FMO DATABASE

FMODB ID: G5RZ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5482087.336119
FMO2-HF: Nuclear repulsion	5347763.785208
FMO2-HF: Total energy	-134323.550911
FMO2-MP2: Total energy	-134709.726225

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.
-60.47	-56.846	29.031	-15.322	-17.335	0.11

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 : -0.819 / q_NPA : -0.908

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	0.000	0.009	3.619	8.033	11.310	0.023	-1.789	-1.511	0.006
4	A	4	ILE	0	-0.003	0.037	5.787	-2.272	-2.272	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.735	-0.845	2.613	55.189	56.873	2.015	-1.519	-2.180	0.014
6	A	6	SER	0	-0.029	-0.040	2.728	-12.282	-10.198	0.954	-1.008	-2.031	0.010
7	A	7	CYS	0	-0.063	-0.015	3.745	-9.419	-9.068	0.047	-0.194	-0.205	0.002
8	A	8	TRP	0	0.046	-0.001	6.693	-4.730	-4.730	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.827	0.916	3.728	-62.803	-62.222	0.008	-0.219	-0.370	0.001
10	A	10	GLY	0	-0.010	0.006	6.479	-0.119	-0.119	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.892	-0.945	7.135	25.395	25.395	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.045	-0.023	10.017	-4.293	-4.293	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.028	-0.015	10.189	3.073	3.073	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.060	0.015	9.508	-2.458	-2.458	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.866	-0.921	12.523	19.816	19.816	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.061	-0.041	15.590	-1.574	-1.574	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.023	-0.015	14.922	-1.291	-1.291	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.869	0.939	14.527	-17.208	-17.208	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.003	0.006	14.802	1.060	1.060	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.885	0.967	10.810	-27.558	-27.558	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.020	-0.004	10.483	0.930	0.930	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.007	-0.015	12.267	0.486	0.486	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.853	-0.904	13.727	17.600	17.600	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.013	0.036	10.154	2.213	2.213	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.001	-0.007	10.421	-0.652	-0.652	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.021	0.013	13.175	-0.325	-0.325	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.022	-0.020	15.783	-0.195	-0.195	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.010	0.030	17.146	-0.781	-0.781	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.044	-0.038	15.732	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.004	-0.001	16.709	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.086	-0.059	17.625	-1.066	-1.066	0.000	0.000	0.000	0.000
32	A	33	MET	0	0.025	0.019	18.428	0.593	0.593	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.016	0.004	19.894	0.564	0.564	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.001	-0.007	20.828	-0.796	-0.796	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.778	0.865	17.139	-17.909	-17.909	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.021	-0.018	21.412	-0.488	-0.488	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.010	0.006	24.327	-0.629	-0.629	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.838	-0.908	25.076	11.292	11.292	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.004	-0.006	19.609	0.327	0.327	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.035	-0.029	24.484	-0.740	-0.740	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.002	-0.004	24.895	0.609	0.609	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.036	-0.011	25.545	-0.553	-0.553	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.017	-0.025	26.854	0.283	0.283	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.015	-0.028	29.673	-0.169	-0.169	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.024	0.002	28.404	0.247	0.247	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.921	-0.927	30.547	9.030	9.030	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.781	-0.882	32.450	9.841	9.841	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.019	0.017	34.268	-0.300	-0.300	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.036	0.011	35.937	0.090	0.090	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.058	0.038	37.000	0.091	0.091	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.035	-0.014	39.381	0.026	0.026	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.033	0.005	34.423	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.056	0.026	36.055	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.023	0.007	34.020	0.326	0.326	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.048	0.035	31.430	-0.213	-0.213	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.007	-0.010	30.569	0.373	0.373	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.064	0.032	24.751	0.140	0.140	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.798	0.856	28.456	-9.521	-9.521	0.000	0.000	0.000	0.000
