FMO DATABASE

FMODB ID: G5Y91

Calculation Name: 2PCR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PCR

Chain ID: A

ChEMBL ID:

UniProt ID: O67791

Base Structure: X-ray

Registration Date: 2023-09-22

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3056509.243893
FMO2-HF: Nuclear repulsion	2964319.540029
FMO2-HF: Total energy	-92189.703863
FMO2-MP2: Total energy	-92461.248036

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
0.126	3.655	9.185	-4.14	-8.573	-0.013

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.030

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	5	LYS	1	0.973	0.983	3.800	-1.567	0.183	-0.010	-0.723	-1.017	0.001
4	A	6	LYS	1	0.936	0.981	2.008	0.640	0.424	4.680	-1.271	-3.193	0.006
5	A	7	TYR	0	0.049	0.022	2.413	-1.940	-0.404	4.478	-2.036	-3.977	-0.019
6	A	8	LEU	0	0.012	0.007	5.655	0.688	0.688	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.896	-0.957	7.945	-0.435	-0.435	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.001	0.011	7.138	0.181	0.181	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.041	0.026	9.608	0.184	0.184	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.869	0.947	11.565	0.579	0.579	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.009	0.005	12.288	0.076	0.076	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.023	0.017	13.107	0.062	0.062	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.021	0.006	14.989	0.051	0.051	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.038	-0.016	17.290	0.033	0.033	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.017	-0.003	17.875	0.026	0.026	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.042	0.018	19.256	0.022	0.022	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.011	-0.021	21.100	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.016	-0.010	22.718	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.026	0.020	23.982	0.011	0.011	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.003	-0.001	25.233	0.008	0.008	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.876	0.951	25.061	0.129	0.129	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.957	-0.971	27.468	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.095	-0.069	29.894	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.002	0.023	31.768	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.007	0.015	33.410	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.906	0.967	34.599	0.042	0.042	0.000	0.000	0.000	0.000
27	A	44	SER	0	0.066	0.010	31.101	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	45	TYR	0	0.000	0.022	30.140	0.001	0.001	0.000	0.000	0.000	0.000
29	A	46	VAL	0	0.030	0.051	28.108	0.000	0.000	0.000	0.000	0.000	0.000
30	A	47	ASP	-1	-0.861	-0.929	26.732	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	48	LYS	1	1.034	1.004	25.411	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	49	THR	0	-0.043	-0.069	24.924	0.003	0.003	0.000	0.000	0.000	0.000
33	A	50	SER	0	-0.068	-0.043	22.940	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	51	GLU	-1	-0.858	-0.951	20.608	0.022	0.022	0.000	0.000	0.000	0.000
35	A	52	GLU	-1	-0.985	-0.973	19.802	0.014	0.014	0.000	0.000	0.000	0.000
36	A	53	ARG	1	0.962	0.970	19.834	0.055	0.055	0.000	0.000	0.000	0.000
37	A	54	ILE	0	-0.027	-0.005	15.979	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	55	LYS	1	0.947	0.960	15.265	-0.094	-0.094	0.000	0.000	0.000	0.000
39	A	56	GLU	-1	-0.941	-0.952	15.055	0.023	0.023	0.000	0.000	0.000	0.000
40	A	57	VAL	0	-0.014	-0.014	12.460	0.003	0.003	0.000	0.000	0.000	0.000
41	A	58	ILE	0	0.005	-0.007	10.269	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	59	LEU	0	-0.009	-0.004	10.330	0.055	0.055	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.905	0.961	12.351	0.022	0.022	0.000	0.000	0.000	0.000
44	A	61	PHE	0	-0.083	-0.038	7.475	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	62	PHE	0	-0.033	-0.037	3.109	-1.025	-0.566	0.037	-0.110	-0.386	-0.001
46	A	63	PRO	0	0.004	0.016	8.177	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	64	ASP	-1	-0.900	-0.954	6.976	2.746	2.746	0.000	0.000	0.000	0.000
48	A	65	HIS	0	-0.048	-0.001	5.384	-0.777	-0.777	0.000	0.000	0.000	0.000
49	A	66	GLU	-1	-0.874	-0.933	10.488	0.255	0.255	0.000	0.000	0.000	0.000
50	A	67	VAL	0	-0.050	-0.030	13.433	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	68	VAL	0	-0.034	-0.038	15.730	0.011	0.011	0.000	0.000	0.000	0.000
52	A	69	GLY	0	0.007	-0.055	18.651	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	70	GLU	-1	-0.924	-0.907	21.300	0.021	0.021	0.000	0.000	0.000	0.000
54	A	79	SER	0	0.053	0.018	11.058	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.944	-0.970	8.954	1.941	1.941	0.000	0.000	0.000	0.000
