FMO DATABASE

FMODB ID: 1NY8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5476520.948547
FMO2-HF: Nuclear repulsion	5342198.246181
FMO2-HF: Total energy	-134322.702365
FMO2-MP2: Total energy	-134708.998025

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.
-9.049	2.511	7.517	-7.111	-11.968	0.068

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 : -0.905 / q_NPA : -0.983

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	0.013	0.012	3.343	12.122	14.828	0.151	-1.388	-1.468	0.005
4	A	4	ILE	0	0.011	0.044	5.939	-1.841	-1.841	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.786	-0.884	2.435	50.932	52.788	2.796	-2.119	-2.534	0.021
6	A	6	SER	0	-0.016	-0.022	2.750	-7.001	-4.116	1.933	-1.537	-3.281	0.015
7	A	7	CYS	0	-0.084	-0.026	3.280	-10.092	-10.493	0.223	0.624	-0.447	0.007
8	A	8	TRP	0	0.014	-0.023	6.328	-5.258	-5.258	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.805	0.902	2.822	-64.915	-62.231	0.376	-1.485	-1.575	0.017
10	A	10	GLY	0	0.000	0.022	5.383	0.588	0.737	-0.001	-0.003	-0.145	0.000
11	A	11	ASP	-1	-0.934	-0.974	6.591	25.684	25.684	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.027	-0.027	9.324	-4.344	-4.344	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.005	0.022	9.407	3.841	3.841	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.061	0.007	8.972	-2.509	-2.509	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.920	-0.961	11.772	18.992	18.992	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.022	-0.015	14.891	-1.279	-1.279	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.027	-0.020	14.138	-1.393	-1.393	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.872	0.941	14.036	-16.934	-16.934	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.014	-0.003	14.471	0.925	0.925	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.934	0.995	10.294	-29.082	-29.082	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.022	-0.004	10.186	0.799	0.799	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.004	-0.016	12.088	0.414	0.414	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.867	-0.901	13.471	18.382	18.382	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.008	0.027	10.169	2.184	2.184	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.031	0.012	10.360	-0.591	-0.591	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.008	-0.004	13.087	-0.442	-0.442	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.004	-0.019	15.842	-0.338	-0.338	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.010	0.018	17.188	-0.824	-0.824	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.038	-0.020	15.829	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.005	-0.007	16.816	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.090	-0.055	17.571	-1.001	-1.001	0.000	0.000	0.000	0.000
32	A	33	MET	0	0.007	0.003	18.194	0.568	0.568	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.013	0.006	19.845	0.481	0.481	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.011	-0.011	20.765	-0.764	-0.764	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.809	0.873	17.275	-18.045	-18.045	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.056	-0.027	21.244	-0.499	-0.499	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.006	0.001	23.902	-0.591	-0.591	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.848	-0.905	24.810	11.241	11.241	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.005	-0.014	19.052	0.324	0.324	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.019	-0.019	24.184	-0.733	-0.733	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.008	-0.011	24.549	0.635	0.635	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.054	-0.021	25.200	-0.544	-0.544	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.002	-0.012	26.670	0.272	0.272	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.002	-0.003	29.413	-0.157	-0.157	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.022	0.002	28.856	0.276	0.276	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.945	-0.952	31.032	8.839	8.839	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.745	-0.863	32.726	9.707	9.707	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.004	0.003	34.507	-0.288	-0.288	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.060	0.015	35.923	0.058	0.058	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.054	0.036	36.985	0.097	0.097	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.040	-0.017	39.085	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.026	0.013	34.519	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.063	0.024	36.104	-0.162	-0.162	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.018	0.006	34.067	0.320	0.320	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.053	0.040	31.155	-0.161	-0.161	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.018	-0.017	30.477	0.321	0.321	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.069	0.032	24.758	0.102	0.102	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.784	0.851	28.481	-9.400	-9.400	0.000	0.000	0.000	0.000