59	A	60	TYR	0	0.011	0.031	30.744	0.032	0.032	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.041	0.026	28.508	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.011	-0.009	26.792	0.108	0.108	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.012	-0.007	27.875	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.792	0.881	30.635	-9.766	-9.766	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.753	-0.851	30.790	9.792	9.792	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.803	0.899	30.522	-10.134	-10.134	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.050	0.028	26.182	0.201	0.201	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.057	-0.025	25.906	-0.248	-0.248	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.020	-0.027	15.819	0.275	0.275	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.015	-0.002	22.488	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.004	0.012	19.313	0.917	0.917	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.046	0.001	20.684	-0.892	-0.892	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.024	0.005	22.504	0.390	0.390	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.077	-0.036	23.752	-0.403	-0.403	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.065	0.038	21.261	0.660	0.660	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.046	-0.005	23.185	-0.744	-0.744	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.031	0.022	24.373	0.864	0.864	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.019	0.006	25.662	-0.506	-0.506	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.808	0.914	27.869	-9.346	-9.346	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.028	-0.001	27.521	-0.317	-0.317	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.851	0.900	31.489	-9.046	-9.046	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.001	0.010	33.931	-0.205	-0.205	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.035	0.027	31.136	0.287	0.287	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.014	0.017	26.544	-0.240	-0.240	0.000	0.000	0.000	0.000
84	A	85	TYR	0	0.020	0.007	28.011	0.341	0.341	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.055	-0.018	24.184	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.056	0.024	27.478	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.025	0.003	26.754	0.447	0.447	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.036	-0.029	24.701	-0.397	-0.397	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.784	0.889	23.657	-11.622	-11.622	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.016	0.011	17.533	0.365	0.365	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.017	0.008	19.318	-0.685	-0.685	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.715	-0.825	15.169	21.950	21.950	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.015	0.005	16.543	-0.677	-0.677	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.796	0.880	10.887	-25.306	-25.306	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.003	-0.011	14.508	-1.077	-1.077	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.040	-0.005	16.519	-1.087	-1.087	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.813	-0.889	18.108	16.936	16.936	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.033	-0.020	19.094	-1.085	-1.085	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.788	0.876	20.030	-14.344	-14.344	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.011	0.005	22.070	-0.772	-0.772	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.122	0.039	24.329	0.240	0.240	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.129	-0.075	26.141	-0.309	-0.309	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.056	0.023	28.700	-0.424	-0.424	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.003	-0.007	30.343	-0.460	-0.460	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.004	0.029	29.834	0.283	0.283	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.068	-0.024	24.913	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.001	0.010	21.474	-0.291	-0.291	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.037	0.020	25.516	0.043	0.043	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.012	-0.003	21.781	0.169	0.169	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.843	0.887	27.360	-8.948	-8.948	0.000	0.000	0.000	0.000