56	A	81	TYR	0	0.036	0.003	4.971	0.508	0.508	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.917	0.988	9.837	-0.287	-0.287	0.000	0.000	0.000	0.000
58	A	83	TRP	0	0.000	-0.027	7.311	-0.255	-0.255	0.000	0.000	0.000	0.000
59	A	84	PHE	0	-0.019	-0.024	13.206	0.040	0.040	0.000	0.000	0.000	0.000
60	A	85	ILE	0	-0.050	-0.038	15.879	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	86	ASP	-1	-0.774	-0.891	18.396	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	87	PRO	0	-0.029	-0.011	21.738	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.057	-0.041	22.727	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.775	-0.857	24.756	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	90	GLY	0	0.062	0.009	26.573	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	91	THR	0	0.017	0.004	29.649	0.000	0.000	0.000	0.000	0.000	0.000
67	A	92	LYS	1	0.955	0.961	31.566	0.005	0.005	0.000	0.000	0.000	0.000
68	A	93	ASN	0	-0.036	-0.011	32.684	0.005	0.005	0.000	0.000	0.000	0.000
69	A	94	TYR	0	-0.003	-0.033	30.234	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.066	-0.031	33.348	0.000	0.000	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.045	-0.022	36.304	0.002	0.002	0.000	0.000	0.000	0.000
72	A	97	GLY	0	0.017	0.030	36.714	0.000	0.000	0.000	0.000	0.000	0.000
73	A	98	PHE	0	-0.073	-0.035	35.664	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	99	PRO	0	0.006	-0.019	33.271	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	100	ILE	0	-0.048	-0.006	30.595	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	101	PHE	0	0.041	0.012	27.867	0.005	0.005	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.052	-0.033	23.587	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	103	VAL	0	0.004	0.044	19.264	0.009	0.009	0.000	0.000	0.000	0.000
79	A	104	SER	0	0.023	0.001	19.278	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	105	VAL	0	0.029	0.012	13.120	0.019	0.019	0.000	0.000	0.000	0.000
81	A	106	GLY	0	0.015	0.002	13.683	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.063	-0.009	6.618	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	108	VAL	0	-0.009	-0.007	11.175	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	109	LYS	1	0.921	0.958	6.845	-1.318	-1.318	0.000	0.000	0.000	0.000
85	A	110	GLY	0	-0.018	-0.015	10.261	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.949	-0.984	13.384	0.184	0.184	0.000	0.000	0.000	0.000
87	A	112	GLU	-1	-0.852	-0.911	12.263	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	113	PRO	0	0.005	0.005	12.511	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.038	-0.019	6.985	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.006	-0.007	7.625	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	116	GLY	0	0.017	0.016	10.994	0.104	0.104	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.039	-0.017	14.166	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.028	0.009	16.023	0.030	0.030	0.000	0.000	0.000	0.000
94	A	119	TYR	0	-0.022	-0.018	19.695	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	120	LEU	0	0.061	0.038	21.499	0.016	0.016	0.000	0.000	0.000	0.000
96	A	121	PRO	0	-0.025	-0.024	24.789	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	122	TYR	0	0.006	0.012	26.602	0.001	0.001	0.000	0.000	0.000	0.000
98	A	123	PHE	0	-0.001	-0.010	28.414	0.002	0.002	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.900	-0.933	25.020	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.898	0.969	24.351	0.109	0.109	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.015	0.000	16.684	0.000	0.000	0.000	0.000	0.000	0.000
102	A	127	TYR	0	-0.026	-0.026	19.838	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	128	TRP	0	-0.004	-0.020	13.240	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	129	GLY	0	0.040	0.022	14.352	0.047	0.047	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.020	-0.006	9.673	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	131	LYS	1	0.876	0.940	10.445	0.098	0.098	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.063	-0.022	10.672	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.093	-0.058	8.578	0.036	0.036	0.000	0.000	0.000	0.000
109	A	134	GLY	0	-0.021	-0.007	13.089	0.000	0.000	0.000	0.000	0.000	0.000
110	A	135	ALA	0	0.016	0.014	15.466	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	136	TYR	0	-0.067	-0.055	15.036	0.033	0.033	0.000	0.000	0.000	0.000
112	A	137	VAL	0	0.050	0.025	19.118	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	138	ASN	0	-0.020	-0.008	20.406	0.001	0.001	0.000	0.000	0.000	0.000
114	A	139	GLY	0	-0.005	-0.001	18.954	0.008	0.008	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.943	0.994	19.978	0.124	0.124	0.000	0.000	0.000	0.000
116	A	141	ARG	1	0.964	0.983	17.624	0.138	0.138	0.000	0.000	0.000	0.000
117	A	142	ILE	0	-0.090	-0.041	21.231	0.015	0.015	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.924	0.953	22.373	0.073	0.073	0.000	0.000	0.000	0.000
