FMO DATABASE

FMODB ID: VQNJ1

Calculation Name: 1PXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PXZ

Chain ID: A

ChEMBL ID:

UniProt ID: P81294

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	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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5475065.74842
FMO2-HF: Nuclear repulsion	5340744.953576
FMO2-HF: Total energy	-134320.794844
FMO2-MP2: Total energy	-134707.153886

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:1:ASP)

Summations of interaction energy for fragment #1(A:1: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.
1.509	11.51	5.035	-6.033	-9.002	0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.946 / q_NPA : -0.990

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	3	PRO	0	0.012	-0.003	3.641	9.106	11.316	0.002	-1.094	-1.118	0.003
4	A	4	ILE	0	0.011	0.033	5.418	-1.540	-1.540	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.844	-0.914	1.987	48.466	49.195	3.723	-2.097	-2.355	0.004
6	A	6	SER	0	-0.025	-0.009	2.774	-4.376	-0.955	0.951	-1.555	-2.817	0.013
7	A	7	CYS	0	-0.088	-0.033	3.389	-8.424	-8.437	0.140	0.256	-0.382	0.006
8	A	8	TRP	0	0.012	-0.024	6.594	-3.766	-3.766	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.838	0.923	3.188	-59.434	-57.382	0.119	-1.132	-1.039	0.010
10	A	10	GLY	0	0.003	0.024	5.469	1.451	1.632	-0.001	-0.003	-0.177	0.000
11	A	11	ASP	-1	-0.926	-0.969	6.430	25.736	25.736	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.050	-0.033	9.302	-4.449	-4.449	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.011	0.031	9.416	4.125	4.125	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.038	-0.001	9.064	-2.332	-2.332	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.921	-0.968	11.910	18.698	18.698	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.025	-0.012	15.023	-0.535	-0.535	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.022	-0.017	14.165	-1.688	-1.688	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.866	0.938	14.219	-16.621	-16.621	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.009	-0.010	14.720	0.839	0.839	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.970	1.002	10.045	-29.232	-29.232	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.032	-0.010	10.150	0.756	0.756	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.008	-0.024	12.373	0.353	0.353	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.937	-0.952	13.516	18.633	18.633	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.003	0.025	10.192	1.913	1.913	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.025	0.011	10.185	-0.470	-0.470	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.019	-0.009	12.775	-0.429	-0.429	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.035	-0.011	15.437	-0.409	-0.409	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.004	0.019	16.857	-0.779	-0.779	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.026	-0.008	15.563	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.003	-0.006	16.541	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.100	-0.054	17.228	-0.989	-0.989	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.004	-0.005	17.987	0.551	0.551	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.017	0.011	19.605	0.470	0.470	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.013	-0.013	20.518	-0.726	-0.726	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.948	0.962	18.978	-16.345	-16.345	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.065	-0.028	21.419	-0.488	-0.488	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.004	0.003	24.179	-0.569	-0.569	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.844	-0.905	25.062	11.106	11.106	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.010	-0.016	19.347	0.313	0.313	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.027	-0.025	24.442	-0.717	-0.717	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.003	-0.007	24.805	0.628	0.628	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.043	-0.011	25.498	-0.536	-0.536	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.020	-0.024	26.894	0.290	0.290	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.027	0.027	29.631	-0.159	-0.159	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.029	-0.005	29.082	0.244	0.244	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.972	-0.971	31.121	8.709	8.709	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.755	-0.876	32.931	9.617	9.617	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.032	-0.026	34.707	-0.271	-0.271	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.067	0.018	36.051	0.076	0.076	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.049	0.033	37.117	0.094	0.094	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.047	