111	A	112	LYN	0	-0.008	0.027	30.546	-0.170	-0.170	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.019	0.011	26.681	-0.114	-0.114	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.007	-0.028	25.421	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	115	HIS	0	-0.005	0.016	22.363	0.306	0.306	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.001	0.013	21.352	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.007	0.002	15.425	0.445	0.445	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.014	-0.009	16.994	-0.586	-0.586	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.014	-0.008	9.793	1.004	1.004	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.004	0.010	12.307	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.018	0.001	13.659	-0.960	-0.960	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.003	-0.006	16.488	0.502	0.502	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.047	-0.030	18.557	-0.793	-0.793	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.071	0.035	20.928	0.638	0.638	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.049	0.029	23.532	-0.295	-0.295	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.045	-0.026	27.776	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.036	0.020	31.417	0.047	0.047	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.050	-0.011	33.936	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.006	-0.006	35.566	-0.167	-0.167	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.012	0.001	38.443	0.162	0.162	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.014	-0.010	40.427	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.898	-0.944	40.053	7.425	7.425	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.063	-0.047	34.696	0.128	0.128	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.037	-0.022	35.447	-0.120	-0.120	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.057	-0.015	33.683	0.331	0.331	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.010	-0.054	32.993	0.291	0.291	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.843	-0.904	34.484	8.938	8.938	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.037	-0.030	36.376	-0.309	-0.309	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.066	-0.013	34.706	-0.214	-0.214	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.015	0.020	38.353	-0.254	-0.254	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.065	-0.051	38.636	0.212	0.212	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.771	-0.864	38.038	8.100	8.100	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.017	0.010	40.172	0.135	0.135	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.041	-0.013	35.383	0.079	0.079	0.000	0.000	0.000	0.000
144	A	146	HIS	0	-0.001	-0.019	35.831	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.010	0.006	37.321	0.195	0.195	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.063	-0.027	32.383	0.170	0.170	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.839	-0.922	31.335	9.105	9.105	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.024	-0.032	30.051	0.162	0.162	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.850	-0.911	25.523	11.381	11.381	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.018	-0.041	21.790	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.030	-0.030	18.815	0.180	0.180	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.006	-0.004	23.157	0.124	0.124	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.056	-0.026	20.982	0.200	0.200	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.930	0.937	26.207	-9.343	-9.343	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.044	-0.015	29.529	-0.359	-0.359	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.008	0.007	24.206	-0.079	-0.079	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.043	0.017	24.596	0.191	0.191	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.041	-0.006	21.533	0.240	0.240	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.055	0.024	20.250	-0.130	-0.130	0.000	0.000	0.000	0.000
160	A	162	TRP	0	-0.036	-0.031	10.234	-0.329	-0.329	0.000	0.000	0.000	0.000
161	A	163	ILE	0	0.006	0.004	15.247	-0.211	-0.211	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.709	-0.837	9.233	31.474	31.474	0.000	0.000	0.000	0.000
163	A	165	HIS	1	0.795	0.866	5.540	-40.705	-40.705	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.014	-0.006	10.363	-1.075	-1.075	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.014	0.006	13.513	1.182	1.182	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.048	-0.020	15.491	-1.004	-1.004	0.000	0.000	0.000	0.000
