FMO DATABASE

FMODB ID: 89N3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3057394.542334
FMO2-HF: Nuclear repulsion	2965203.134805
FMO2-HF: Total energy	-92191.407529
FMO2-MP2: Total energy	-92462.942441

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.
-4.168	1.969	2.869	-2.779	-6.228	-0.011

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 : -0.006 / q_NPA : -0.016

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	0.966	0.979	3.800	-2.259	-0.572	-0.009	-0.705	-0.974	0.001
4	A	6	LYS	1	0.916	0.971	2.307	0.676	2.224	1.261	-0.743	-2.066	0.002
5	A	7	TYR	0	0.049	0.017	2.590	-3.111	-0.746	1.494	-1.213	-2.645	-0.013
6	A	8	LEU	0	0.010	0.006	5.609	0.662	0.662	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.834	-0.899	7.937	-0.409	-0.409	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.006	0.011	7.286	0.178	0.178	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.036	0.024	9.553	0.194	0.194	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.805	0.886	11.521	0.638	0.638	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.005	0.003	11.839	0.082	0.082	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.018	0.013	13.104	0.070	0.070	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.021	0.009	14.949	0.062	0.062	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.022	-0.011	17.107	0.043	0.043	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.018	-0.005	17.871	0.035	0.035	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.043	0.019	19.218	0.029	0.029	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.010	-0.023	21.057	0.024	0.024	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.034	-0.034	22.672	0.013	0.013	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.014	0.015	23.807	0.017	0.017	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.002	-0.001	24.918	0.014	0.014	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.865	0.942	24.961	0.181	0.181	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.876	-0.918	27.763	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.065	-0.053	29.834	0.016	0.016	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.000	0.028	31.685	0.006	0.006	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.009	0.018	33.368	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.838	0.923	34.015	0.088	0.088	0.000	0.000	0.000	0.000
27	A	44	SER	0	0.060	0.007	31.111	0.000	0.000	0.000	0.000	0.000	0.000
28	A	45	TYR	0	0.017	0.027	30.129	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	46	VAL	0	0.025	0.020	28.155	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	47	ASP	-1	-0.867	-0.931	26.730	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	48	LYS	1	0.930	0.944	25.400	0.072	0.072	0.000	0.000	0.000	0.000
32	A	49	THR	0	-0.040	-0.046	24.916	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	50	SER	0	-0.047	-0.037	23.023	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	51	GLU	-1	-0.760	-0.876	20.581	-0.116	-0.116	0.000	0.000	0.000	0.000
35	A	52	GLU	-1	-0.840	-0.883	19.796	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	53	ARG	1	0.848	0.902	19.826	0.138	0.138	0.000	0.000	0.000	0.000
37	A	54	ILE	0	-0.040	-0.009	15.994	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	55	LYS	1	0.841	0.889	15.251	0.050	0.050	0.000	0.000	0.000	0.000
39	A	56	GLU	-1	-0.907	-0.930	15.059	-0.167	-0.167	0.000	0.000	0.000	0.000
40	A	57	VAL	0	-0.010	-0.014	12.561	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	58	ILE	0	0.006	-0.003	10.275	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	59	LEU	0	-0.005	-0.003	10.334	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.909	0.964	12.369	0.221	0.221	0.000	0.000	0.000	0.000
44	A	61	PHE	0	-0.065	-0.030	7.452	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	62	PHE	0	-0.042	-0.042	2.801	-1.235	-0.698	0.123	-0.118	-0.543	-0.001
46	A	63	PRO	0	0.019	0.021	8.205	0.030	0.030	0.000	0.000	0.000	0.000
47	A	64	ASP	-1	-0.905	-0.950	7.277	1.457	1.457	0.000	0.000	0.000	0.000
48	A	65	HIS	0	-0.051	-0.015	5.417	-0.448	-0.448	0.000	0.000	0.000	0.000
49	A	66	GLU	-1	-0.877	-0.932	10.470	0.062	0.062	0.000	0.000	0.000	0.000
50	A	67	VAL	0	-0.050	-0.036	13.470	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	68	VAL	0	-0.014	-0.007	15.757	0.032	0.032	0.000	0.000	0.000	0.000
52	A	69	GLY	0	0.047	-0.017	18.706	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	70	GLU	-1	-0.851	-0.885	21.373	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	79	SER	0	0.015	0.008	12.293	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.876	-0.932	9.003	1.011	1.011	0.000	0.000	0.000	0.000
56	A	81	TYR	0	0.075	0.024	4.904	-0.723	-0.723	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.928	0.984	9.873	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	83	TRP	0	0.017	-0.015	7.327	-0.180	-0.180	0.000	0.000	0.000	0.000