59	A	60	TYR	0	0.005	0.025	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.034	0.020	28.441	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.007	-0.013	26.901	0.148	0.148	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.001	-0.007	28.048	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.795	0.892	30.609	-9.665	-9.665	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.735	-0.860	30.889	9.805	9.805	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.784	0.895	30.083	-10.133	-10.133	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.042	0.024	25.765	0.167	0.167	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.053	-0.024	25.534	-0.226	-0.226	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.008	-0.019	15.352	0.294	0.294	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.018	-0.014	22.000	-0.239	-0.239	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.017	0.022	19.044	0.878	0.878	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.042	-0.003	20.591	-0.913	-0.913	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.031	0.015	22.164	0.324	0.324	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.087	-0.047	24.003	-0.370	-0.370	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.068	0.043	21.676	0.575	0.575	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.052	-0.013	23.700	-0.666	-0.666	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.010	0.014	24.581	0.835	0.835	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.019	-0.002	25.961	-0.456	-0.456	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.923	0.976	28.077	-8.961	-8.961	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.031	-0.004	27.829	-0.272	-0.272	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.845	0.892	31.778	-8.791	-8.791	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.006	0.017	34.050	-0.216	-0.216	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.048	0.030	31.340	0.281	0.281	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.023	0.010	26.909	-0.242	-0.242	0.000	0.000	0.000	0.000
84	A	85	TYR	0	0.024	0.008	28.575	0.287	0.287	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.036	-0.014	24.141	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.047	0.017	27.527	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.033	0.006	26.401	0.455	0.455	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.011	-0.005	24.500	-0.460	-0.460	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.787	0.901	23.735	-11.583	-11.583	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.002	-0.002	17.312	0.264	0.264	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.019	0.011	19.482	-0.644	-0.644	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.703	-0.830	15.127	21.418	21.418	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.003	-0.012	16.499	-0.728	-0.728	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.796	0.882	10.533	-24.757	-24.757	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.013	-0.006	14.608	-0.922	-0.922	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.044	-0.015	16.558	-1.037	-1.037	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.816	-0.894	17.894	16.659	16.659	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.012	-0.005	19.398	-0.964	-0.964	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.782	0.878	20.241	-13.861	-13.861	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.015	0.015	22.595	-0.662	-0.662	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.134	0.045	24.480	0.276	0.276	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.134	-0.068	26.241	-0.299	-0.299	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.024	-0.001	29.061	-0.370	-0.370	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.064	-0.029	30.699	-0.366	-0.366	0.000	0.000	0.000	0.000
105	A	106	PRO	0	-0.010	0.013	30.191	0.251	0.251	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.059	-0.021	25.349	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.005	0.005	21.895	-0.281	-0.281	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.045	0.029	25.923	0.085	0.085	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.011	0.005	22.183	0.210	0.210	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.867	0.913	27.485	-8.925	-8.925	0.000	0.000	0.000	0.000