167	A	169	SER	0	0.047	0.010	18.424	0.256	0.256	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.944	-0.969	21.394	11.082	11.082	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.062	0.008	24.243	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.014	-0.039	26.859	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.832	-0.880	28.728	9.455	9.455	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.018	-0.007	25.585	0.133	0.133	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.069	-0.038	19.697	0.193	0.193	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.016	-0.003	17.255	0.404	0.404	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.809	-0.891	21.825	10.680	10.680	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.009	0.004	21.897	0.048	0.048	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.002	-0.009	25.267	-0.382	-0.382	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.030	0.033	28.851	0.172	0.172	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.075	0.032	30.603	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.089	-0.043	25.409	0.160	0.160	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.024	-0.038	24.448	0.295	0.295	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.004	0.021	21.917	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.013	-0.014	18.744	0.250	0.250	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.008	-0.022	12.897	-0.485	-0.485	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.001	0.003	14.284	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.039	0.004	8.916	-0.618	-0.618	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.012	-0.004	5.163	3.028	3.071	-0.001	-0.001	-0.041	0.000
188	A	190	ASN	0	0.005	0.006	8.014	0.100	0.100	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.030	-0.010	11.276	1.078	1.078	0.000	0.000	0.000	0.000
190	A	192	PHE	0	0.001	0.000	13.245	-0.987	-0.987	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.007	-0.008	16.762	-0.157	-0.157	0.000	0.000	0.000	0.000
192	A	194	ASN	0	0.014	0.002	19.153	-0.423	-0.423	0.000	0.000	0.000	0.000
193	A	195	HIS	0	0.047	0.030	22.279	-0.170	-0.170	0.000	0.000	0.000	0.000
194	A	196	HIS	0	0.044	0.023	23.847	0.257	0.257	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.917	0.958	25.703	-9.827	-9.827	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.026	0.025	19.002	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	199	MET	0	0.038	0.020	16.581	0.139	0.139	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.098	-0.043	22.005	-0.249	-0.249	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.004	-0.004	20.533	0.237	0.237	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.092	0.043	24.996	-0.178	-0.178	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.043	-0.037	28.718	-0.347	-0.347	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.810	-0.885	30.957	8.420	8.420	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.791	-0.857	34.047	8.938	8.938	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.081	-0.042	36.048	-0.207	-0.207	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.009	-0.026	33.265	-0.155	-0.155	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.814	-0.914	34.363	8.384	8.384	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.856	-0.897	34.500	8.934	8.934	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.787	-0.906	30.033	10.233	10.233	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.785	0.876	29.612	-8.047	-8.047	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.067	-0.027	30.072	0.308	0.308	0.000	0.000	0.000	0.000
211	A	213	MET	0	-0.029	0.004	24.704	0.431	0.431	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.897	0.956	22.781	-11.390	-11.390	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.017	0.011	18.620	0.277	0.277	0.000	0.000	0.000	0.000
214	A	216	THR	0	0.006	0.014	13.931	-0.180	-0.180	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.011	0.005	14.489	0.496	0.496	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.033	0.020	10.577	-0.483	-0.483	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.005	-0.003	6.081	1.787	1.787	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.035	-0.024	7.727	2.203	2.203	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.024	0.021	10.476	1.205	1.205	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.032	-0.034	12.088	-0.799	-0.799	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.032	0.024	15.829	-0.730	-0.730	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.090	0.018	16.268	0.807	0.807	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.064	-0.040	19.278	-0.157	-0.157	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.041	0.039	19.647	-0.239	-0.239	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.004	-0.009	21.709	-0.103	-0.103	0.000	0.000	0.000	0.000