-0.019	39.203	0.013	0.013	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.009	0.018	34.676	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.041	0.017	36.284	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.039	0.014	34.354	0.322	0.322	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.054	0.038	31.402	-0.147	-0.147	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.019	-0.017	30.728	0.317	0.317	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.068	0.033	24.995	0.104	0.104	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.805	0.885	28.602	-9.280	-9.280	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.008	0.017	30.907	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.035	0.013	28.564	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.013	-0.010	26.906	0.139	0.139	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.004	-0.002	28.041	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.855	0.943	30.598	-9.529	-9.529	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.754	-0.896	30.759	9.732	9.732	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.790	0.903	30.225	-10.003	-10.003	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.041	0.024	25.708	0.168	0.168	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.062	-0.031	25.597	-0.225	-0.225	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.020	-0.024	15.688	0.185	0.185	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.017	-0.015	22.169	-0.223	-0.223	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.023	0.027	19.197	0.832	0.832	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.031	-0.010	20.791	-0.907	-0.907	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.026	-0.006	22.362	0.281	0.281	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.040	-0.027	24.192	-0.319	-0.319	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.073	0.050	21.794	0.646	0.646	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.057	-0.021	23.729	-0.676	-0.676	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.006	0.010	24.576	0.813	0.813	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.030	0.003	25.873	-0.440	-0.440	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.941	0.987	28.296	-8.764	-8.764	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.027	-0.005	28.118	-0.268	-0.268	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.875	0.923	32.031	-8.581	-8.581	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.014	0.013	34.247	-0.224	-0.224	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.045	0.024	31.498	0.268	0.268	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.020	0.001	26.903	-0.233	-0.233	0.000	0.000	0.000	0.000
84	A	85	TYR	0	0.010	0.007	28.656	0.284	0.284	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.029	-0.013	24.181	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.039	0.016	27.506	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.027	0.004	26.220	0.438	0.438	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.002	-0.004	24.290	-0.339	-0.339	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.785	0.898	23.546	-11.406	-11.406	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.013	0.006	17.354	0.223	0.223	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.028	0.004	19.427	-0.612	-0.612	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.697	-0.832	15.432	20.841	20.841	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.004	-0.012	16.649	-0.672	-0.672	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.801	0.898	10.724	-24.157	-24.157	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.028	-0.018	14.829	-0.832	-0.832	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.040	-0.012	16.718	-0.987	-0.987	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.889	-0.937	17.975	16.605	16.605	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.025	-0.018	19.376	-0.924	-0.924	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.869	0.930	20.339	-13.382	-13.382	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.017	0.015	22.801	-0.621	-0.621	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.130	0.043	24.763	0.274	0.274	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.142	-0.069	26.409	-0.326	-0.326	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.022	0.001	29.255	-0.353	-0.353	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.075	-0.036	31.013	-0.363	-0.363	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.004	0.018	30.497	0.238	0.238	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.069	-0.026	25.553	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.002	0.005	22.036	-0.271	-0.271	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.048	0.032	26.055	0.075	0.075	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.008	0.006	22.458	0.217	0.217	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.971	0.965	27.450	-8.951	-8.951	0.000	0.000	0.000	0.000