59	A	84	PHE	0	-0.001	-0.016	13.286	0.059	0.059	0.000	0.000	0.000	0.000
60	A	85	ILE	0	-0.049	-0.036	15.865	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	86	ASP	-1	-0.766	-0.882	18.392	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	87	PRO	0	-0.034	-0.022	21.718	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.063	-0.040	22.710	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.757	-0.854	24.857	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	90	GLY	0	0.057	0.014	26.550	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	91	THR	0	0.013	-0.006	29.770	0.005	0.005	0.000	0.000	0.000	0.000
67	A	92	LYS	1	0.944	0.963	31.545	0.052	0.052	0.000	0.000	0.000	0.000
68	A	93	ASN	0	-0.047	-0.018	32.625	0.008	0.008	0.000	0.000	0.000	0.000
69	A	94	TYR	0	0.006	-0.024	30.359	0.003	0.003	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.064	-0.029	33.315	0.001	0.001	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.051	-0.023	36.276	0.004	0.004	0.000	0.000	0.000	0.000
72	A	97	GLY	0	0.020	0.030	36.678	0.002	0.002	0.000	0.000	0.000	0.000
73	A	98	PHE	0	-0.057	-0.028	35.254	0.000	0.000	0.000	0.000	0.000	0.000
74	A	99	PRO	0	0.008	-0.012	33.180	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	100	ILE	0	-0.063	-0.015	30.597	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	101	PHE	0	0.046	0.016	27.688	0.004	0.004	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.047	-0.028	23.593	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	103	VAL	0	0.005	0.035	19.364	0.006	0.006	0.000	0.000	0.000	0.000
79	A	104	SER	0	-0.014	-0.003	19.272	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	105	VAL	0	0.043	0.006	13.083	0.004	0.004	0.000	0.000	0.000	0.000
81	A	106	GLY	0	0.013	0.003	13.818	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.062	-0.009	6.596	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	108	VAL	0	-0.002	-0.010	11.294	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	109	LYS	1	0.843	0.917	6.925	-0.735	-0.735	0.000	0.000	0.000	0.000
85	A	110	GLY	0	-0.015	-0.013	10.346	0.025	0.025	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.942	-0.972	13.443	0.068	0.068	0.000	0.000	0.000	0.000
87	A	112	GLU	-1	-0.827	-0.892	12.788	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	113	PRO	0	0.009	0.002	12.633	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.044	-0.023	7.183	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.002	-0.006	7.933	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	116	GLY	0	0.018	0.017	11.153	0.063	0.063	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.038	-0.017	14.202	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.026	0.004	15.979	0.017	0.017	0.000	0.000	0.000	0.000
94	A	119	TYR	0	-0.048	-0.042	19.652	0.007	0.007	0.000	0.000	0.000	0.000
95	A	120	LEU	0	0.068	0.040	21.448	0.013	0.013	0.000	0.000	0.000	0.000
96	A	121	PRO	0	-0.023	-0.022	24.637	0.004	0.004	0.000	0.000	0.000	0.000
97	A	122	TYR	0	-0.004	0.012	26.549	0.003	0.003	0.000	0.000	0.000	0.000
98	A	123	PHE	0	0.027	0.005	28.318	0.005	0.005	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.852	-0.880	25.210	-0.175	-0.175	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.811	0.904	24.320	0.134	0.134	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.021	0.009	16.835	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	127	TYR	0	-0.023	-0.030	19.839	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	128	TRP	0	0.009	-0.016	13.263	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	129	GLY	0	0.045	0.026	14.347	0.061	0.061	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.005	-0.010	9.617	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	131	LYS	1	0.836	0.914	10.567	0.066	0.066	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.057	-0.021	10.799	0.056	0.056	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.080	-0.053	8.582	0.064	0.064	0.000	0.000	0.000	0.000
109	A	134	GLY	0	-0.008	0.005	13.163	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	135	ALA	0	0.004	0.009	15.466	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	136	TYR	0	-0.060	-0.061	15.003	0.039	0.039	0.000	0.000	0.000	0.000
112	A	137	VAL	0	0.045	0.020	19.105	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	138	ASN	0	-0.024	-0.007	20.360	0.001	0.001	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.000	0.001	18.938	0.010	0.010	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.888	0.968	19.965	0.120	0.120	0.000	0.000	0.000	0.000
116	A	141	ARG	1	0.931	0.966	17.445	0.043	0.043	0.000	0.000	0.000	0.000
117	A	142	ILE	0	-0.065	-0.031	21.247	0.010	0.010	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.826	0.905	22.373	0.041	0.041	0.000	0.000	0.000	0.000