119	A	144	VAL	0	0.037	0.030	24.809	0.003	0.003	0.000	0.000	0.000	0.000
120	A	145	LYS	1	0.877	0.952	27.242	0.049	0.049	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.896	-0.947	30.931	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	147	ASN	0	-0.102	-0.080	33.274	0.002	0.002	0.000	0.000	0.000	0.000
123	A	148	GLU	-1	-0.918	-0.949	36.258	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	149	SER	0	-0.027	-0.011	39.500	0.004	0.004	0.000	0.000	0.000	0.000
125	A	150	LEU	0	0.106	0.049	39.411	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	151	LYS	1	0.969	0.996	41.065	0.015	0.015	0.000	0.000	0.000	0.000
127	A	152	HIS	0	-0.036	-0.035	40.706	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	ALA	0	-0.015	-0.001	36.997	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	154	GLY	0	-0.040	-0.020	36.518	0.002	0.002	0.000	0.000	0.000	0.000
130	A	155	VAL	0	-0.013	-0.018	34.723	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.009	0.010	30.949	0.002	0.002	0.000	0.000	0.000	0.000
132	A	157	TYR	0	-0.018	-0.026	33.300	0.003	0.003	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.056	0.019	33.829	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	159	PHE	0	0.039	0.017	33.964	0.002	0.002	0.000	0.000	0.000	0.000
135	A	160	PRO	0	-0.001	0.003	34.278	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.008	-0.010	36.684	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.915	0.947	39.225	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.025	-0.010	37.541	0.001	0.001	0.000	0.000	0.000	0.000
139	A	164	ARG	1	0.956	0.980	33.033	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	165	ARG	1	0.772	0.866	33.572	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.766	-0.852	39.610	0.014	0.014	0.000	0.000	0.000	0.000
142	A	167	ILE	0	0.017	0.003	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.052	-0.056	43.124	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	169	ILE	0	0.007	-0.001	39.730	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	170	TYR	0	-0.008	-0.030	36.525	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.004	-0.002	40.663	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	172	ASN	0	-0.003	-0.011	43.932	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	173	ILE	0	0.008	0.009	37.665	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	174	PHE	0	-0.031	-0.019	40.465	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	175	LYS	1	0.931	0.973	41.708	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.834	-0.904	43.092	0.001	0.001	0.000	0.000	0.000	0.000
152	A	177	VAL	0	-0.009	-0.019	38.295	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	178	PHE	0	-0.032	-0.037	41.476	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	179	TYR	0	-0.085	-0.048	43.628	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	180	GLU	-1	-0.941	-0.949	42.690	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	181	VAL	0	-0.054	-0.029	39.085	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.010	0.029	41.751	0.001	0.001	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.102	-0.058	40.041	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	184	MET	0	0.055	0.054	38.437	0.000	0.000	0.000	0.000	0.000	0.000
160	A	185	ARG	1	0.837	0.903	36.358	0.029	0.029	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.947	1.003	35.814	0.010	0.010	0.000	0.000	0.000	0.000
162	A	187	PRO	0	-0.013	-0.018	32.597	0.002	0.002	0.000	0.000	0.000	0.000
163	A	188	GLY	0	0.031	0.013	33.324	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	ALA	0	0.009	0.007	28.141	0.002	0.002	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.143	0.099	26.564	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	191	ALA	0	0.011	0.015	22.825	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	192	VAL	0	-0.016	-0.032	24.112	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.873	-0.938	26.566	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	194	LEU	0	-0.031	-0.034	22.716	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	195	CYS	0	-0.037	-0.013	22.441	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	196	MET	0	0.011	0.008	24.379	0.000	0.000	0.000	0.000	0.000	0.000
172	A	197	VAL	0	-0.015	0.019	26.880	0.003	0.003	0.000	0.000	0.000	0.000
173	A	198	ALA	0	-0.005	-0.006	22.592	0.001	0.001	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.932	-0.968	24.716	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.002	0.011	26.206	0.003	0.003	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.074	-0.031	29.274	0.006	0.006	0.000	0.000	0.000	0.000
177	A	202	PHE	0	-0.063	-0.045	30.743	0.007	0.007	0.000	0.000	0.000	0.000