111	A	112	LYN	0	-0.019	0.011	30.431	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.005	0.023	26.486	-0.130	-0.130	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.009	-0.017	25.375	0.091	0.091	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.004	0.012	21.948	0.253	0.253	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.013	0.017	20.949	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.014	0.002	15.201	0.365	0.365	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.017	-0.011	16.980	-0.549	-0.549	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.003	-0.010	9.696	0.972	0.972	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.034	0.029	12.690	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.022	-0.007	14.121	-0.918	-0.918	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.016	0.008	16.900	0.238	0.238	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.047	-0.035	19.026	-0.681	-0.681	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.079	0.046	21.777	0.545	0.545	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.046	0.027	24.222	-0.245	-0.245	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.018	-0.007	28.625	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.037	0.020	32.251	0.049	0.049	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.049	-0.009	34.355	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.021	-0.018	36.093	-0.164	-0.164	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.015	-0.004	39.379	0.101	0.101	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.013	-0.004	41.051	-0.117	-0.117	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.894	-0.935	40.683	7.225	7.225	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.066	-0.053	34.982	0.140	0.140	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.036	-0.026	35.421	-0.113	-0.113	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.057	-0.006	34.196	0.335	0.335	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.045	-0.001	33.315	0.265	0.265	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.919	-0.954	34.454	8.636	8.636	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.034	-0.027	35.938	-0.348	-0.348	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.072	-0.015	35.288	-0.202	-0.202	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.018	0.018	38.486	-0.241	-0.241	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.078	-0.058	39.136	0.176	0.176	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.900	-0.947	39.172	7.691	7.691	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.016	0.015	40.466	0.130	0.130	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.019	-0.011	35.657	0.134	0.134	0.000	0.000	0.000	0.000
144	A	146	HIS	0	-0.014	-0.013	36.309	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.015	0.008	37.773	0.191	0.191	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.102	-0.077	33.102	0.209	0.209	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.824	-0.908	31.585	8.958	8.958	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.029	-0.020	30.747	0.154	0.154	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.824	-0.917	26.458	10.712	10.712	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.049	-0.057	22.517	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.026	-0.026	19.284	0.187	0.187	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.032	0.027	23.609	0.071	0.071	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.056	-0.032	21.073	0.167	0.167	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.962	0.977	26.271	-9.163	-9.163	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.026	-0.014	29.638	0.112	0.112	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.018	0.017	24.009	-0.049	-0.049	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.007	-0.001	24.727	0.118	0.118	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.041	-0.013	21.235	0.363	0.363	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.051	0.014	19.982	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	162	TRP	0	-0.050	-0.035	9.902	-0.340	-0.340	0.000	0.000	0.000	0.000
161	A	163	ILE	0	0.008	0.002	15.619	-0.142	-0.142	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.708	-0.849	9.367	29.250	29.250	0.000	0.000	0.000	0.000
163	A	165	HIS	1	0.790	0.870	5.506	-35.888	-35.888	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.021	-0.004	10.809	-0.845	-0.845	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.025	0.008	14.098	1.068	1.068	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.043	-0.016	16.078	-0.879	-0.879	0.000	0.000	0.000	0.000