111	A	112	LYN	0	-0.024	0.019	30.542	-0.174	-0.174	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.015	0.013	26.720	-0.133	-0.133	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.010	-0.023	25.602	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.005	0.013	22.222	0.326	0.326	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.000	0.012	21.272	-0.089	-0.089	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.019	0.003	15.343	0.425	0.425	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.011	-0.005	17.047	-0.589	-0.589	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.010	-0.016	9.571	0.921	0.921	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.029	0.027	12.396	-0.201	-0.201	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.032	-0.007	13.882	-0.987	-0.987	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.019	0.010	16.678	0.452	0.452	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.049	-0.037	18.823	-0.732	-0.732	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.078	0.044	21.419	0.612	0.612	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.054	0.031	23.926	-0.254	-0.254	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.055	-0.022	28.294	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.044	0.021	31.931	0.039	0.039	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.028	0.002	34.169	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.020	-0.022	35.857	-0.164	-0.164	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.014	0.002	39.189	0.102	0.102	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.023	-0.002	40.932	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.899	-0.940	40.570	7.317	7.317	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.059	-0.048	34.892	0.144	0.144	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.036	-0.028	35.656	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.067	-0.008	34.236	0.337	0.337	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.012	-0.044	33.296	0.285	0.285	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.864	-0.908	34.528	8.833	8.833	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.014	-0.027	36.053	-0.331	-0.331	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.093	-0.021	35.143	-0.226	-0.226	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.023	0.016	38.555	-0.248	-0.248	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.081	-0.059	39.161	0.176	0.176	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.795	-0.885	38.606	7.965	7.965	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.013	0.012	40.416	0.133	0.133	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.023	-0.009	35.538	0.125	0.125	0.000	0.000	0.000	0.000
144	A	146	HIS	0	-0.025	-0.027	36.163	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.022	0.002	37.641	0.187	0.187	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.074	-0.041	32.902	0.175	0.175	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.839	-0.923	31.674	9.037	9.037	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.007	-0.010	30.482	0.159	0.159	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.849	-0.929	26.284	10.975	10.975	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.051	-0.062	22.362	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.027	-0.026	19.118	0.211	0.211	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.014	0.019	23.472	0.073	0.073	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.055	-0.024	21.289	0.228	0.228	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.941	0.946	26.297	-9.288	-9.288	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.036	-0.033	29.704	-0.205	-0.205	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.023	0.019	24.182	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.044	0.018	24.970	0.215	0.215	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.065	-0.023	21.541	0.341	0.341	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.063	0.024	20.189	-0.152	-0.152	0.000	0.000	0.000	0.000
160	A	162	TRP	0	-0.039	-0.030	10.120	-0.278	-0.278	0.000	0.000	0.000	0.000
161	A	163	ILE	0	0.011	0.005	15.538	-0.164	-0.164	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.702	-0.841	9.484	30.738	30.738	0.000	0.000	0.000	0.000
163	A	165	HIS	1	0.802	0.873	5.365	-38.159	-38.159	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.038	-0.022	10.578	-1.085	-1.085	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.036	0.017	13.747	1.100	1.100	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.048	-0.019	15.781	-0.914	-0.914	0.000	0.000	0.000	0.000