226	A	228	GLN	0	-0.016	-0.034	24.416	-0.442	-0.442	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.875	0.959	23.917	-10.680	-10.680	0.000	0.000	0.000	0.000
228	A	230	MET	0	0.026	0.055	18.995	0.538	0.538	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.090	0.046	19.184	0.528	0.528	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.800	0.878	21.561	-10.287	-10.287	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.033	0.009	24.436	0.142	0.142	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.754	0.834	26.311	-9.759	-9.759	0.000	0.000	0.000	0.000
233	A	235	TYR	0	0.010	0.001	28.769	0.238	0.238	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.001	0.018	27.649	-0.157	-0.157	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.064	-0.029	23.024	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.020	-0.017	19.629	0.349	0.349	0.000	0.000	0.000	0.000
237	A	239	HIS	0	0.000	0.002	15.550	0.069	0.069	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.003	-0.010	15.970	0.558	0.558	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.065	0.040	12.823	-0.411	-0.411	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.045	-0.038	8.661	2.573	2.573	0.000	0.000	0.000	0.000
241	A	243	ASN	0	0.012	0.001	9.164	2.842	2.842	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.001	-0.014	10.357	-1.707	-1.707	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.033	-0.024	12.224	0.171	0.171	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.840	-0.916	15.822	17.301	17.301	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.055	-0.044	17.877	-0.337	-0.337	0.000	0.000	0.000	0.000
246	A	248	TRP	0	0.011	0.034	19.801	0.169	0.169	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.053	-0.041	23.244	-0.460	-0.460	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.064	-0.035	26.719	-0.467	-0.467	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.003	-0.012	25.493	-0.384	-0.384	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.021	0.028	20.403	0.176	0.176	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.028	0.016	18.887	0.089	0.089	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.026	-0.011	23.080	-0.468	-0.468	0.000	0.000	0.000	0.000
253	A	255	GLY	0	-0.002	-0.001	26.244	0.305	0.305	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.040	-0.039	28.977	-0.129	-0.129	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.037	0.014	31.877	0.172	0.172	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.014	-0.008	32.128	0.288	0.288	0.000	0.000	0.000	0.000
257	A	259	PRO	0	0.009	0.043	26.855	0.012	0.012	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.002	-0.008	25.648	-0.178	-0.178	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.019	-0.014	22.295	0.444	0.444	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.004	0.000	20.899	-0.297	-0.297	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.017	-0.015	18.415	0.902	0.902	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.793	-0.866	16.023	15.750	15.750	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.017	0.013	13.604	1.165	1.165	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.032	-0.025	12.357	2.477	2.477	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.047	-0.016	12.510	-1.053	-1.053	0.000	0.000	0.000	0.000
266	A	268	PHE	0	0.021	0.000	14.396	0.197	0.197	0.000	0.000	0.000	0.000
267	A	269	THR	0	0.004	0.000	16.822	-0.649	-0.649	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.027	0.023	19.373	-0.124	-0.124	0.000	0.000	0.000	0.000
269	A	271	PRO	0	0.024	0.027	23.003	0.037	0.037	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.010	0.011	25.514	0.014	0.014	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.853	-0.928	28.368	9.852	9.852	0.000	0.000	0.000	0.000
272	A	274	SER	0	0.020	0.002	30.038	0.222	0.222	0.000	0.000	0.000	0.000
273	A	275	TYR	0	0.003	-0.012	31.433	0.167	0.167	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.844	0.931	27.630	-10.048	-10.048	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.792	0.901	26.668	-10.178	-10.178	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.820	-0.853	25.856	10.229	10.229	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.004	-0.001	20.948	0.102	0.102	0.000	0.000	0.000	0.000
278	A	280	THR	0	-0.041	-0.045	23.796	0.229	0.229	0.000	0.000	0.000	0.000
279	A	281	LYS	1	0.926	0.965	26.083	-9.646	-9.646	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.855	0.920	28.818	-9.857	-9.857	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.066	-0.055	30.951	-0.176	-0.176	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.043	0.007	34.051	0.068	0.068	0.000	0.000	0.000	0.000