167	A	169	SER	0	0.011	-0.006	19.141	0.057	0.057	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.914	-0.960	21.944	10.659	10.659	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.070	0.002	24.785	-0.097	-0.097	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.008	-0.006	27.271	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.851	-0.911	29.497	9.129	9.129	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.057	-0.041	26.479	0.192	0.192	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.060	-0.022	20.491	0.197	0.197	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.001	-0.013	17.862	0.315	0.315	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.856	-0.935	22.501	10.319	10.319	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.004	0.000	22.389	0.099	0.099	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.012	-0.006	25.584	-0.336	-0.336	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.026	0.014	29.129	0.174	0.174	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.048	0.023	30.611	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.064	-0.023	25.340	0.164	0.164	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.009	-0.011	24.350	0.221	0.221	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.009	0.025	21.621	0.013	0.013	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.003	0.000	18.822	0.294	0.294	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.009	-0.008	12.711	-0.481	-0.481	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.005	-0.006	14.818	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.033	-0.004	9.402	-0.601	-0.601	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.003	0.001	5.974	1.390	1.390	0.000	0.000	0.000	0.000
188	A	190	ASN	0	0.005	0.009	8.812	0.262	0.262	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.039	-0.014	12.252	0.861	0.861	0.000	0.000	0.000	0.000
190	A	192	PHE	0	-0.008	-0.004	14.043	-0.841	-0.841	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.018	-0.012	17.367	-0.147	-0.147	0.000	0.000	0.000	0.000
192	A	194	ASN	0	0.027	0.005	20.001	-0.256	-0.256	0.000	0.000	0.000	0.000
193	A	195	HIS	0	0.059	0.038	23.222	-0.148	-0.148	0.000	0.000	0.000	0.000
194	A	196	HIS	0	0.005	0.015	24.780	0.270	0.270	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.904	0.936	26.085	-9.455	-9.455	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.044	0.036	20.091	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	199	MET	0	0.011	0.013	17.558	0.166	0.166	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.042	-0.020	22.937	-0.209	-0.209	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.016	0.007	20.984	0.189	0.189	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.088	0.040	25.406	-0.161	-0.161	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.021	-0.016	29.071	-0.201	-0.201	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.875	-0.958	31.729	8.422	8.422	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-1.025	-1.016	34.703	8.092	8.092	0.000	0.000	0.000	0.000
204	A	206	THR	0	0.004	0.023	36.623	-0.122	-0.122	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.047	0.044	33.247	-0.159	-0.159	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.891	-0.963	34.513	8.265	8.265	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.856	-0.927	34.780	8.461	8.461	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.900	-0.968	30.092	10.090	10.090	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.876	0.943	29.822	-8.077	-8.077	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.090	-0.033	29.855	0.246	0.246	0.000	0.000	0.000	0.000
211	A	213	MET	0	-0.038	-0.015	24.918	0.396	0.396	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.898	0.952	22.759	-11.456	-11.456	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.015	0.007	18.985	0.227	0.227	0.000	0.000	0.000	0.000
214	A	216	THR	0	-0.005	-0.011	14.064	-0.393	-0.393	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.019	-0.010	15.099	0.272	0.272	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.038	0.016	10.740	-0.396	-0.396	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.032	0.015	6.930	1.279	1.279	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.039	-0.020	8.776	1.657	1.657	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.059	0.045	11.399	1.160	1.160	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.022	-0.030	12.889	-0.800	-0.800	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.004	0.014	16.628	-0.561	-0.561	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.089	0.016	16.803	0.781	0.781	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.049	-0.027	19.969	-0.321	-0.321	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.043	0.033	20.768	-0.164	-0.164	0.000	0.000	0.000	0.000
