FMO DATABASE

FMODB ID: 5JV2Z

Calculation Name: 1Y9U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y9U

Chain ID: A

ChEMBL ID:

UniProt ID: Q7VXW9

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4567001.440408
FMO2-HF: Nuclear repulsion	4448202.16465
FMO2-HF: Total energy	-118799.275757
FMO2-MP2: Total energy	-119151.67533

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
-78.264	-72.517	0.311	-3.111	-2.946	0.021

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.949

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	8	VAL	0	0.018	0.007	3.862	-1.215	1.320	-0.026	-1.567	-0.941	0.005
4	A	9	SER	0	-0.005	0.004	7.450	-1.614	-1.614	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.013	0.005	10.332	-1.287	-1.287	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.029	-0.045	13.309	-0.468	-0.468	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.001	-0.003	16.452	-0.595	-0.595	0.000	0.000	0.000	0.000
8	A	13	THR	0	0.024	0.026	19.562	-0.166	-0.166	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.808	0.888	22.158	-12.433	-12.433	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.821	-0.930	22.016	12.059	12.059	0.000	0.000	0.000	0.000
11	A	16	PRO	0	0.052	0.032	19.183	0.098	0.098	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.909	0.943	19.388	-13.897	-13.897	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.017	0.003	22.455	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	19	ILE	0	0.018	0.003	17.693	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.034	-0.015	13.853	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.060	0.032	16.543	0.750	0.750	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.002	0.006	16.505	0.259	0.259	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.003	0.009	13.096	0.702	0.702	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.829	-0.908	12.025	19.325	19.325	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.054	-0.019	12.914	0.738	0.738	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.052	0.021	7.688	0.577	0.577	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.024	0.023	8.056	1.526	1.526	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.801	0.893	8.302	-16.295	-16.295	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.874	-0.930	10.585	18.791	18.791	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.059	-0.049	7.203	0.716	0.716	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.005	0.010	5.512	2.639	2.639	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.082	-0.019	3.270	3.652	4.386	0.031	-0.277	-0.489	0.001
28	A	33	LYS	1	0.870	0.909	4.146	-44.650	-44.037	0.000	-0.219	-0.394	0.001
29	A	34	VAL	0	0.004	-0.004	6.117	1.143	1.143	0.000	0.000	0.000	0.000
30	A	35	ASN	0	-0.035	-0.021	6.793	-1.452	-1.452	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.031	-0.043	10.305	-0.467	-0.467	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.032	-0.008	13.439	-0.632	-0.632	0.000	0.000	0.000	0.000
33	A	38	PHE	0	0.001	-0.005	16.132	-0.382	-0.382	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.068	-0.039	19.171	-0.334	-0.334	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.885	0.942	21.913	-12.739	-12.739	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.814	-0.890	25.398	10.036	10.036	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.000	-0.007	25.640	0.319	0.319	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.017	-0.017	19.433	0.268	0.268	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.008	0.011	22.320	0.510	0.510	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.772	-0.888	23.970	11.183	11.183	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.834	0.917	16.815	-15.534	-15.534	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.028	0.005	18.267	0.367	0.367	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.818	0.901	20.389	-10.801	-10.801	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.052	-0.017	23.227	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.768	-0.833	16.580	17.190	17.190	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.024	0.022	18.992	0.410	0.410	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.869	-0.948	18.303	16.102	16.102	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.809	0.890	14.970	-17.090	-17.090	0.000	0.000	0.000	0.000