119	A	144	VAL	0	0.059	0.042	24.809	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	145	LYS	1	0.801	0.892	27.242	0.050	0.050	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.875	-0.936	30.931	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	147	ASN	0	-0.078	-0.058	33.400	0.001	0.001	0.000	0.000	0.000	0.000
123	A	148	GLU	-1	-0.926	-0.948	36.381	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	149	SER	0	-0.052	-0.046	39.625	0.003	0.003	0.000	0.000	0.000	0.000
125	A	150	LEU	0	0.114	0.043	38.823	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	151	LYS	1	0.978	1.000	41.182	0.013	0.013	0.000	0.000	0.000	0.000
127	A	152	HIS	0	-0.009	-0.005	40.820	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	ALA	0	-0.032	0.008	37.139	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	154	GLY	0	-0.030	-0.015	36.510	0.001	0.001	0.000	0.000	0.000	0.000
130	A	155	VAL	0	-0.018	-0.019	34.792	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.017	0.006	31.131	0.002	0.002	0.000	0.000	0.000	0.000
132	A	157	TYR	0	-0.031	-0.031	33.454	0.002	0.002	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.064	0.027	33.862	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	159	PHE	0	0.046	0.024	34.102	0.002	0.002	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.044	0.020	34.392	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.029	-0.015	36.805	0.002	0.002	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.916	0.946	39.338	0.024	0.024	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.049	-0.016	37.651	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	164	ARG	1	0.899	0.954	33.410	0.011	0.011	0.000	0.000	0.000	0.000
140	A	165	ARG	1	0.698	0.803	33.575	0.014	0.014	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.770	-0.845	39.724	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	167	ILE	0	0.026	0.004	42.194	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.054	-0.060	43.250	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	169	ILE	0	-0.006	-0.007	39.898	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	TYR	0	-0.005	-0.028	36.467	0.000	0.000	0.000	0.000	0.000	0.000
146	A	171	LEU	0	0.001	0.002	40.799	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	172	ASN	0	-0.024	-0.012	44.072	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	173	ILE	0	0.042	0.019	37.836	0.000	0.000	0.000	0.000	0.000	0.000
149	A	174	PHE	0	-0.031	-0.019	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	175	LYS	1	0.919	0.962	41.856	0.011	0.011	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.784	-0.857	43.159	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	177	VAL	0	0.003	-0.018	38.389	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	PHE	0	-0.006	-0.023	41.632	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	179	TYR	0	-0.110	-0.060	43.785	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	GLU	-1	-0.939	-0.952	42.986	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	181	VAL	0	-0.045	-0.024	39.134	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.005	0.029	41.771	0.000	0.000	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.104	-0.060	40.030	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	184	MET	0	0.044	0.051	38.632	0.000	0.000	0.000	0.000	0.000	0.000
160	A	185	ARG	1	0.847	0.905	36.494	0.040	0.040	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.912	0.979	35.950	0.037	0.037	0.000	0.000	0.000	0.000
162	A	187	PRO	0	-0.013	-0.009	32.640	0.002	0.002	0.000	0.000	0.000	0.000
163	A	188	GLY	0	0.028	0.011	33.404	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.012	0.003	28.179	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.143	0.091	26.771	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	191	ALA	0	0.019	0.019	22.733	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	192	VAL	0	-0.005	-0.023	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.859	-0.943	26.612	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	194	LEU	0	-0.045	-0.029	22.687	0.003	0.003	0.000	0.000	0.000	0.000
170	A	195	CYS	0	-0.030	-0.017	22.547	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	196	MET	0	0.002	0.003	24.379	0.006	0.006	0.000	0.000	0.000	0.000
172	A	197	VAL	0	-0.027	0.011	27.083	0.008	0.008	0.000	0.000	0.000	0.000
173	A	198	ALA	0	-0.003	-0.002	22.572	0.006	0.006	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.868	-0.926	24.716	-0.109	-0.109	0.000	0.000	0.000	0.000
175	A	200	GLY	0	-0.003	0.007	26.206	0.006	0.006	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.043	-0.014	29.274	0.006	0.006	0.000	0.000	0.000	0.000
177	A	202	PHE	0	-0.036	-0.027	30.744	0.007	0.007	0.000	0.000	0.000	0.000