225	A	227	GLY	0	-0.015	-0.010	22.737	-0.165	-0.165	0.000	0.000	0.000	0.000
226	A	228	GLN	0	0.050	-0.011	25.170	-0.183	-0.183	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.880	0.951	24.613	-10.167	-10.167	0.000	0.000	0.000	0.000
228	A	230	MET	0	0.029	0.073	19.662	0.401	0.401	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.093	0.038	19.829	0.495	0.495	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.853	0.913	22.203	-10.083	-10.083	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.018	0.017	24.811	0.053	0.053	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.866	0.917	26.705	-9.608	-9.608	0.000	0.000	0.000	0.000
233	A	235	TYR	0	0.003	-0.006	29.341	0.189	0.189	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.011	0.012	27.615	-0.066	-0.066	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.060	-0.037	23.136	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.010	-0.014	19.797	0.307	0.307	0.000	0.000	0.000	0.000
237	A	239	HIS	0	-0.014	0.029	15.766	-0.069	-0.069	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.004	-0.006	16.725	0.651	0.651	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.056	0.038	13.422	-0.382	-0.382	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.022	-0.043	9.652	2.892	2.892	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.002	0.000	10.322	2.559	2.559	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.008	-0.014	11.188	-1.314	-1.314	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.047	-0.034	13.203	-0.140	-0.140	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.865	-0.933	16.850	15.940	15.940	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.056	-0.044	18.766	-0.297	-0.297	0.000	0.000	0.000	0.000
246	A	248	TRP	0	0.005	0.027	21.048	0.164	0.164	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.023	-0.021	24.135	-0.383	-0.383	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.092	-0.051	27.680	-0.424	-0.424	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.000	-0.017	26.395	-0.283	-0.283	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.029	0.028	21.562	0.131	0.131	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.025	0.016	20.234	0.152	0.152	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.018	-0.013	24.106	-0.448	-0.448	0.000	0.000	0.000	0.000
253	A	255	GLY	0	0.010	0.001	26.854	0.304	0.304	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.006	-0.004	29.394	-0.220	-0.220	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.034	0.021	32.083	0.205	0.205	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.042	-0.019	32.805	0.260	0.260	0.000	0.000	0.000	0.000
257	A	259	PRO	0	0.009	0.036	27.380	0.027	0.027	0.000	0.000	0.000	0.000
258	A	260	THR	0	0.024	0.006	25.748	-0.180	-0.180	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.019	-0.013	22.627	0.415	0.415	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.011	-0.008	21.091	-0.261	-0.261	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.011	-0.013	19.384	0.918	0.918	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.797	-0.905	16.297	16.184	16.184	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.046	0.029	14.390	1.062	1.062	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.021	-0.027	13.412	2.455	2.455	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.010	0.006	14.023	-0.909	-0.909	0.000	0.000	0.000	0.000
266	A	268	PHE	0	0.007	0.001	15.759	0.119	0.119	0.000	0.000	0.000	0.000
267	A	269	THR	0	0.029	0.022	17.984	-0.474	-0.474	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.010	0.001	20.525	-0.131	-0.131	0.000	0.000	0.000	0.000
269	A	271	PRO	0	0.034	0.025	24.187	0.040	0.040	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.036	0.020	26.478	0.021	0.021	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.916	-0.960	29.409	9.397	9.397	0.000	0.000	0.000	0.000
272	A	274	SER	0	0.028	0.008	31.105	0.231	0.231	0.000	0.000	0.000	0.000
273	A	275	TYR	0	-0.004	-0.008	32.779	0.143	0.143	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.879	0.950	28.870	-9.707	-9.707	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.804	0.904	27.789	-9.920	-9.920	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.851	-0.889	26.986	10.043	10.043	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.018	0.004	22.578	0.049	0.049	0.000	0.000	0.000	0.000
278	A	280	THR	0	-0.043	-0.042	25.249	0.215	0.215	0.000	0.000	0.000	0.000
279	A	281	LYS	1	0.962	0.978	27.348	-9.527	-9.527	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.855	0.927	30.052	-9.654	-9.654	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.096	-0.057	31.117	-0.250	-0.250	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.044	0.006	34.594	0.056	0.056	0.000	0.000	0.000	0.000
