FMO DATABASE

FMODB ID: 5JVZZ

Calculation Name: 1USG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1USG

Chain ID: A

ChEMBL ID:

UniProt ID: P04816

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	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4949972.411317
FMO2-HF: Nuclear repulsion	4819949.266679
FMO2-HF: Total energy	-130023.144638
FMO2-MP2: Total energy	-130401.766389

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.
81.61	85.07	3.131	-3.172	-3.42	-0.032

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 : -0.952 / q_NPA : -0.984

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	ILE	0	0.035	0.026	3.884	-0.996	0.457	-0.006	-0.622	-0.825	0.003
4	A	4	LYS	1	0.869	0.932	5.542	-33.554	-33.554	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.005	-0.001	8.226	-0.471	-0.471	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.003	0.011	11.531	-0.644	-0.644	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.022	-0.016	14.637	-0.465	-0.465	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.005	-0.010	17.977	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.056	0.036	21.179	-0.309	-0.309	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.025	-0.008	24.827	0.093	0.093	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.011	0.002	21.682	-0.172	-0.172	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.094	-0.067	27.437	-0.473	-0.473	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.043	0.012	30.807	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.028	-0.030	33.778	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.018	0.001	31.593	-0.134	-0.134	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.038	0.027	30.375	0.168	0.168	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.017	-0.011	30.208	0.178	0.178	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.006	-0.009	30.583	0.078	0.078	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.071	0.045	26.945	0.240	0.240	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.826	-0.908	25.811	11.689	11.689	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.091	-0.011	26.309	0.201	0.201	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.780	-0.915	23.138	12.281	12.281	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.004	-0.013	20.589	0.498	0.498	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.028	-0.023	21.392	0.958	0.958	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.018	0.012	22.568	0.179	0.179	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.010	0.003	17.889	0.355	0.355	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.715	0.808	17.783	-12.563	-12.563	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.025	-0.018	18.080	0.393	0.393	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.055	0.026	18.008	0.203	0.203	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.007	-0.002	12.496	0.445	0.445	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.825	0.924	14.000	-12.442	-12.442	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.807	-0.884	15.963	13.876	13.876	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.001	-0.008	12.071	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.004	-0.005	10.245	1.527	1.527	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.056	-0.015	12.259	0.300	0.300	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.852	0.919	14.395	-14.867	-14.867	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.008	0.011	11.281	-0.394	-0.394	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.000	0.006	8.652	1.802	1.802	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.019	-0.012	6.955	-1.859	-1.859	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.798	0.898	6.863	-21.080	-21.080	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.002	0.009	6.601	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.881	-0.923	2.162	39.237	41.070	3.138	-2.530	-2.442	-0.035
43	A	43	LYS	1	0.785	0.889	4.192	-37.591	-37.417	-0.001	-0.020	-0.153	0.000
44	A	44	LEU	0	0.041	0.019	6.547	2.188	2.188	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.030	-0.024	7.462	-1.314	-1.314	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.032	0.021	10.076	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.051	-0.025	11.622	0.310	0.310	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.787	-0.862	14.449	14.057	14.057	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.059	-0.064	15.412	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.730	-0.850	20.668	10.789	10.789	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.725	-0.866	24.487	11.518	11.518	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.033	-0.011	26.305	-0.417	-0.417	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.099	-0.045	27.191	-0.794	-0.794	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.804	-0.875	30.114	9.387	9.387	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.018	-0.002	29.508	0.349	0.349	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.921	0.967	29.311	-9.016	-9.016	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.061	-0.054	27.429	0.453	0.453	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.023	0.022	25.240	0.508	0.508	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.032	0.025	24.354	0.508	0.508	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.045	-0.016	24.512	0.416	0.416	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.026	-0.013	20.226	0.546	0.546	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.036	0.024	20.038	0.783	0.783	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.028	-0.034	19.692	0.706	0.706	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.896	0.959	18.016	-14.133	-14.133	