FMO DATABASE

FMODB ID: 4JVRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4943451.183435
FMO2-HF: Nuclear repulsion	4813428.41187
FMO2-HF: Total energy	-130022.771565
FMO2-MP2: Total energy	-130401.319505

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.
95.28	98.528	0.286	-1.532	-2.002	-0.002

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 : -0.958 / q_NPA : -0.981

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	0.008	0.007	3.190	1.131	3.040	0.118	-1.002	-1.026	0.002
4	A	4	LYS	1	0.896	0.950	5.843	-32.633	-32.633	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.028	0.012	8.304	-0.417	-0.417	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.024	-0.002	11.838	-0.497	-0.497	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.015	-0.007	14.732	-0.428	-0.428	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.004	-0.013	17.932	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.056	0.036	20.991	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.041	-0.007	24.571	0.056	0.056	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.026	-0.015	21.337	-0.160	-0.160	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.089	-0.065	27.153	-0.417	-0.417	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.044	0.016	30.441	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.016	-0.029	33.497	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.006	-0.002	31.249	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.046	0.032	30.080	0.221	0.221	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.004	0.000	30.161	0.144	0.144	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.011	-0.016	30.600	0.107	0.107	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.069	0.036	26.970	0.244	0.244	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.890	-0.943	25.891	11.269	11.269	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.080	-0.016	26.308	0.231	0.231	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.804	-0.920	22.912	12.283	12.283	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.004	-0.010	20.545	0.497	0.497	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.021	-0.027	21.528	0.870	0.870	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.001	0.004	22.809	0.226	0.226	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.013	0.004	18.267	0.369	0.369	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.773	0.855	17.966	-12.449	-12.449	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.023	-0.018	18.196	0.457	0.457	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.056	0.029	18.280	0.214	0.214	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.001	0.002	12.821	0.476	0.476	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.859	0.935	14.300	-12.560	-12.560	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.817	-0.896	16.224	13.773	13.773	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.003	-0.004	12.242	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.015	0.002	10.593	1.538	1.538	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.055	-0.017	12.735	0.323	0.323	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.857	0.925	15.265	-14.260	-14.260	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.014	0.013	12.229	-0.388	-0.388	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.028	-0.003	9.199	1.644	1.644	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.027	-0.012	6.949	-1.835	-1.835	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.824	0.915	6.708	-20.533	-20.533	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.012	0.000	7.375	1.398	1.398	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.876	-0.904	3.141	44.469	45.689	0.169	-0.525	-0.864	-0.004
43	A	43	LYS	1	0.819	0.919	4.928	-34.772	-34.653	-0.001	-0.005	-0.112	0.000
44	A	44	LEU	0	0.029	0.012	6.627	2.266	2.266	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.027	-0.021	7.903	-1.336	-1.336	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.035	0.026	10.164	0.051	0.051	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.055	-0.030	11.337	0.118	0.118	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.784	-0.865	14.146	13.874	13.874	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.065	-0.068	14.849	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.706	-0.836	20.275	10.735	10.735	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.741	-0.876	24.050	11.327	11.327	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.030	-0.015	25.925	-0.422	-0.422	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.119	-0.057	27.108	-0.783	-0.783	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.832	-0.897	29.499	9.133	9.133	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.022	-0.005	29.502	0.322	0.322	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.938	0.973	29.268	-8.967	-8.967	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.057	-0.048	27.201	0.507	0.507	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.013	0.020	25.227	0.497	0.497	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.032	0.024	24.253	0.494	0.494	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.044	-0.017	24.213	0.417	0.417	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.016	-0.009	20.035	0.536	0.536	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.050	0.027	19.816	0.747	0.747	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.026	-0.025	19.462	0.743	0.743	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.894	0.957	17.680	-13.803	-13.803	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.012	0.012	14.945	0.966	0.966	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.025	0.020	14.594	1.349	1.349	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.070	-0.027	15.225	0.604	0.604	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.897	-0.937	12.664	19.817	19.817	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.040	-0.024	10.779	2.377	2.377	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.094	-0.042	9.935	2.554	2.554	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.894	0.936	8.401	-31.471	-31.471	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.046	-0.053	8.265	-0.669	-0.669	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.011	13.599	0.458	0.458	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.041	-0.011	16.419	-0.564	-0.564	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.063	0.043	18.815	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.049	-0.031	21.944	0.512	0.512	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.085	0.030	24.175	-0.161	-0.161	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.049	0.034	29.336	0.168	0.168	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.052	-0.023	31.019	0.179	0.179	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.008	-0.009	27.271	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.022	-0.022	25.204	0.362	0.362	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.016	0.012	26.675	0.416	0.416	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.005	0.012	28.284	0.139	0.139	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.001	