283	A	285	CYS	0	-0.108	-0.055	36.188	0.211	0.211	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.842	-0.919	38.676	7.361	7.361	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.014	-0.016	41.034	-0.191	-0.191	0.000	0.000	0.000	0.000
286	A	288	PRO	0	0.023	0.010	39.601	0.168	0.168	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.017	-0.006	39.505	0.201	0.201	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.066	0.038	40.392	0.084	0.084	0.000	0.000	0.000	0.000
289	A	292	ALA	0	-0.021	0.004	35.191	0.292	0.292	0.000	0.000	0.000	0.000
290	A	293	ASN	0	-0.007	-0.013	35.702	0.155	0.155	0.000	0.000	0.000	0.000
291	A	294	TRP	0	-0.018	0.012	31.576	0.208	0.208	0.000	0.000	0.000	0.000
292	A	295	VAL	0	0.029	0.026	27.854	0.066	0.066	0.000	0.000	0.000	0.000
293	A	296	TRP	0	-0.079	-0.035	26.773	0.361	0.361	0.000	0.000	0.000	0.000
294	A	297	ARG	1	1.005	0.993	24.040	-12.047	-12.047	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.016	-0.025	21.827	0.333	0.333	0.000	0.000	0.000	0.000
296	A	299	THR	0	0.015	0.002	20.030	-0.516	-0.516	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.812	0.888	15.045	-16.886	-16.886	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.685	-0.780	17.162	15.919	15.919	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.029	-0.011	16.548	-0.399	-0.399	0.000	0.000	0.000	0.000
300	A	303	PHE	0	-0.016	-0.010	18.463	0.090	0.090	0.000	0.000	0.000	0.000
301	A	304	ILE	0	0.044	0.013	17.243	-0.395	-0.395	0.000	0.000	0.000	0.000
302	A	305	ASN	0	-0.037	-0.030	21.706	-0.461	-0.461	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.013	0.002	24.923	-0.331	-0.331	0.000	0.000	0.000	0.000
304	A	307	ALA	0	-0.012	0.004	23.062	-0.283	-0.283	0.000	0.000	0.000	0.000
305	A	308	TYR	0	0.001	0.003	25.151	0.017	0.017	0.000	0.000	0.000	0.000
306	A	309	PHE	0	0.031	0.019	22.830	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	310	VAL	0	-0.004	0.010	26.119	-0.147	-0.147	0.000	0.000	0.000	0.000
308	A	311	SER	0	0.059	0.021	27.054	0.190	0.190	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.071	-0.047	29.137	-0.306	-0.306	0.000	0.000	0.000	0.000
310	A	313	GLY	0	0.045	0.037	30.368	0.285	0.285	0.000	0.000	0.000	0.000
311	A	314	LYN	0	0.021	0.011	31.666	0.079	0.079	0.000	0.000	0.000	0.000
312	A	315	THR	0	-0.046	-0.039	26.762	0.345	0.345	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.957	-0.978	26.890	10.104	10.104	0.000	0.000	0.000	0.000
314	A	317	GLU	-1	-0.934	-0.966	23.066	12.520	12.520	0.000	0.000	0.000	0.000
315	A	318	THR	0	-0.093	-0.056	19.140	-0.639	-0.639	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.029	-0.006	21.986	0.675	0.675	0.000	0.000	0.000	0.000
317	A	320	ILE	0	-0.005	-0.009	19.438	-0.539	-0.539	0.000	0.000	0.000	0.000
318	A	321	TYR	0	-0.014	-0.003	16.350	0.072	0.072	0.000	0.000	0.000	0.000
319	A	322	ASN	0	0.046	0.024	20.760	0.226	0.226	0.000	0.000	0.000	0.000
320	A	323	SER	0	-0.002	-0.036	19.746	0.443	0.443	0.000	0.000	0.000	0.000
321	A	324	ASN	0	-0.027	-0.012	18.220	1.132	1.132	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.872	-0.918	16.643	15.120	15.120	0.000	0.000	0.000	0.000
323	A	326	ALA	0	0.002	0.008	15.385	0.991	0.991	0.000	0.000	0.000	0.000
324	A	327	PHE	0	-0.003	-0.007	10.660	1.231	1.231	0.000	0.000	0.000	0.000
325	A	328	LYS	1	0.924	0.968	10.300	-26.335	-26.335	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.040	0.035	10.840	1.802	1.802	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.908	-0.961	8.816	25.317	25.317	0.000	0.000	0.000	0.000
328	A	331	ASN	0	-0.028	-0.013	12.023	-1.056	-1.056	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.114	0.052	12.670	1.266	1.266	0.000	0.000	0.000	0.000
330	A	333	ASN	0	-0.065	-0.046	13.396	1.221	1.221	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.017	0.007	8.865	0.491	0.491	0.000	0.000	0.000	0.000
332	A	335	ALA	0	0.011	0.014	8.324	2.635	2.635	0.000	0.000	0.000	0.000
333	A	336	PRO	0	0.012	0.004	8.586	1.635	1.635	0.000	0.000	0.000	0.000
334	A	337	GLN	0	0.000	-0.005	5.679	-0.771	-0.771	0.000	0.000	0.000	0.000
335	A	338	LEU	0	-0.051	-0.013	4.121	4.499	4.762	0.000	-0.081	-0.183	0.000
336	A	339	THR	0	-0.040	-0.023	4.997	1.529	1.547	-0.001	-0.005	-0.012	0.000
337	A	340	LYS	1	0.936	0.987	3.264	-54.453	-54.000	0.010	-0.083	-0.380	0.000
338	A	341	ASN	0	-0.043	-0.029	2.720	-7.244	-6.557	0.092	-0.239	-0.539	0.001
339	A	342	ALA	0	-0.011	0.001	6.107	-0.279	-0.279	0.000	0.000	0.000	0.000
340	A	343	GLY	0	-0.003	-0.001	8.721	-1.173	-1.173	0.000	0.000	0.000	0.000
341	A	344	VAL	0	-0.057	-0.022	10.159	1.946	1.946	0.000	0.000	0.000	0.000
342	A	345	VAL	0	0.008	0.009	8.288	1.730	1.730	0.000	0.000	0.000	0.000
343	A	346	THR	0	-0.037	-0.020	9.422	0.663	0.663	0.000	0.000	0.000	0.000

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