167	A	169	SER	0	0.049	0.011	18.765	0.264	0.264	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.945	-0.970	21.601	10.787	10.787	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.075	-0.010	24.361	-0.103	-0.103	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.007	-0.021	26.902	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.865	-0.906	29.183	9.256	9.256	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.026	-0.014	26.218	0.174	0.174	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.059	-0.020	20.149	0.183	0.183	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.005	-0.013	17.748	0.342	0.342	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.804	-0.903	22.356	10.568	10.568	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.004	0.003	22.294	0.109	0.109	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.008	-0.005	25.601	-0.374	-0.374	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.039	0.021	29.178	0.184	0.184	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.066	0.034	30.792	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.082	-0.029	25.531	0.167	0.167	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.018	-0.001	24.597	0.219	0.219	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.002	0.015	21.948	0.013	0.013	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.004	-0.005	18.779	0.306	0.306	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.002	-0.010	13.003	-0.515	-0.515	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.007	-0.001	14.866	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.046	-0.002	9.496	-0.563	-0.563	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.009	0.001	5.906	1.949	1.949	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.005	0.002	8.630	0.172	0.172	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.035	-0.007	11.913	0.830	0.830	0.000	0.000	0.000	0.000
190	A	192	PHE	0	0.005	-0.001	13.631	-0.851	-0.851	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.016	-0.010	17.158	-0.140	-0.140	0.000	0.000	0.000	0.000
192	A	194	ASN	0	0.027	0.011	19.688	-0.378	-0.378	0.000	0.000	0.000	0.000
193	A	195	HIS	0	0.064	0.041	22.814	-0.135	-0.135	0.000	0.000	0.000	0.000
194	A	196	HIS	0	-0.004	0.009	24.381	0.279	0.279	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.919	0.946	25.752	-9.449	-9.449	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.034	0.031	19.737	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	199	MET	0	0.015	0.012	17.326	0.164	0.164	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.079	-0.029	22.778	-0.215	-0.215	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.017	0.008	20.910	0.211	0.211	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.084	0.037	25.414	-0.167	-0.167	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.050	-0.048	29.106	-0.272	-0.272	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.820	-0.893	31.707	8.348	8.348	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.832	-0.900	34.736	8.808	8.808	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.069	-0.043	36.643	-0.185	-0.185	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.016	-0.014	33.438	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.841	-0.904	34.628	8.395	8.395	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.793	-0.891	34.654	8.652	8.652	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.881	-0.955	30.174	10.295	10.295	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.811	0.888	30.006	-8.087	-8.087	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.098	-0.033	30.164	0.282	0.282	0.000	0.000	0.000	0.000
211	A	213	MET	0	-0.024	-0.005	25.142	0.443	0.443	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.901	0.954	23.047	-11.597	-11.597	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.023	0.005	19.126	0.255	0.255	0.000	0.000	0.000	0.000
214	A	216	THR	0	-0.008	0.017	14.278	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.017	0.010	15.155	0.273	0.273	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.039	0.018	11.028	-0.400	-0.400	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.037	0.016	6.837	1.545	1.545	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.061	-0.035	8.549	1.629	1.629	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.055	0.042	11.248	1.225	1.225	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.025	-0.033	12.650	-0.791	-0.791	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.013	0.021	16.400	-0.604	-0.604	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.073	0.005	16.770	0.781	0.781	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.046	-0.034	20.014	-0.194	-0.194	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.045	0.040	20.379	-0.174	-0.174	0.000	0.000	0.000	0.000
225	A	227	GLY	0	-0.014	-0.013	22.479	-0.181	-0.181	0.000	0.000	0.000	0.000