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.010	0.009	15.172	1.014	1.014	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.024	0.027	14.748	1.444	1.444	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.084	-0.038	15.330	0.664	0.664	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.871	-0.923	13.342	20.009	20.009	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.024	-0.010	10.934	2.564	2.564	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.078	-0.040	9.964	2.607	2.607	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.874	0.919	8.708	-31.371	-31.371	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.025	-0.041	8.010	-0.773	-0.773	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.004	0.004	13.170	0.581	0.581	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.033	-0.009	15.945	-0.635	-0.635	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.057	0.032	18.482	-0.078	-0.078	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.025	-0.027	21.878	0.542	0.542	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.055	0.029	24.259	-0.263	-0.263	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.020	0.019	29.387	0.124	0.124	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.018	-0.020	30.947	0.089	0.089	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.016	-0.011	27.030	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.003	-0.036	25.148	0.357	0.357	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.025	-0.014	26.415	0.422	0.422	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.016	0.026	27.986	0.157	0.157	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.006	0.004	23.298	0.221	0.221	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.002	-0.028	23.477	0.316	0.316	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.803	-0.877	24.213	10.700	10.700	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.006	-0.006	21.443	0.143	0.143	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.026	-0.045	19.029	0.609	0.609	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.730	-0.844	20.146	13.199	13.199	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.940	-0.965	22.274	11.904	11.904	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.977	-0.991	18.202	15.868	15.868	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.028	-0.007	17.647	1.016	1.016	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.067	-0.041	14.957	0.942	0.942	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.041	-0.011	14.990	-0.853	-0.853	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.025	-0.004	16.559	0.357	0.357	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.011	-0.006	17.735	-0.692	-0.692	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.018	0.008	20.833	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.007	0.003	22.903	-0.319	-0.319	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.039	0.012	25.638	-0.437	-0.437	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.005	-0.022	28.644	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.080	-0.033	31.743	-0.217	-0.217	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.016	-0.022	32.292	0.111	0.111	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.056	0.028	32.909	0.270	0.270	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.834	-0.899	33.029	8.660	8.660	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.002	0.018	26.523	0.077	0.077	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.003	-0.014	27.707	0.185	0.185	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.058	-0.030	29.861	-0.219	-0.219	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.796	0.891	28.087	-10.484	-10.484	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.012	0.002	30.723	0.013	0.013	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.086	-0.059	25.713	0.025	0.025	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.082	-0.060	23.974	0.076	0.076	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.050	-0.025	18.407	0.881	0.881	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.015	0.004	20.255	0.422	0.422	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.029	-0.010	21.248	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.784	0.880	23.718	-9.910	-9.910	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.003	-0.009	23.034	0.080	0.080	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.002	0.016	25.899	-0.281	-0.281	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.010	0.006	29.259	0.045	0.045	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.015	0.008	32.130	-0.164	-0.164	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.814	-0.903	34.722	7.397	7.397	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.003	-0.003	38.206	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.014	-0.021	36.114	-0.154	-0.154	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.046	0.035	38.256	-0.230	-0.230	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.014	0.016	41.164	-0.158	-0.158	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.002	-0.011	39.674	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.004	-0.010	39.008	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.006	-0.003	41.441	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.005	-0.003	45.104	-0.129	-0.129	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.853	0.922	37.894	-8.029	-8.029	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.040	0.010	43.875	-0.136	-0.136	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.018	-0.022	45.269	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.029	-0.005	46.645	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.896	-0.959	41.992	7.171	7.171	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.089	-0.046	45.914	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.061	-0.024	48.490	-0.114	-0.114	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.874	0.950	48.890	-6.314	-6.314	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.015	0.014	53.195	-0.107	-0.107	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.064	-0.040	56.205	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.756	0.870	59.316	-4.919	-4.919	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.023	0.024	54.056	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.022	-0.007	57.711	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.036	-0.014	52.103	0.087	0.087	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.027	-0.013	54.898	-0.098	-0.098	0.000	0.000	0.000	0.000