178	A	203	ASP	-1	-0.769	-0.880	30.834	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.020	-0.002	30.353	0.000	0.000	0.000	0.000	0.000	0.000
180	A	205	MET	0	-0.044	-0.004	27.502	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	206	MET	0	-0.042	-0.028	31.233	0.005	0.005	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.861	-0.922	28.997	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.040	-0.037	30.561	0.004	0.004	0.000	0.000	0.000	0.000
184	A	209	GLU	-1	-0.837	-0.901	31.334	0.022	0.022	0.000	0.000	0.000	0.000
185	A	210	MET	0	0.012	0.016	26.272	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.944	0.994	24.733	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	212	PRO	0	-0.008	0.023	19.934	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	213	TRP	0	0.001	0.028	19.666	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.795	-0.888	20.721	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	215	ILE	0	-0.024	-0.026	21.531	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	216	THR	0	-0.045	-0.044	15.536	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	217	ALA	0	-0.002	-0.007	15.948	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	218	GLY	0	0.051	0.012	16.985	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	219	LEU	0	-0.001	0.004	18.680	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	220	VAL	0	-0.046	-0.003	13.261	0.001	0.001	0.000	0.000	0.000	0.000
196	A	221	ILE	0	-0.032	-0.019	16.520	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.033	0.018	18.374	0.007	0.007	0.000	0.000	0.000	0.000
198	A	223	LYS	1	0.965	0.984	16.948	0.050	0.050	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.845	-0.919	15.001	-0.153	-0.153	0.000	0.000	0.000	0.000
200	A	225	ALA	0	-0.072	-0.010	18.221	0.002	0.002	0.000	0.000	0.000	0.000
201	A	226	GLY	0	-0.002	-0.007	21.153	0.011	0.011	0.000	0.000	0.000	0.000
202	A	227	GLY	0	-0.017	0.001	22.670	0.010	0.010	0.000	0.000	0.000	0.000
203	A	228	VAL	0	-0.043	-0.028	23.429	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.016	-0.041	19.995	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	230	THR	0	0.001	-0.014	25.775	0.007	0.007	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.030	-0.015	21.818	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	232	VAL	0	-0.030	-0.016	26.340	0.006	0.006	0.000	0.000	0.000	0.000
208	A	233	GLY	0	0.051	0.025	28.766	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	234	GLU	-1	-0.902	-0.957	26.022	0.094	0.094	0.000	0.000	0.000	0.000
210	A	235	PRO	0	0.004	0.002	21.511	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	236	PHE	0	-0.054	-0.060	16.852	0.019	0.019	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.065	0.034	21.487	0.017	0.017	0.000	0.000	0.000	0.000
213	A	238	VAL	0	-0.081	-0.040	25.208	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	239	SER	0	-0.025	-0.007	25.840	0.001	0.001	0.000	0.000	0.000	0.000
215	A	240	ASP	-1	-0.750	-0.853	28.126	0.018	0.018	0.000	0.000	0.000	0.000
216	A	241	ILE	0	-0.004	0.002	24.626	0.002	0.002	0.000	0.000	0.000	0.000
217	A	242	ILE	0	0.008	0.016	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	243	ALA	0	0.037	-0.006	25.826	0.001	0.001	0.000	0.000	0.000	0.000
219	A	244	GLY	0	0.064	0.025	27.710	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	245	ASN	0	-0.029	0.015	27.970	0.003	0.003	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.922	0.944	29.713	0.011	0.011	0.000	0.000	0.000	0.000
222	A	247	ALA	0	0.045	0.028	30.970	0.004	0.004	0.000	0.000	0.000	0.000
223	A	248	LEU	0	0.055	0.013	33.204	0.003	0.003	0.000	0.000	0.000	0.000
224	A	249	HIS	0	-0.040	0.050	28.745	0.005	0.005	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.843	-0.943	32.004	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	251	PHE	0	-0.020	-0.007	34.395	0.004	0.004	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.034	-0.002	33.057	0.003	0.003	0.000	0.000	0.000	0.000
228	A	253	LEU	0	-0.009	-0.007	31.952	0.004	0.004	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.063	-0.023	34.913	0.005	0.005	0.000	0.000	0.000	0.000
230	A	255	VAL	0	-0.045	-0.031	38.406	0.003	0.003	0.000	0.000	0.000	0.000
231	A	256	ALA	0	0.024	0.015	35.832	0.002	0.002	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.946	0.963	34.679	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	258	LYS	1	0.881	0.972	38.676	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	259	TYR	0	-0.075	-0.053	41.035	0.001	0.001	0.000	0.000	0.000	0.000
235	A	260	MET	0	-0.072	-0.022	34.001	0.000	0.000	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.926	-0.954	34.390	0.039	0.039	0.000	0.000	0.000	0.000
237	A	262	VAL	0	0.019	-0.007	32.548	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	263	ALA	0	-0.014	0.003	31.129	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)