49	A	54	SER	0	0.005	-0.004	14.508	0.912	0.912	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.010	-0.006	10.517	0.848	0.848	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.019	0.009	10.705	1.666	1.666	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.713	-0.853	8.596	30.345	30.345	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.052	-0.028	11.919	-1.003	-1.003	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.001	0.015	14.730	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	60	MET	0	0.012	0.002	18.023	-0.559	-0.559	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.020	-0.011	20.250	-0.321	-0.321	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.023	-0.032	23.996	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.764	-0.815	27.506	9.039	9.039	0.000	0.000	0.000	0.000
59	A	64	ILE	0	0.007	-0.002	29.171	0.285	0.285	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.006	0.001	30.199	0.102	0.102	0.000	0.000	0.000	0.000
61	A	66	ASN	0	0.031	0.004	27.394	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.035	-0.011	23.867	0.348	0.348	0.000	0.000	0.000	0.000
63	A	68	ILE	0	-0.018	-0.008	26.153	0.251	0.251	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.838	-0.926	28.517	9.787	9.787	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.046	-0.018	22.249	0.190	0.190	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.046	-0.014	24.425	0.341	0.341	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.058	-0.042	25.842	0.042	0.042	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.028	-0.016	27.166	-0.199	-0.199	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.002	0.004	24.961	0.073	0.073	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.002	-0.001	20.795	0.444	0.444	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.038	-0.016	19.489	0.712	0.712	0.000	0.000	0.000	0.000
72	A	77	GLN	0	0.004	0.007	14.909	-0.569	-0.569	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.828	0.910	19.493	-11.316	-11.316	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.050	-0.019	16.320	1.096	1.096	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.028	0.006	19.070	-0.613	-0.613	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.009	-0.033	17.780	0.305	0.305	0.000	0.000	0.000	0.000
77	A	82	GLN	0	0.042	0.019	19.864	-0.111	-0.111	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.009	-0.004	17.557	-0.798	-0.798	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.010	0.006	17.453	-0.323	-0.323	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.832	-0.906	21.275	11.300	11.300	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.096	-0.051	23.877	-0.561	-0.561	0.000	0.000	0.000	0.000
82	A	87	VAL	0	-0.034	-0.003	22.608	-0.320	-0.320	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.010	0.009	23.421	-0.287	-0.287	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.032	0.016	26.190	-0.107	-0.107	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.047	0.014	29.510	0.127	0.127	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.065	-0.026	30.879	0.220	0.220	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.001	-0.017	29.017	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.810	0.888	25.744	-10.728	-10.728	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.007	0.020	26.122	-0.443	-0.443	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.022	0.000	26.836	0.140	0.140	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.826	-0.913	25.155	11.462	11.462	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.085	0.037	21.974	0.468	0.468	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.077	-0.052	21.468	0.466	0.466	0.000	0.000	0.000	0.000
94	A	99	TRP	0	0.039	0.013	22.315	0.250	0.250	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.011	-0.015	20.920	-0.205	-0.205	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.003	0.004	23.251	0.254	0.254	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.032	-0.012	19.422	0.316	0.316	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.005	-0.004	23.644	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.005	0.001	26.848	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.848	0.910	29.338	-9.861	-9.861	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.776	-0.867	33.037	8.212	8.212	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.755	0.859	36.520	-7.665	-7.665	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.020	-0.013	39.589	-0.125	-0.125	0.000	0.000	0.000	0.000