144	A	145	HIS	0	0.055	0.035	52.836	0.152	0.152	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.802	-0.915	52.351	5.891	5.891	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.817	0.900	54.498	-5.327	-5.327	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.050	-0.016	50.696	0.067	0.067	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.004	-0.017	46.612	0.151	0.151	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.003	0.014	42.970	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.071	0.032	46.605	0.051	0.051	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.813	-0.904	49.543	5.817	5.817	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.010	0.010	46.529	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.004	0.000	42.548	0.043	0.043	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.007	-0.001	46.328	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.793	0.880	48.736	-6.018	-6.018	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.024	0.026	43.884	0.031	0.031	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.003	0.001	46.213	0.028	0.028	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.028	0.009	47.957	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.926	-0.963	47.421	6.259	6.259	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.003	0.000	46.389	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.002	-0.010	47.072	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.865	0.922	50.277	-5.697	-5.697	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.017	0.001	47.827	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.026	-0.005	48.248	0.009	0.009	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.074	-0.038	50.035	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.036	0.026	52.499	-0.114	-0.114	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.020	-0.024	54.408	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.035	-0.025	53.738	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.023	0.004	57.113	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.031	-0.032	59.757	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.012	-0.002	52.695	0.076	0.076	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.827	-0.908	57.604	5.000	5.000	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.024	0.019	57.378	0.109	0.109	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.015	0.008	57.202	-0.116	-0.116	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.003	-0.009	58.728	0.076	0.076	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.052	0.025	55.578	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.015	-0.014	57.522	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.857	-0.905	59.790	4.775	4.775	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.816	0.879	61.238	-5.033	-5.033	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.814	-0.869	64.291	4.576	4.576	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.038	-0.001	59.654	0.051	0.051	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.040	-0.036	65.196	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.011	0.001	68.125	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.012	0.012	60.666	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.008	0.001	62.934	0.014	0.014	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.017	0.000	65.979	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.779	0.884	63.302	-4.974	-4.974	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.044	0.015	61.017	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.893	0.952	64.898	-4.495	-4.495	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.895	0.946	67.821	-4.445	-4.445	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.882	-0.928	65.214	4.765	4.765	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.044	-0.019	65.292	0.018	0.018	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.010	0.014	60.078	0.030	0.030	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.783	-0.867	58.838	5.283	5.283	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.021	-0.002	51.263	0.067	0.067	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.003	-0.006	55.960	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.050	0.028	46.264	0.041	0.041	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.004	-0.029	52.293	-0.119	-0.119	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.012	0.011	49.549	0.122	0.122	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.047	-0.001	49.967	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.039	-0.003	46.501	0.075	0.075	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.061	0.021	50.079	-0.089	-0.089	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.023	-0.008	52.632	-0.103	-0.103	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.814	-0.908	55.051	5.533	5.533	0.000	0.000	0.000	0.000