226	A	228	GLN	0	0.040	-0.009	24.866	-0.312	-0.312	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.883	0.949	24.343	-10.315	-10.315	0.000	0.000	0.000	0.000
228	A	230	MET	0	0.043	0.074	19.464	0.411	0.411	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.091	0.045	19.708	0.518	0.518	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.825	0.895	22.099	-10.195	-10.195	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.021	0.017	24.776	0.064	0.064	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.764	0.857	26.708	-9.599	-9.599	0.000	0.000	0.000	0.000
233	A	235	TYR	0	0.008	-0.004	29.434	0.196	0.196	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.013	0.015	27.795	-0.067	-0.067	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.059	-0.037	23.418	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.024	-0.021	19.965	0.338	0.338	0.000	0.000	0.000	0.000
237	A	239	HIS	0	-0.015	-0.004	16.109	0.031	0.031	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.011	-0.008	16.793	0.696	0.696	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.065	0.039	13.769	-0.384	-0.384	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.043	-0.047	9.612	2.689	2.689	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.018	-0.004	10.305	2.612	2.612	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.010	-0.026	11.235	-1.414	-1.414	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.044	-0.039	13.195	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.854	-0.921	16.849	16.325	16.325	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.059	-0.043	18.773	-0.292	-0.292	0.000	0.000	0.000	0.000
246	A	248	TRP	0	0.004	0.031	21.046	0.189	0.189	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.038	-0.035	24.151	-0.441	-0.441	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.072	-0.036	27.663	-0.421	-0.421	0.000	0.000	0.000	0.000
249	A	251	TYR	0	-0.011	-0.025	26.352	-0.410	-0.410	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.030	0.026	21.586	0.148	0.148	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.030	0.022	20.008	0.162	0.162	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.019	-0.018	23.977	-0.471	-0.471	0.000	0.000	0.000	0.000
253	A	255	GLY	0	0.008	-0.002	26.797	0.325	0.325	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.036	-0.015	29.352	-0.164	-0.164	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.060	0.027	32.116	0.209	0.209	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.030	-0.012	32.844	0.245	0.245	0.000	0.000	0.000	0.000
257	A	259	PRO	0	0.009	0.037	27.450	0.032	0.032	0.000	0.000	0.000	0.000
258	A	260	THR	0	0.016	-0.002	26.074	-0.180	-0.180	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.020	-0.013	22.740	0.433	0.433	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.000	0.000	21.498	-0.265	-0.265	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.011	-0.009	19.464	0.918	0.918	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.787	-0.875	16.602	16.134	16.134	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.045	0.031	14.314	1.122	1.122	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.029	-0.033	13.346	2.518	2.518	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.019	0.007	13.786	-0.908	-0.908	0.000	0.000	0.000	0.000
266	A	268	PHE	0	0.015	0.003	15.707	0.144	0.144	0.000	0.000	0.000	0.000
267	A	269	THR	0	0.025	0.016	17.948	-0.502	-0.502	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.011	0.000	20.494	-0.119	-0.119	0.000	0.000	0.000	0.000
269	A	271	PRO	0	0.031	0.033	24.161	0.025	0.025	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.040	0.018	26.467	0.016	0.016	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.867	-0.926	29.389	9.522	9.522	0.000	0.000	0.000	0.000
272	A	274	SER	0	0.038	0.007	31.083	0.238	0.238	0.000	0.000	0.000	0.000
273	A	275	TYR	0	-0.007	-0.004	32.750	0.136	0.136	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.849	0.923	28.849	-9.769	-9.769	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.789	0.893	27.752	-10.007	-10.007	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.821	-0.885	26.951	10.127	10.127	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.000	-0.002	22.391	0.061	0.061	0.000	0.000	0.000	0.000
278	A	280	THR	0	-0.029	-0.024	25.225	0.223	0.223	0.000	0.000	0.000	0.000
279	A	281	LYS	1	0.956	0.973	27.328	-9.595	-9.595	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.855	0.919	29.933	-9.806	-9.806	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.091	-0.054	31.265	-0.271	-0.271	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.043	0.007	34.504	0.051	0.051	0.000	0.000	0.000	0.000