104	A	109	LEU	0	0.013	0.008	42.469	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	110	TYR	0	-0.041	-0.040	40.044	0.057	0.057	0.000	0.000	0.000	0.000
106	A	111	VAL	0	0.010	-0.006	46.295	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.711	-0.853	49.314	5.846	5.846	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.808	0.888	50.164	-5.770	-5.770	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.811	-0.883	51.320	5.684	5.684	0.000	0.000	0.000	0.000
110	A	115	LEU	0	0.000	0.006	53.961	-0.111	-0.111	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.877	0.937	54.289	-5.342	-5.342	0.000	0.000	0.000	0.000
112	A	117	LEU	0	0.008	-0.007	52.031	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.892	-0.941	51.159	5.904	5.904	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.015	-0.002	49.160	0.103	0.103	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.015	0.003	48.241	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.840	0.910	48.166	-5.932	-5.932	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.008	-0.009	41.731	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.033	0.017	48.087	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.775	-0.886	51.552	5.861	5.861	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.022	-0.008	49.172	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.011	-0.005	52.806	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.826	-0.887	55.243	5.194	5.194	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.021	-0.002	58.103	0.030	0.030	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.848	0.932	57.399	-5.448	-5.448	0.000	0.000	0.000	0.000
125	A	130	TRP	0	-0.029	-0.026	55.166	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.903	0.948	57.567	-5.086	-5.086	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.025	-0.003	58.568	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.825	0.906	56.599	-5.310	-5.310	0.000	0.000	0.000	0.000
129	A	134	VAL	0	-0.001	0.009	51.217	0.106	0.106	0.000	0.000	0.000	0.000
130	A	135	CYS	0	-0.047	-0.015	49.586	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.013	-0.006	46.024	0.107	0.107	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.870	0.946	38.289	-7.805	-7.805	0.000	0.000	0.000	0.000
133	A	138	SER	0	-0.006	-0.031	44.110	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.051	0.016	44.231	0.164	0.164	0.000	0.000	0.000	0.000
135	A	140	GLN	0	0.020	-0.004	43.471	0.252	0.252	0.000	0.000	0.000	0.000
136	A	141	HIS	0	-0.020	0.011	36.819	0.130	0.130	0.000	0.000	0.000	0.000
137	A	142	PRO	0	0.055	0.018	35.781	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	143	TYR	0	0.009	-0.003	33.813	0.136	0.136	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.003	0.003	38.320	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	145	THR	0	0.072	0.031	39.907	0.000	0.000	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.004	0.002	37.035	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	147	LEU	0	0.002	0.008	38.949	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.004	0.001	41.679	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.014	0.011	40.119	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	150	ALA	0	0.003	0.001	39.967	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	151	MET	0	-0.029	-0.004	41.779	-0.122	-0.122	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.036	-0.015	44.610	-0.135	-0.135	0.000	0.000	0.000	0.000
148	A	153	ALA	0	-0.012	-0.013	41.951	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	154	HIS	1	0.736	0.870	41.496	-7.277	-7.277	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.813	-0.929	45.876	6.418	6.418	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.037	0.039	48.363	-0.156	-0.156	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.014	-0.013	49.759	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.920	-0.953	50.678	5.469	5.469	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.028	0.013	51.912	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	160	THR	0	0.019	-0.011	47.501	0.028	0.028	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.741	-0.847	50.539	5.775	5.775	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.953	0.973	52.941	-5.385	-5.385	0.000	0.000	0.000	0.000