205	A	206	MET	0	0.019	0.026	52.574	-0.124	-0.124	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.043	0.021	55.870	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.076	-0.037	57.744	-0.089	-0.089	0.000	0.000	0.000	0.000
208	A	209	MET	0	0.000	0.015	57.264	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.026	0.011	55.197	-0.087	-0.087	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.952	0.977	59.818	-4.988	-4.988	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.055	-0.026	62.795	-0.147	-0.147	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.041	0.019	61.880	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.855	0.917	58.256	-5.321	-5.321	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.064	-0.026	64.619	-0.084	-0.084	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.004	0.004	67.510	-0.087	-0.087	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.007	-0.008	67.403	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.056	-0.022	63.445	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.951	0.961	62.695	-4.752	-4.752	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.037	-0.006	58.925	0.027	0.027	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.022	-0.002	53.313	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.014	-0.003	55.088	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.003	0.014	46.263	0.041	0.041	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.057	0.034	49.337	-0.110	-0.110	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.008	0.013	44.794	0.093	0.093	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.820	-0.949	40.240	7.502	7.502	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.009	0.012	44.405	-0.063	-0.063	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.000	-0.034	46.886	-0.158	-0.158	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.009	0.016	46.690	-0.121	-0.121	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.013	0.023	46.823	0.025	0.025	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.064	0.021	49.229	-0.107	-0.107	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.043	-0.035	50.943	-0.140	-0.140	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.009	-0.004	52.074	-0.144	-0.144	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.039	0.003	54.351	-0.088	-0.088	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.047	-0.011	56.291	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.052	-0.008	56.353	-0.118	-0.118	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.038	-0.028	58.261	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.031	0.021	59.887	-0.092	-0.092	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.868	-0.959	59.160	5.185	5.185	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.083	-0.035	59.676	0.032	0.032	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.005	-0.002	55.004	0.033	0.033	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.835	-0.884	54.914	5.816	5.816	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.007	-0.004	53.740	-0.071	-0.071	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.057	-0.003	50.370	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.010	-0.001	48.124	0.088	0.088	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.012	-0.020	45.406	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.040	-0.026	41.829	0.028	0.028	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.010	-0.004	40.774	-0.098	-0.098	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.039	0.020	35.137	0.090	0.090	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.861	0.919	33.765	-8.875	-8.875	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.901	0.939	34.656	-7.261	-7.261	0.000	0.000	0.000	0.000
251	A	252	TYR	0	0.041	0.020	30.167	-0.088	-0.088	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.848	-0.911	31.578	8.800	8.800	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.028	-0.027	32.755	-0.160	-0.160	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.878	-0.927	31.393	9.061	9.061	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.014	-0.023	32.213	0.175	0.175	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.021	-0.003	28.285	0.106	0.106	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.021	-0.026	27.411	0.625	0.625	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.065	-0.045	28.281	0.117	0.117	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.034	0.023	26.884	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.013	0.014	23.387	0.173	0.173	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.002	0.000	25.986	0.041	0.041	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.873	-0.938	29.080	9.173	9.173	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.024	-0.006	24.353	-0.048	-0.048	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.007	0.008	25.426	0.073	0.073	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.874	0.937	27.855	-9.172	-9.172	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.030	-0.005	27.954	-0.193	-0.193	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.851	-0.924	24.243	12.203	12.203	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.790	0.895	27.840	-9.817	-9.817	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.825	0.913	24.122	-12.094	-12.094	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.834	-0.894	30.442	8.658	8.658	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.001	-0.002	30.306	0.260	0.260	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.017	-0.033	31.305	0.088	0.088	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.034	-0.001	31.426	-0.076	-0.076	0.000	0.000	0.000	0.000