283	A	285	CYS	0	-0.082	-0.042	36.308	0.208	0.208	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.864	-0.927	38.651	7.589	7.589	0.000	0.000	0.000	0.000
285	A	287	SER	0	0.008	-0.007	41.044	-0.197	-0.197	0.000	0.000	0.000	0.000
286	A	288	PRO	0	0.021	0.012	39.591	0.170	0.170	0.000	0.000	0.000	0.000
287	A	289	SER	0	0.013	0.004	39.543	0.106	0.106	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.020	0.014	40.469	0.082	0.082	0.000	0.000	0.000	0.000
289	A	292	ALA	0	-0.021	0.004	35.255	0.292	0.292	0.000	0.000	0.000	0.000
290	A	293	ASN	0	-0.044	-0.026	35.819	0.108	0.108	0.000	0.000	0.000	0.000
291	A	294	TRP	0	-0.006	0.014	31.738	0.226	0.226	0.000	0.000	0.000	0.000
292	A	295	VAL	0	0.022	0.026	28.167	0.058	0.058	0.000	0.000	0.000	0.000
293	A	296	TRP	0	-0.081	-0.038	26.876	0.370	0.370	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.870	0.911	24.627	-11.913	-11.913	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.008	-0.023	21.779	0.329	0.329	0.000	0.000	0.000	0.000
296	A	299	THR	0	0.004	-0.006	19.839	-0.530	-0.530	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.777	0.844	14.912	-17.228	-17.228	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.691	-0.781	17.069	16.188	16.188	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.036	-0.013	16.420	-0.423	-0.423	0.000	0.000	0.000	0.000
300	A	303	PHE	0	-0.013	-0.013	18.382	0.125	0.125	0.000	0.000	0.000	0.000
301	A	304	ILE	0	0.048	0.018	17.162	-0.416	-0.416	0.000	0.000	0.000	0.000
302	A	305	ASN	0	-0.036	-0.037	21.645	-0.535	-0.535	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.026	0.011	24.871	-0.324	-0.324	0.000	0.000	0.000	0.000
304	A	307	ALA	0	-0.015	0.002	23.014	-0.276	-0.276	0.000	0.000	0.000	0.000
305	A	308	TYR	0	-0.031	-0.013	25.103	0.028	0.028	0.000	0.000	0.000	0.000
306	A	309	PHE	0	0.046	0.025	23.030	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	310	VAL	0	-0.005	0.017	26.069	-0.155	-0.155	0.000	0.000	0.000	0.000
308	A	311	SER	0	0.038	0.015	27.185	0.198	0.198	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.054	-0.035	29.082	-0.307	-0.307	0.000	0.000	0.000	0.000
310	A	313	GLY	0	0.051	0.037	30.444	0.291	0.291	0.000	0.000	0.000	0.000
311	A	314	LYN	0	0.000	0.001	31.598	0.050	0.050	0.000	0.000	0.000	0.000
312	A	315	THR	0	-0.017	-0.027	26.878	0.186	0.186	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.860	-0.917	26.889	10.601	10.601	0.000	0.000	0.000	0.000
314	A	317	GLU	-1	-0.956	-0.969	23.611	12.744	12.744	0.000	0.000	0.000	0.000
315	A	318	THR	0	-0.061	-0.056	19.448	-0.660	-0.660	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.025	-0.008	22.046	0.606	0.606	0.000	0.000	0.000	0.000
317	A	320	ILE	0	0.000	-0.004	19.764	-0.551	-0.551	0.000	0.000	0.000	0.000
318	A	321	TYR	0	-0.015	-0.009	16.955	0.074	0.074	0.000	0.000	0.000	0.000
319	A	322	ASN	0	0.025	0.006	20.970	-0.192	-0.192	0.000	0.000	0.000	0.000
320	A	323	SER	0	0.009	-0.020	19.487	0.514	0.514	0.000	0.000	0.000	0.000
321	A	324	ASN	0	-0.043	-0.023	17.878	0.997	0.997	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.832	-0.892	16.714	15.461	15.461	0.000	0.000	0.000	0.000
323	A	326	ALA	0	0.003	0.010	15.525	1.062	1.062	0.000	0.000	0.000	0.000
324	A	327	PHE	0	0.006	-0.001	11.008	1.417	1.417	0.000	0.000	0.000	0.000
325	A	328	LYS	1	0.828	0.895	9.837	-27.820	-27.820	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.053	0.042	10.790	1.921	1.921	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.814	-0.883	8.860	25.725	25.725	0.000	0.000	0.000	0.000
328	A	331	ASN	0	0.004	-0.005	12.023	-0.941	-0.941	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.113	0.059	12.565	1.297	1.297	0.000	0.000	0.000	0.000
330	A	333	ASN	0	-0.077	-0.048	13.311	1.215	1.215	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.008	0.003	8.774	0.489	0.489	0.000	0.000	0.000	0.000
332	A	335	ALA	0	0.021	0.017	8.230	2.716	2.716	0.000	0.000	0.000	0.000
333	A	336	PRO	0	0.024	0.015	8.547	1.803	1.803	0.000	0.000	0.000	0.000
334	A	337	GLN	0	-0.010	-0.012	5.651	0.944	0.944	0.000	0.000	0.000	0.000
335	A	338	LEU	0	-0.052	-0.011	4.068	4.474	4.729	0.000	-0.085	-0.171	0.000
336	A	339	THR	0	-0.036	-0.025	5.013	2.154	2.208	-0.001	-0.006	-0.047	0.000
337	A	340	LYS	1	0.901	0.962	2.506	-58.700	-57.811	0.294	-0.370	-0.813	0.002
338	A	341	ASN	0	-0.038	-0.011	2.169	-7.322	-6.839	1.746	-0.742	-1.487	0.001
339	A	342	ALA	0	-0.016	-0.005	6.170	-0.114	-0.114	0.000	0.000	0.000	0.000
340	A	343	GLY	0	0.002	0.000	8.415	-1.307	-1.307	0.000	0.000	0.000	0.000
341	A	344	VAL	0	-0.047	-0.010	9.966	2.223	2.223	0.000	0.000	0.000	0.000
342	A	345	VAL	0	0.003	0.006	8.304	1.755	1.755	0.000	0.000	0.000	0.000
343	A	346	THR	0	-0.047	-0.021	9.352	0.270	0.270	0.000	0.000	0.000	0.000

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