158	A	163	TRP	0	-0.020	-0.016	46.949	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.007	0.000	48.040	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.809	0.883	52.041	-5.646	-5.646	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.019	0.019	55.716	-0.077	-0.077	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.009	-0.011	50.300	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.833	0.917	53.673	-5.713	-5.713	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.041	-0.018	54.612	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	170	ASN	0	-0.018	-0.031	55.683	-0.200	-0.200	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.051	-0.012	51.596	0.015	0.015	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.010	0.016	54.919	-0.104	-0.104	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.772	0.871	47.850	-6.409	-6.409	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.834	0.913	49.052	-6.275	-6.275	0.000	0.000	0.000	0.000
170	A	175	ALA	0	0.060	0.044	48.325	0.078	0.078	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.042	-0.020	47.042	0.047	0.047	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.062	0.049	44.930	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.025	-0.047	41.548	0.179	0.179	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.732	-0.849	39.254	7.675	7.675	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.985	0.988	36.151	-8.272	-8.272	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.792	-0.890	42.543	6.863	6.863	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.016	0.012	45.298	-0.161	-0.161	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.008	0.006	44.775	-0.116	-0.116	0.000	0.000	0.000	0.000
179	A	184	ARG	1	0.798	0.885	46.670	-6.562	-6.562	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.742	-0.849	48.459	6.098	6.098	0.000	0.000	0.000	0.000
181	A	186	ILE	0	-0.020	0.000	48.621	-0.113	-0.113	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.051	-0.018	49.664	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.031	-0.018	52.105	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.015	-0.006	54.540	-0.108	-0.108	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.057	-0.023	53.833	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	192	ASP	-1	-0.771	-0.864	54.069	5.497	5.497	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.012	-0.017	50.677	0.096	0.096	0.000	0.000	0.000	0.000
188	A	194	GLY	0	0.064	0.016	48.536	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	195	LEU	0	-0.051	-0.007	44.545	0.085	0.085	0.000	0.000	0.000	0.000
190	A	196	ALA	0	0.004	0.000	41.654	0.031	0.031	0.000	0.000	0.000	0.000
191	A	197	ASN	0	-0.009	-0.003	35.422	-0.141	-0.141	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.036	0.031	37.006	-0.071	-0.071	0.000	0.000	0.000	0.000
193	A	199	TYR	0	0.061	0.028	33.148	-0.054	-0.054	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.051	-0.024	35.098	0.171	0.171	0.000	0.000	0.000	0.000
195	A	201	VAL	0	0.037	0.015	37.269	-0.085	-0.085	0.000	0.000	0.000	0.000
196	A	202	GLY	0	0.031	0.026	35.702	-0.087	-0.087	0.000	0.000	0.000	0.000
197	A	203	HIS	0	-0.049	-0.034	32.074	-0.169	-0.169	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.081	-0.033	36.318	-0.116	-0.116	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.862	0.905	39.940	-7.006	-7.006	0.000	0.000	0.000	0.000
200	A	206	ASN	0	-0.054	-0.026	35.604	-0.172	-0.172	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.032	0.011	38.026	0.071	0.071	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.888	-0.942	39.361	7.529	7.529	0.000	0.000	0.000	0.000
203	A	209	PRO	0	-0.002	-0.010	41.661	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.048	0.022	45.508	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	211	THR	0	-0.030	-0.013	41.103	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	212	ASP	-1	-0.761	-0.884	44.505	6.332	6.332	0.000	0.000	0.000	0.000