274	A	275	PRO	0	0.006	0.000	30.213	0.321	0.321	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.026	-0.002	27.494	0.240	0.240	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.013	0.044	25.690	0.510	0.510	0.000	0.000	0.000	0.000
277	A	278	TRP	0	0.002	-0.017	24.862	0.639	0.639	0.000	0.000	0.000	0.000
278	A	279	ILE	0	0.010	0.010	25.230	0.328	0.328	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.006	-0.005	20.832	0.323	0.323	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.084	-0.051	20.771	0.721	0.721	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.020	0.001	20.340	0.583	0.583	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.001	0.025	20.241	0.265	0.265	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.021	0.009	15.054	0.641	0.641	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.065	0.027	16.228	0.328	0.328	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.028	-0.012	17.767	0.006	0.006	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.020	0.010	12.426	0.122	0.122	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.010	0.004	12.920	0.896	0.896	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.020	-0.010	13.779	0.213	0.213	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.032	0.029	15.641	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.018	0.027	9.307	0.290	0.290	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.966	-0.992	11.402	19.057	19.057	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.751	0.841	12.967	-13.723	-13.723	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.043	-0.041	14.012	0.078	0.078	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.065	-0.030	11.564	-0.109	-0.109	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.014	-0.005	11.024	1.643	1.643	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.742	-0.856	7.904	31.309	31.309	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.794	-0.878	10.146	16.285	16.285	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.051	0.016	12.912	-0.834	-0.834	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.058	0.027	14.868	-0.748	-0.748	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.070	-0.038	15.419	-0.915	-0.915	0.000	0.000	0.000	0.000
301	A	302	LEU	0	0.007	0.011	12.281	-0.761	-0.761	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.035	0.013	16.820	-0.702	-0.702	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.780	0.884	19.096	-15.620	-15.620	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.780	-0.855	18.784	14.138	14.138	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.033	-0.010	18.484	-0.609	-0.609	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.794	0.906	21.978	-12.119	-12.119	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.049	-0.010	24.319	-0.534	-0.534	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.077	-0.057	21.780	-0.853	-0.853	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.038	0.034	24.404	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.003	-0.002	21.129	0.686	0.686	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.028	-0.015	22.081	-0.929	-0.929	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.024	-0.018	22.038	0.451	0.451	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.019	0.012	23.456	-0.437	-0.437	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.022	0.000	25.901	-0.411	-0.411	0.000	0.000	0.000	0.000
315	A	316	GLY	0	-0.010	-0.003	27.548	-0.426	-0.426	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.008	0.006	26.812	0.430	0.430	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.041	-0.015	24.352	-0.326	-0.326	0.000	0.000	0.000	0.000
318	A	319	ASN	0	0.043	0.011	26.319	0.387	0.387	0.000	0.000	0.000	0.000
319	A	320	TRP	0	-0.003	-0.003	22.907	-0.160	-0.160	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.830	-0.930	27.647	9.695	9.695	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.847	-0.945	28.113	10.727	10.727	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.859	0.936	28.572	-8.619	-8.619	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.062	0.041	26.113	0.248	0.248	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.789	-0.854	26.606	9.962	9.962	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.012	-0.008	26.891	0.000	0.000	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.821	0.904	29.390	-10.480	-10.480	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.017	-0.014	32.055	0.030	0.030	0.000	0.000	0.000	0.000
328	A	329	PHE	0	-0.008	0.007	30.264	-0.103	-0.103	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.793	-0.855	33.407	7.910	7.910	0.000	0.000	0.000	0.000
330	A	331	PHE	0	0.000	0.012	35.284	0.182	0.182	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.003	-0.008	37.607	0.028	0.028	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.008	-0.013	39.184	-0.100	-0.100	0.000	0.000	0.000	0.000
333	A	334	PHE	0	-0.040	-0.018	39.486	0.031	0.031	0.000	0.000	0.000	0.000
334	A	335	GLN	0	0.010	0.015	45.182	-0.076	-0.076	0.000	0.000	0.000	0.000
335	A	336	TRP	0	0.000	-0.009	46.852	0.138	0.138	0.000	0.000	0.000	0.000
336	A	337	HIS	1	0.830	0.876	49.708	-6.130	-6.130	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.030	0.010	53.331	0.025	0.025	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.839	-0.899	52.621	5.918	5.918	0.000	0.000	0.000	0.000
339	A	340	GLY	0	-0.025	-0.003	52.103	0.033	0.033	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.077	-0.048	48.736	0.177	0.177	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.029	0.001	45.546	0.013	0.013	0.000	0.000	0.000	0.000
342	A	343	THR	0	0.009	0.025	45.160	0.108	0.108	0.000	0.000	0.000	0.000
343	A	344	LYN	0	0.047	0.049	37.559	0.004	0.004	0.000	0.000	0.000	0.000
344	A	345	ALA	0	-0.035	-0.011	42.857	-0.276	-0.276	0.000	0.000	0.000	0.000

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