.302	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.067	-0.023	17.231	0.021	0.021	0.000	0.000	0.000	0.000
196	A	225	SER	0	0.069	0.043	21.384	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	226	TYR	0	0.007	-0.019	21.337	0.035	0.035	0.000	0.000	0.000	0.000
198	A	227	ILE	0	0.041	0.030	23.411	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.767	-0.840	24.452	0.218	0.218	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.978	0.991	25.071	-0.282	-0.282	0.000	0.000	0.000	0.000
201	A	230	LYS	1	0.875	0.931	26.118	-0.170	-0.170	0.000	0.000	0.000	0.000
202	A	231	LYS	1	0.977	1.005	28.413	-0.185	-0.185	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.072	0.037	30.137	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	233	ARG	1	0.916	0.945	32.168	-0.119	-0.119	0.000	0.000	0.000	0.000
205	A	234	GLN	0	0.079	0.051	24.446	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	235	THR	0	-0.031	-0.059	24.268	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	THR	0	-0.013	-0.004	23.776	0.008	0.008	0.000	0.000	0.000	0.000
208	A	237	HIS	0	-0.014	-0.005	21.082	0.026	0.026	0.000	0.000	0.000	0.000
209	A	238	ILE	0	0.017	0.023	19.200	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	239	VAL	0	-0.037	-0.022	20.233	0.045	0.045	0.000	0.000	0.000	0.000
211	A	240	PHE	0	0.067	0.025	16.954	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	241	SER	0	0.002	-0.024	21.052	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	242	PHE	0	0.026	-0.004	18.138	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	243	ARG	1	0.916	0.939	21.750	-0.315	-0.315	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.737	-0.821	22.433	0.351	0.351	0.000	0.000	0.000	0.000
216	A	245	ILE	0	-0.033	-0.024	23.176	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	246	THR	0	-0.067	-0.059	23.701	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	247	SER	0	-0.028	-0.021	26.204	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	248	MET	0	-0.076	-0.006	27.016	0.006	0.006	0.000	0.000	0.000	0.000
220	A	249	THR	0	0.015	0.002	29.831	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	250	THR	0	-0.004	-0.007	31.778	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	251	GLY	0	-0.007	0.010	28.524	0.014	0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)