207	A	213	ALA	0	0.009	0.002	41.160	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.825	0.912	42.074	-7.124	-7.124	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.850	0.919	43.932	-6.284	-6.284	0.000	0.000	0.000	0.000
210	A	216	TRP	0	-0.061	-0.055	43.806	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	217	GLY	0	0.034	0.016	43.647	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.848	-0.904	44.472	6.756	6.756	0.000	0.000	0.000	0.000
213	A	219	ALA	0	-0.034	0.000	47.124	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.015	0.003	44.145	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	221	LYS	1	0.790	0.882	45.656	-5.952	-5.952	0.000	0.000	0.000	0.000
216	A	222	VAL	0	-0.006	-0.004	40.957	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.014	0.014	44.311	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	224	ARG	1	0.867	0.907	36.368	-7.935	-7.935	0.000	0.000	0.000	0.000
219	A	225	PRO	0	-0.053	0.002	43.307	-0.104	-0.104	0.000	0.000	0.000	0.000
220	A	226	THR	0	0.000	0.013	43.640	0.155	0.155	0.000	0.000	0.000	0.000
221	A	227	PHE	0	0.017	-0.001	41.426	-0.116	-0.116	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.012	-0.013	46.199	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	THR	0	-0.027	0.004	45.435	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.017	0.013	47.263	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.926	0.968	48.628	-6.105	-6.105	0.000	0.000	0.000	0.000
226	A	232	ASP	-1	-0.891	-0.941	45.234	6.524	6.524	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.019	0.017	44.179	0.205	0.205	0.000	0.000	0.000	0.000
228	A	234	GLY	0	0.006	-0.020	41.217	0.002	0.002	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.028	-0.025	39.370	-0.071	-0.071	0.000	0.000	0.000	0.000
230	A	236	HIS	0	-0.020	-0.012	37.977	0.189	0.189	0.000	0.000	0.000	0.000
231	A	237	VAL	0	0.014	-0.004	33.586	0.031	0.031	0.000	0.000	0.000	0.000
232	A	238	ASN	0	-0.004	0.007	32.650	0.272	0.272	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.013	-0.011	27.563	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	240	SER	0	-0.059	-0.020	25.364	0.127	0.127	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.071	0.016	23.177	-0.165	-0.165	0.000	0.000	0.000	0.000
236	A	242	ALA	0	0.002	0.002	18.585	0.239	0.239	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.041	0.026	19.368	-0.526	-0.526	0.000	0.000	0.000	0.000
238	A	244	VAL	0	0.002	0.011	13.871	0.661	0.661	0.000	0.000	0.000	0.000
239	A	245	ALA	0	0.042	0.013	14.616	-1.097	-1.097	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.023	-0.019	15.725	0.868	0.868	0.000	0.000	0.000	0.000
241	A	247	HIS	0	0.012	0.009	15.341	0.406	0.406	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.076	-0.020	11.540	0.989	0.989	0.000	0.000	0.000	0.000
243	A	249	PRO	0	0.024	0.032	8.325	0.393	0.393	0.000	0.000	0.000	0.000
244	A	250	ASN	0	-0.034	-0.023	4.530	7.488	7.584	-0.001	-0.008	-0.086	0.000
245	A	251	LYS	1	0.870	0.923	7.063	-18.917	-18.917	0.000	0.000	0.000	0.000
246	A	252	ALA	0	-0.004	-0.010	7.836	-1.494	-1.494	0.000	0.000	0.000	0.000
247	A	253	ASN	0	-0.001	-0.014	2.938	-10.978	-9.209	0.307	-1.040	-1.036	0.014
248	A	254	ALA	0	0.006	0.001	7.449	-2.275	-2.275	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.013	-0.001	10.761	-1.803	-1.803	0.000	0.000	0.000	0.000
250	A	256	LYS	1	0.929	0.972	5.913	-37.602	-37.602	0.000	0.000	0.000	0.000
251	A	257	LEU	0	0.009	0.017	10.213	-1.476	-1.476	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.012	-0.012	11.748	-1.473	-1.473	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.786	-0.864	14.262	16.947	16.947	0.000	0.000	0.000	0.000
254	A	260	TYR	0	-0.047	-0.032	12.980	-1.175	-1.175	0.000	0.000	0.000	0.000
255	A	261	LEU	0	-0.010	0.007	14.938	-1.080	-1.080	0.000	0.000	0.000	0.000
256	A	262	VAL	0	0.003	0.011	17.436	-0.987	-0.987	0.000	0.000	0.000	0.000
257	A	263	SER	0	-0.007	-0.018	17.356	-0.717	-0.717	0.000	0.000	0.000	0.000
258	A	264	GLU	-1	-0.790	-0.892	19.416	10.995	10.995	0.000	0.000	0.000	0.000
259	A	265	PRO	0	0.018	0.015	19.064	-0.371	-0.371	0.000	0.000	0.000	0.000
260	A	266	ALA	0	0.025	0.026	17.418	-0.291	-0.291	0.000	0.000	0.000	0.000
261	A	267	GLN	0	-0.011	-0.026	19.479	-0.881	-0.881	0.000	0.000	0.000	0.000