283	A	285	CYS	0	-0.046	-0.026	34.983	0.175	0.175	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.838	-0.917	38.048	7.676	7.676	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.003	-0.006	40.537	-0.197	-0.197	0.000	0.000	0.000	0.000
286	A	288	PRO	0	0.023	0.003	38.445	0.177	0.177	0.000	0.000	0.000	0.000
287	A	289	SER	0	0.005	-0.004	38.397	0.121	0.121	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.005	0.016	39.565	0.020	0.020	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.005	0.015	34.165	0.279	0.279	0.000	0.000	0.000	0.000
290	A	293	ASN	0	-0.058	-0.036	34.491	0.115	0.115	0.000	0.000	0.000	0.000
291	A	294	TRP	0	-0.016	0.017	31.229	0.200	0.200	0.000	0.000	0.000	0.000
292	A	295	VAL	0	0.019	0.029	27.450	0.087	0.087	0.000	0.000	0.000	0.000
293	A	296	TRP	0	-0.053	-0.019	26.110	0.387	0.387	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.836	0.893	23.797	-11.729	-11.729	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.002	-0.012	20.623	0.340	0.340	0.000	0.000	0.000	0.000
296	A	299	THR	0	-0.004	-0.019	19.330	-0.576	-0.576	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.794	0.862	14.544	-16.628	-16.628	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.700	-0.793	16.180	16.180	16.180	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.035	-0.006	15.421	-0.481	-0.481	0.000	0.000	0.000	0.000
300	A	303	PHE	0	-0.003	-0.001	17.394	0.284	0.284	0.000	0.000	0.000	0.000
301	A	304	ILE	0	0.044	0.017	16.116	-0.397	-0.397	0.000	0.000	0.000	0.000
302	A	305	ASN	0	-0.029	-0.033	20.611	-0.558	-0.558	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.015	0.010	23.934	-0.382	-0.382	0.000	0.000	0.000	0.000
304	A	307	ALA	0	-0.004	0.008	21.748	-0.296	-0.296	0.000	0.000	0.000	0.000
305	A	308	TYR	0	-0.057	-0.040	23.833	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	309	PHE	0	0.046	0.015	21.917	0.103	0.103	0.000	0.000	0.000	0.000
307	A	310	VAL	0	-0.009	0.018	25.069	-0.137	-0.137	0.000	0.000	0.000	0.000
308	A	311	SER	0	0.045	0.010	26.153	0.213	0.213	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.053	-0.036	27.951	-0.309	-0.309	0.000	0.000	0.000	0.000
310	A	313	GLY	0	0.039	0.035	29.509	0.293	0.293	0.000	0.000	0.000	0.000
311	A	314	LYN	0	0.004	0.003	30.707	0.013	0.013	0.000	0.000	0.000	0.000
312	A	315	THR	0	-0.011	-0.025	26.274	0.287	0.287	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.849	-0.907	26.457	10.432	10.432	0.000	0.000	0.000	0.000
314	A	317	GLU	-1	-0.946	-0.964	23.438	12.391	12.391	0.000	0.000	0.000	0.000
315	A	318	THR	0	-0.048	-0.057	18.704	-0.617	-0.617	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.030	-0.008	21.471	0.682	0.682	0.000	0.000	0.000	0.000
317	A	320	ILE	0	-0.010	-0.008	19.370	-0.565	-0.565	0.000	0.000	0.000	0.000
318	A	321	TYR	0	-0.002	-0.006	16.880	0.243	0.243	0.000	0.000	0.000	0.000
319	A	322	ASN	0	0.017	0.000	21.333	-0.301	-0.301	0.000	0.000	0.000	0.000
320	A	323	SER	0	0.018	-0.016	20.032	0.657	0.657	0.000	0.000	0.000	0.000
321	A	324	ASN	0	-0.039	-0.014	18.599	0.848	0.848	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.825	-0.875	17.180	14.766	14.766	0.000	0.000	0.000	0.000
323	A	326	ALA	0	-0.006	-0.003	15.876	1.041	1.041	0.000	0.000	0.000	0.000
324	A	327	PHE	0	0.005	0.004	10.832	1.084	1.084	0.000	0.000	0.000	0.000
325	A	328	LYS	1	0.801	0.885	9.847	-25.309	-25.309	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.049	0.032	11.001	1.830	1.830	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.788	-0.873	8.249	23.898	23.898	0.000	0.000	0.000	0.000
328	A	331	ASN	0	-0.002	-0.012	11.569	-0.900	-0.900	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.089	0.031	11.674	1.285	1.285	0.000	0.000	0.000	0.000
330	A	333	ASN	0	-0.062	-0.050	12.265	1.310	1.310	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.011	0.016	8.122	0.530	0.530	0.000	0.000	0.000	0.000
332	A	335	ALA	0	0.023	0.018	7.389	2.740	2.740	0.000	0.000	0.000	0.000
333	A	336	PRO	0	0.001	0.011	7.391	2.238	2.238	0.000	0.000	0.000	0.000
334	A	337	GLN	0	0.007	0.004	5.055	3.458	3.458	0.000	0.000	0.000	0.000
335	A	338	LEU	0	-0.060	-0.021	3.135	5.537	6.779	0.115	-0.588	-0.769	-0.004
336	A	339	THR	0	-0.023	-0.028	3.866	3.506	3.871	0.004	-0.107	-0.261	-0.001
337	A	340	LYS	1	0.852	0.926	2.004	-102.346	-105.031	11.119	-3.957	-4.477	0.046
338	A	341	ASN	0	-0.097	-0.060	1.866	-16.020	-19.324	14.748	-5.930	-5.515	0.036
339	A	342	ALA	0	-0.006	-0.005	4.840	-1.366	-1.380	-0.001	-0.010	0.025	0.000
340	A	343	GLY	0	-0.017	-0.004	8.023	-1.303	-1.303	0.000	0.000	0.000	0.000
341	A	344	VAL	0	-0.026	-0.008	9.767	2.509	2.509	0.000	0.000	0.000	0.000
342	A	345	VAL	0	-0.026	-0.013	8.262	2.154	2.154	0.000	0.000	0.000	0.000
343	A	346	THR	0	-0.034	-0.007	9.617	-1.506	-1.506	0.000	0.000	0.000	0.000

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