0.008	23.334	0.205	0.205	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.005	-0.013	23.618	0.327	0.327	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.810	-0.882	24.478	10.650	10.650	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.011	0.011	21.372	0.105	0.105	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.008	-0.046	18.901	0.567	0.567	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.740	-0.852	20.313	13.159	13.159	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.948	-0.967	22.359	11.915	11.915	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.980	-1.000	18.379	15.719	15.719	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.040	0.002	17.668	1.012	1.012	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.084	-0.044	15.082	1.034	1.034	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.027	-0.005	14.909	-0.864	-0.864	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.013	-0.005	17.018	0.245	0.245	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.023	-0.014	18.135	-0.630	-0.630	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.009	-0.003	21.107	0.022	0.022	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.010	0.005	22.945	-0.305	-0.305	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.054	0.026	25.780	-0.420	-0.420	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.002	-0.017	28.702	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.076	-0.028	31.862	-0.257	-0.257	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.007	-0.022	32.714	0.118	0.118	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.079	0.026	33.118	0.278	0.278	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.860	-0.922	33.754	8.478	8.478	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.013	0.010	27.036	0.108	0.108	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.008	-0.031	27.989	0.189	0.189	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.057	-0.018	30.303	-0.233	-0.233	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.812	0.898	28.285	-10.483	-10.483	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.010	0.004	30.454	0.023	0.023	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.089	-0.063	25.655	0.070	0.070	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.071	-0.057	23.932	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.060	-0.034	18.429	0.883	0.883	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.011	0.000	20.542	0.417	0.417	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.026	-0.009	21.511	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.797	0.902	23.945	-9.694	-9.694	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.001	-0.005	23.150	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.002	0.013	26.088	-0.235	-0.235	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.007	0.000	29.501	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.036	0.016	32.431	-0.170	-0.170	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.829	-0.914	34.937	7.370	7.370	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.002	-0.011	38.387	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.049	-0.029	36.203	-0.161	-0.161	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.084	0.048	38.340	-0.222	-0.222	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.011	0.017	41.127	-0.164	-0.164	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.002	-0.020	39.920	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.005	0.000	38.600	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.016	-0.012	41.080	-0.093	-0.093	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.010	-0.001	44.738	-0.126	-0.126	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.860	0.929	37.474	-7.999	-7.999	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.058	0.027	43.841	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.024	-0.028	45.184	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.012	-0.004	46.435	-0.143	-0.143	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.940	-0.969	42.216	7.077	7.077	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.071	-0.047	45.839	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.080	-0.029	48.403	-0.110	-0.110	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.879	0.961	49.544	-6.205	-6.205	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.004	0.008	52.791	-0.101	-0.101	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.033	-0.025	55.757	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.760	0.873	58.789	-4.898	-4.898	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.018	0.022	54.002	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.006	0.000	57.409	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.046	-0.014	52.093	0.081	0.081	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.025	-0.014	54.992	-0.094	-0.094	0.000	0.000	0.000	0.000
144	A	145	HIS	0	0.053	0.035	52.816	0.167	0.167	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.836	-0.925	52.853	5.827	5.827	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.896	0.955	54.636	-5.274	-5.274	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.039	-0.003	51.280	0.055	0.055	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.012	-0.023	46.605	0.157	0.157	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.002	0.013	43.328	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.083	0.038	46.863	0.062	0.062	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.797	-0.892	49.477	5.811	5.811	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.002	0.000	46.330	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.002	-0.002	42.823	0.038	0.038	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.001	-0.001	46.526	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.807	0.878	48.779	-5.982	-5.982	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.036	0.043	44.066	0.034	0.034	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.011	-0.001	46.384	0.009	0.009	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.022	0.007	47.929	-0.179	-0.179	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.931	-0.964	47.147	6.302	6.302	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.005	-0.003	46.380	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.010	-0.014	47.002	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.874	0.924	50.144	-5.699	-5.699	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.020	0.005	47.499	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.038	-0.016	48.012	0.014	0.014	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.072	-0.033	49.778	-0.098	-0.098	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.023	0.023	52.439	-0.101	-0.101	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.030	-0.023	54.320	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.016	-0.012	53.983	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.020	0.001	57.203	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.026	-0.033	59.692	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.002	-0.005	52.892	0.074	0.074	