262	A	268	THR	0	-0.026	-0.028	22.674	-0.571	-0.571	0.000	0.000	0.000	0.000
263	A	269	LEU	0	-0.019	-0.009	19.997	-0.375	-0.375	0.000	0.000	0.000	0.000
264	A	270	TYR	0	-0.006	-0.024	20.992	-0.069	-0.069	0.000	0.000	0.000	0.000
265	A	271	ALA	0	-0.030	-0.005	23.145	-0.272	-0.272	0.000	0.000	0.000	0.000
266	A	272	GLN	0	-0.055	-0.048	26.529	-0.391	-0.391	0.000	0.000	0.000	0.000
267	A	273	ALA	0	-0.003	0.007	24.392	-0.332	-0.332	0.000	0.000	0.000	0.000
268	A	274	ASN	0	-0.083	-0.049	26.531	-0.277	-0.277	0.000	0.000	0.000	0.000
269	A	275	TYR	0	0.012	0.004	29.299	-0.311	-0.311	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.784	-0.817	27.615	10.448	10.448	0.000	0.000	0.000	0.000
271	A	277	TYR	0	0.048	0.012	30.450	-0.106	-0.106	0.000	0.000	0.000	0.000
272	A	278	PRO	0	0.023	0.018	26.787	0.241	0.241	0.000	0.000	0.000	0.000
273	A	279	VAL	0	-0.050	-0.026	24.593	-0.363	-0.363	0.000	0.000	0.000	0.000
274	A	280	ARG	1	0.811	0.899	22.425	-12.230	-12.230	0.000	0.000	0.000	0.000
275	A	281	ALA	0	-0.006	-0.011	26.555	-0.208	-0.208	0.000	0.000	0.000	0.000
276	A	282	GLY	0	0.021	0.005	28.308	0.235	0.235	0.000	0.000	0.000	0.000
277	A	283	VAL	0	-0.027	0.004	25.408	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.904	0.953	28.216	-9.292	-9.292	0.000	0.000	0.000	0.000
279	A	285	LEU	0	0.027	0.017	29.473	0.205	0.205	0.000	0.000	0.000	0.000
280	A	286	ASP	-1	-0.692	-0.853	31.777	8.691	8.691	0.000	0.000	0.000	0.000
281	A	287	ALA	0	-0.016	-0.006	32.987	-0.168	-0.168	0.000	0.000	0.000	0.000
282	A	288	VAL	0	0.002	0.017	36.550	-0.223	-0.223	0.000	0.000	0.000	0.000
283	A	289	VAL	0	-0.003	0.005	33.059	-0.161	-0.161	0.000	0.000	0.000	0.000
284	A	290	ALA	0	-0.038	-0.018	36.105	-0.074	-0.074	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.078	-0.052	37.520	-0.221	-0.221	0.000	0.000	0.000	0.000
286	A	292	PHE	0	-0.010	-0.018	37.009	-0.155	-0.155	0.000	0.000	0.000	0.000
287	A	293	GLY	0	0.041	0.037	41.046	-0.115	-0.115	0.000	0.000	0.000	0.000
288	A	294	PRO	0	-0.017	-0.017	39.306	0.205	0.205	0.000	0.000	0.000	0.000
289	A	295	LEU	0	-0.002	0.000	34.427	-0.137	-0.137	0.000	0.000	0.000	0.000
290	A	296	LYS	1	0.886	0.955	37.513	-7.161	-7.161	0.000	0.000	0.000	0.000
291	A	297	VAL	0	0.020	0.000	34.153	-0.108	-0.108	0.000	0.000	0.000	0.000
292	A	298	ASP	-1	-0.819	-0.891	37.461	7.532	7.532	0.000	0.000	0.000	0.000
293	A	299	THR	0	0.007	-0.005	37.044	0.197	0.197	0.000	0.000	0.000	0.000
294	A	300	LEU	0	-0.018	-0.002	37.712	0.078	0.078	0.000	0.000	0.000	0.000
295	A	301	PRO	0	0.023	0.009	34.721	0.231	0.231	0.000	0.000	0.000	0.000
296	A	302	VAL	0	0.030	0.023	31.230	-0.124	-0.124	0.000	0.000	0.000	0.000
297	A	303	ALA	0	0.029	0.017	32.520	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.779	-0.892	34.034	7.689	7.689	0.000	0.000	0.000	0.000
299	A	305	ILE	0	-0.048	-0.013	35.299	-0.198	-0.198	0.000	0.000	0.000	0.000
300	A	306	ALA	0	0.013	-0.002	33.671	-0.103	-0.103	0.000	0.000	0.000	0.000
301	A	307	LYS	1	0.788	0.903	35.796	-7.809	-7.809	0.000	0.000	0.000	0.000
302	A	308	TYR	0	0.016	0.003	38.281	-0.183	-0.183	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.736	0.835	34.475	-8.811	-8.811	0.000	0.000	0.000	0.000
304	A	310	LYS	1	0.848	0.905	39.916	-7.178	-7.178	0.000	0.000	0.000	0.000
305	A	311	GLN	0	0.060	0.028	41.760	-0.045	-0.045	0.000	0.000	0.000	0.000
306	A	312	ALA	0	0.005	-0.012	42.614	-0.172	-0.172	0.000	0.000	0.000	0.000
307	A	313	SER	0	-0.019	-0.022	42.546	-0.132	-0.132	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.757	-0.867	44.606	6.709	6.709	0.000	0.000	0.000	0.000
309	A	315	LEU	0	-0.044	-0.018	47.588	-0.181	-0.181	0.000	0.000	0.000	0.000
310	A	316	VAL	0	-0.021	-0.018	45.864	-0.155	-0.155	0.000	0.000	0.000	0.000
311	A	317	ASP	-1	-0.854	-0.921	48.601	6.361	6.361	0.000	0.000	0.000	0.000
312	A	318	LYS	1	0.832	0.917	50.237	-5.916	-5.916	0.000	0.000	0.000	0.000
313	A	319	VAL	0	-0.052	-0.023	51.650	-0.162	-0.162	0.000	0.000	0.000	0.000
314	A	320	GLY	0	0.037	0.023	52.715	-0.110	-0.110	0.000	0.000	0.000	0.000
315	A	321	PHE	0	-0.034	-0.008	48.666	-0.068	-0.068	0.000	0.000	0.000	0.000
316	A	322	ASP	-1	-0.746	-0.859	48.134	6.582	6.582	0.000	0.000	0.000	0.000
317	A	323	ASN	0	-0.009	0.002	51.221	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)