178	A	203	ASP	-1	-0.740	-0.863	30.834	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.037	0.004	30.513	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	MET	0	-0.031	-0.004	27.362	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	206	MET	0	-0.065	-0.033	31.267	0.006	0.006	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.860	-0.921	29.164	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.035	-0.042	30.699	0.003	0.003	0.000	0.000	0.000	0.000
184	A	209	GLU	-1	-0.796	-0.883	31.407	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	210	MET	0	-0.010	0.007	26.393	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.848	0.918	24.974	0.052	0.052	0.000	0.000	0.000	0.000
187	A	212	PRO	0	0.007	0.031	19.975	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	213	TRP	0	-0.015	0.007	19.771	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.786	-0.887	20.829	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	215	ILE	0	-0.023	-0.025	21.984	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	216	THR	0	-0.034	-0.024	15.593	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	217	ALA	0	0.003	-0.007	16.087	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	218	GLY	0	0.055	0.012	17.130	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	219	LEU	0	0.014	0.009	18.924	0.009	0.009	0.000	0.000	0.000	0.000
195	A	220	VAL	0	-0.056	-0.005	13.412	0.017	0.017	0.000	0.000	0.000	0.000
196	A	221	ILE	0	-0.036	-0.020	16.681	0.017	0.017	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.040	0.020	18.374	0.019	0.019	0.000	0.000	0.000	0.000
198	A	223	LYS	1	0.963	0.985	16.305	0.057	0.057	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.832	-0.910	15.027	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	225	ALA	0	-0.069	-0.010	18.344	0.012	0.012	0.000	0.000	0.000	0.000
201	A	226	GLY	0	-0.003	-0.007	21.277	0.009	0.009	0.000	0.000	0.000	0.000
202	A	227	GLY	0	-0.019	-0.002	22.784	0.007	0.007	0.000	0.000	0.000	0.000
203	A	228	VAL	0	-0.053	-0.032	23.543	0.005	0.005	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.007	-0.029	20.135	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	230	THR	0	0.001	-0.015	25.867	0.009	0.009	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.026	-0.012	21.900	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	232	VAL	0	-0.027	-0.018	26.473	0.008	0.008	0.000	0.000	0.000	0.000
208	A	233	GLY	0	0.036	0.020	28.886	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	234	GLU	-1	-0.895	-0.953	26.175	0.026	0.026	0.000	0.000	0.000	0.000
210	A	235	PRO	0	-0.007	-0.001	21.466	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	236	PHE	0	-0.064	-0.065	17.059	0.005	0.005	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.067	0.038	21.580	0.012	0.012	0.000	0.000	0.000	0.000
213	A	238	VAL	0	-0.059	-0.029	25.298	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	239	SER	0	-0.022	-0.004	25.761	0.003	0.003	0.000	0.000	0.000	0.000
215	A	240	ASP	-1	-0.775	-0.846	28.243	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	241	ILE	0	-0.017	-0.004	24.927	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	ILE	0	0.013	0.017	28.134	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	243	ALA	0	0.021	-0.009	25.934	0.002	0.002	0.000	0.000	0.000	0.000
219	A	244	GLY	0	0.085	0.034	27.829	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	245	ASN	0	-0.044	0.001	28.083	0.004	0.004	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.889	0.905	29.831	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	ALA	0	0.030	0.025	31.085	0.002	0.002	0.000	0.000	0.000	0.000
223	A	248	LEU	0	0.065	0.019	33.515	0.002	0.002	0.000	0.000	0.000	0.000
224	A	249	HIS	0	-0.052	0.030	29.147	0.000	0.000	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.792	-0.891	32.109	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	251	PHE	0	-0.006	0.003	34.499	0.002	0.002	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.023	-0.008	33.434	0.001	0.001	0.000	0.000	0.000	0.000
228	A	253	LEU	0	-0.016	-0.004	31.764	0.002	0.002	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.059	-0.024	35.060	0.003	0.003	0.000	0.000	0.000	0.000
230	A	255	VAL	0	-0.031	-0.019	38.541	0.002	0.002	0.000	0.000	0.000	0.000
231	A	256	ALA	0	0.016	0.009	35.966	0.001	0.001	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.949	0.965	34.683	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	258	LYS	1	0.823	0.928	38.812	0.008	0.008	0.000	0.000	0.000	0.000
234	A	259	TYR	0	-0.089	-0.071	41.169	0.001	0.001	0.000	0.000	0.000	0.000
235	A	260	MET	0	-0.059	-0.016	34.190	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.801	-0.879	35.113	0.001	0.001	0.000	0.000	0.000	0.000
237	A	262	VAL	0	0.002	-0.023	32.643	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	263	ALA	0	-0.008	0.012	31.245	0.003	0.003	0.000	0.000	0.000	0.000

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