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.859	-0.937	57.950	4.986	4.986	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.012	0.029	57.663	0.099	0.099	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.054	-0.035	57.689	-0.126	-0.126	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.015	-0.028	58.854	0.085	0.085	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.063	0.038	56.246	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.022	-0.016	58.258	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.877	-0.928	60.451	4.761	4.761	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.846	0.903	61.394	-5.020	-5.020	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.848	-0.892	64.635	4.529	4.529	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.015	-0.013	59.801	0.020	0.020	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.032	-0.038	65.497	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.010	0.002	68.224	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.025	0.011	60.663	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.024	0.010	62.683	0.017	0.017	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.009	-0.001	65.743	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.831	0.913	64.023	-4.931	-4.931	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.027	0.008	60.980	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.896	0.956	64.792	-4.479	-4.479	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.903	0.949	67.542	-4.437	-4.437	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.911	-0.941	65.105	4.710	4.710	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.034	-0.012	65.351	0.057	0.057	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.000	0.006	59.873	0.042	0.042	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.773	-0.873	58.382	5.262	5.262	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.044	0.010	50.915	0.067	0.067	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.025	-0.020	55.760	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.035	0.022	46.240	0.046	0.046	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.023	-0.010	52.240	-0.113	-0.113	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.010	0.001	49.808	0.124	0.124	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.047	0.000	50.060	-0.101	-0.101	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.012	0.004	47.237	0.093	0.093	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.070	0.023	50.335	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.016	-0.002	52.957	-0.105	-0.105	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.831	-0.918	55.552	5.475	5.475	0.000	0.000	0.000	0.000
205	A	206	MET	0	0.014	0.024	52.382	-0.127	-0.127	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.049	0.020	56.030	-0.066	-0.066	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.048	-0.016	57.856	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.009	0.003	57.791	-0.096	-0.096	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.021	0.006	55.363	-0.083	-0.083	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.990	0.998	60.009	-4.905	-4.905	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.046	-0.026	62.976	-0.131	-0.131	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.040	0.033	61.977	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.847	0.911	58.324	-5.276	-5.276	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.074	-0.030	64.666	-0.084	-0.084	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.008	-0.005	67.560	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.002	-0.001	67.250	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.018	0.003	63.332	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.946	0.958	62.472	-4.779	-4.779	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.059	-0.013	58.473	0.034	0.034	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.018	-0.010	53.153	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.017	-0.002	54.753	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	223	MET	0	0.000	0.010	45.869	0.036	0.036	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.046	0.024	49.286	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.012	0.010	44.925	0.083	0.083	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.806	-0.931	40.476	7.482	7.482	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.014	0.001	44.553	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.028	-0.037	46.952	-0.160	-0.160	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.008	0.010	47.179	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.028	0.023	47.204	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.068	0.030	49.580	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.054	-0.039	51.167	-0.141	-0.141	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.024	-0.009	52.169	-0.138	-0.138	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.030	0.004	54.368	-0.086	-0.086	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.022	0.003	56.270	-0.088	-0.088	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.061	-0.012	56.915	-0.116	-0.116	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.051	-0.034	58.019	-0.104	-0.104	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.025	0.019	59.698	-0.083	-0.083	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.866	-0.954	58.871	5.140	5.140	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.104	-0.046	59.494	0.040	0.040	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.003	-0.004	54.704	0.038	0.038	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.834	-0.877	54.697	5.795	5.795	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.011	-0.009	53.529	-0.076	-0.076	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.072	-0.005	50.294	0.007	0.007	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.020	0.005	48.113	0.089	0.089	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.006	-0.011	45.547	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.020	-0.023	41.732	0.025	0.025	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.015	-0.005	40.852	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.032	0.023	35.244	0.071	0.071	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.860	0.923	34.217	-8.695	-8.695	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.915	0.949	34.933	-7.200	-7.200	0.000	0.000	0.000	0.000
251	A	252	TYR	0	0.061	0.020	30.334	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.868	-0.917	31.697	8.773	8.773	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.025	-0.028	32.741	-0.168	-0.168	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.885	-0.926	31.598	8.999	8.999	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.004	-0.017	32.337	0.195	0.195	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.025	-0.007	28.649	0.121	0.121	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.026	-0.021	27.522	0.668	0.668	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.060	-0.048	28.867	0.060	0.060	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.021	0.022	26.986	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.007	0.008	23.750	0.138	0.138	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.010	-0.001	26.370	0.031	0.031	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.866	-0.932	29.537	9.123	9.123	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.039	-0.008	24.796	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.011	0.008	25.665	0.055	0.055	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.890	0.944	28.100	-9.039	-9.039	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.024	-0.003	28.552	-0.206	-0.206	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.880	-0.916	24.864	11.747	11.747	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.780	0.879	28.534	-9.570	-9.570	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.825	0.917	24.142	-11.967	-11.967	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.829	-0.895	30.508	8.590	8.590	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.014	-0.010	30.409	0.261	0.261	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.024	-0.038	31.422	0.040	0.040	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.018	0.006	32.125	-0.120	-0.120	0.000	0.000	0.000	0.000
274	A	275	PRO	0	0.012	-0.007	30.824	0.288	0.288	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.041	0.002	27.781	0.226	0.226	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.012	0.044	26.250	0.483	0.483	0.000	0.000	0.000	0.000
277	A	278	TRP	0	-0.005	-0.020	25.156	0.648	0.648	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.012	0.002	25.333	0.317	0.317	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.025	0.002	21.169	0.353	0.353	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.091	-0.054	21.050	0.704	0.704	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.030	0.009	20.431	0.553	0.553	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.008	0.025	20.640	0.314	0.314	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.003	-0.002	15.275	0.667	0.667	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.066	0.025	16.126	0.318	0.318	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.026	-0.010	17.500	0.043	0.043	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.023	0.016	12.627	0.135	0.135	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.003	0.003	12.599	0.834	0.834	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.013	-0.010	13.393	0.195	0.195	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.036	0.027	15.337	0.094	0.094	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.002	0.014	9.186	0.309	0.309	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.936	-0.981	11.269	18.935	18.935	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.739	0.842	12.531	-13.927	-13.927	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.030	-0.037	13.837	0.158	0.158	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.077	-0.042	10.644	-0.070	-0.070	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.003	0.006	10.468	1.930	1.930	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.774	-0.875	7.554	31.917	31.917	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.830	-0.906	9.754	16.755	16.755	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.062	0.013	12.469	-0.993	-0.993	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.036	0.027	15.057	-0.757	-0.757	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.036	-0.038	15.485	-0.913	-0.913	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.023	0.012	12.106	-0.734	-0.734	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.036	0.013	16.653	-0.677	-0.677	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.825	0.919	19.022	-15.608	-15.608	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.775	-0.853	18.333	14.179	14.179	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.015	-0.007	18.318	-0.552	-0.552	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.810	0.916	21.520	-12.171	-12.171	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.055	-0.009	23.633	-0.486	-0.486	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.089	-0.062	21.227	-0.827	-0.827	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.020	0.028	23.867	-0.191	-0.191	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.013	0.002	20.756	0.639	0.639	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.022	-0.006	22.136	-0.821	-0.821	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.010	-0.012	21.928	0.442	0.442	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.020	0.013	23.536	-0.417	-0.417	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.052	-0.018	25.876	-0.429	-0.429	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.003	0.012	27.490	-0.343	-0.343	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.031	-0.020	26.673	0.371	0.371	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.016	0.008	24.163	-0.327	-0.327	0.000	0.000	0.000	0.000
318	A	319	ASN	0	0.005	-0.015	26.096	0.284	0.284	0.000	0.000	0.000	0.000
319	A	320	TRP	0	0.037	0.015	22.447	-0.145	-0.145	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.867	-0.938	27.877	9.583	9.583	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.872	-0.950	28.174	10.863	10.863	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.834	0.922	28.273	-8.497	-8.497	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.049	0.039	26.246	0.174	0.174	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.798	-0.856	26.850	9.864	9.864	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.019	-0.010	26.759	0.006	0.006	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.853	0.908	29.930	-10.159	-10.159	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.026	-0.021	32.123	0.080	0.080	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.009	0.015	30.046	-0.063	-0.063	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.816	-0.874	33.504	7.863	7.863	0.000	0.000	0.000	0.000
330	A	331	PHE	0	0.026	0.017	35.289	0.161	0.161	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.007	-0.011	37.498	-0.034	-0.034	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.001	-0.001	39.375	-0.088	-0.088	0.000	0.000	0.000	0.000
333	A	334	PHE	0	-0.048	-0.028	39.518	0.017	0.017	0.000	0.000	0.000	0.000
334	A	335	GLN	0	0.026	0.019	45.198	-0.067	-0.067	0.000	0.000	0.000	0.000
335	A	336	TRP	0	-0.028	-0.031	46.828	0.130	0.130	0.000	0.000	0.000	0.000
336	A	337	HIS	1	0.853	0.891	49.602	-6.110	-6.110	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.030	0.007	53.178	0.034	0.034	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.846	-0.899	52.866	5.883	5.883	0.000	0.000	0.000	0.000
339	A	340	GLY	0	-0.041	-0.014	51.898	0.044	0.044	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.067	-0.043	48.580	0.184	0.184	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.047	0.008	45.715	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	THR	0	0.011	0.024	45.193	0.094	0.094	0.000	0.000	0.000	0.000
343	A	344	LYN	0	0.036	0.041	37.460	0.012	0.012	0.000	0.000	0.000	0.000
344	A	345	ALA	0	-0.048	-0.017	43.221	-0.249	-0.249	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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