FMO DATABASE

FMODB ID: KGL73

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4940397.40404
FMO2-HF: Nuclear repulsion	4810376.125444
FMO2-HF: Total energy	-130021.278597
FMO2-MP2: Total energy	-130399.76285

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.
100.193	103.811	1.093	-2.037	-2.674	-0.008

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 : -0.951 / q_NPA : -0.978

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	0.010	0.005	3.370	1.329	3.191	0.097	-0.991	-0.968	0.002
4	A	4	LYS	1	0.906	0.947	5.703	-33.218	-33.218	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.035	0.022	8.463	-0.273	-0.273	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.027	-0.006	11.923	-0.504	-0.504	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.013	-0.011	14.887	-0.364	-0.364	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.007	-0.009	18.087	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.072	0.041	21.139	-0.297	-0.297	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.053	-0.012	24.716	0.041	0.041	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.016	-0.005	21.606	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.089	-0.057	27.252	-0.413	-0.413	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.043	0.016	30.534	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.009	-0.030	33.602	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.005	0.003	31.163	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.047	0.030	30.202	0.220	0.220	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.001	0.001	30.283	0.137	0.137	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.005	-0.015	30.776	0.111	0.111	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.061	0.027	27.112	0.248	0.248	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.921	-0.955	26.028	10.971	10.971	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.070	-0.009	26.438	0.245	0.245	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.834	-0.927	22.937	12.560	12.560	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.002	-0.007	20.677	0.505	0.505	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.033	-0.035	21.659	0.807	0.807	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.005	0.006	22.809	0.226	0.226	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.019	0.005	18.371	0.376	0.376	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.796	0.879	17.974	-12.545	-12.545	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.069	-0.040	18.196	0.417	0.417	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.048	0.025	18.195	0.228	0.228	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.004	-0.001	12.862	0.504	0.504	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.932	0.976	14.208	-12.969	-12.969	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.800	-0.884	16.111	13.760	13.760	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.002	-0.003	12.135	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.017	0.001	10.604	1.382	1.382	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.059	-0.021	12.617	0.329	0.329	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.864	0.930	15.143	-14.239	-14.239	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.011	0.010	12.092	-0.360	-0.360	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.030	-0.005	9.083	1.660	1.660	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.013	-0.006	6.849	-1.718	-1.718	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.851	0.933	6.623	-20.693	-20.693	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.011	0.000	7.267	1.509	1.509	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.871	-0.900	2.668	47.161	48.799	0.997	-1.040	-1.595	-0.010
43	A	43	LYS	1	0.852	0.928	4.799	-32.409	-32.291	-0.001	-0.006	-0.111	0.000
44	A	44	LEU	0	0.033	0.015	6.627	2.178	2.178	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.023	-0.024	7.928	-1.310	-1.310	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.033	0.027	10.273	0.087	0.087	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.057	-0.032	11.466	0.112	0.112	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.801	-0.883	14.242	13.819	13.819	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.076	-0.068	15.178	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.722	-0.865	20.374	10.650	10.650	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.745	-0.884	24.149	11.315	11.315	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.017	-0.006	26.041	-0.411	-0.411	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.136	-0.064	27.185	-0.776	-0.776	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.865	-0.925	29.639	8.891	8.891	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.023	-0.005	29.629	0.334	0.334	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.963	0.984	29.396	-8.929	-8.929	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.066	-0.040	27.266	0.532	0.532	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.022	0.021	25.354	0.474	0.474	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.017	0.021	24.384	0.479	0.479	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.058	-0.033	24.323	0.387	0.387	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.018	-0.011	20.135	0.512	0.512	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.053	0.031	19.926	0.726	0.726	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.004	19.583	0.885	0.885	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.878	0.951	17.753	-13.481	-13.481	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.016	0.013	14.935	0.905	0.905	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.029	0.022	14.702	1.313	1.313	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.061	-0.027	15.312	0.635	0.635	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.910	-0.946	12.667	19.277	19.277	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.035	-0.014	10.847	2.149	2.149	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.091	-0.041	10.061	2.533	2.533	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.972	0.990	8.182	-32.394	-32.394	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.047	-0.046	8.208	-0.505	-0.505	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.009	0.012	13.370	0.435	0.435	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.039	-0.010	16.278	-0.518	-0.518	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.063	0.042	18.689	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.055	-0.017	21.927	0.516	0.516	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.086	0.024	24.241	-0.147	-0.147	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.070	0.040	29.377	0.216	0.216	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.053	-0.027	30.999	0.163	0.163	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.007	-0.004	27.441	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.049	0.001	25.220	0.379	0.379	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.002	0.009	26.577	0.349	0.349	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.008	0.013	28.169	0.148	0.148	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.005	0.012	23.386	0.201	0.201	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.003	-0.023	23.531	0.329	0.329	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.821	-0.889	24.284	10.630	10.630	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.007	0.012	21.347	0.109	0.109	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.013	-0.056	19.028	0.555	0.555	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.756	-0.873	20.148	13.212	13.212	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.958	-0.971	22.228	11.930	11.930	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.991	-1.007	18.205	15.600	15.600	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.045	0.000	17.544	1.020	1.020	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.073	-0.037	14.981	1.068	1.068	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.036	-0.009	14.889	-0.867	-0.867	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.003	0.005	16.804	0.244	0.244	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.022	-0.013	17.988	-0.615	-0.615	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.005	-0.008	20.884	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.013	0.005	22.804	-0.295	-0.295	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.047	0.023	25.537	-0.419	-0.419	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.002	-0.016	28.552	0.016	0.016	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.088	-0.040	31.615	-0.181	-0.181	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.057	0.011	32.473	0.029	0.029	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.059	0.007	32.895	0.266	0.266	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.918	-0.958	33.556	8.367	8.367	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.007	0.019	26.643	0.120	0.120	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.001	-0.008	27.788	0.208	0.208	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.021	-0.001	30.121	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.820	0.907	28.097	-10.491	-10.491	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.014	0.001	30.323	0.021	0.021	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.094	-0.065	25.391	0.098	0.098	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.078	-0.058	23.791	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.030	-0.005	18.634	0.870	0.870	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.005	0.001	20.371	0.406	0.406	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.026	-0.013	21.184	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.816	0.909	23.759	-9.738	-9.738	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.003	-0.005	23.044	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.010	0.017	25.875	-0.233	-0.233	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.011	0.003	29.275	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.035	0.014	32.222	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.853	-0.934	34.726	7.414	7.414	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.009	-0.020	38.167	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.037	-0.012	36.031	-0.174	-0.174	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.098	0.053	38.173	-0.227	-0.227	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.011	0.017	41.043	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.007	-0.024	39.924	-0.131	-0.131	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.003	-0.001	38.538	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.016	-0.013	41.066	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.010	-0.001	44.723	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.894	0.959	37.397	-8.021	-8.021	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.049	0.022	43.755	-0.132	-0.132	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.033	-0.030	45.155	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.006	-0.005	46.412	-0.141	-0.141	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.961	-0.974	42.409	7.087	7.087	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.072	-0.044	45.807	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.072	-0.029	48.362	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.877	0.958	49.802	-6.191	-6.191	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.008	0.011	52.732	-0.103	-0.103	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.016	-0.021	55.730	0.034	0.034	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.760	0.874	58.766	-4.914	-4.914	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.025	0.023	53.878	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.006	0.002	57.398	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.044	-0.016	52.142	0.083	0.083	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.029	-0.014	54.849	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	145	HIS	0	0.060	0.039	52.619	0.160	0.160	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.852	-0.931	52.742	5.811	5.811	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.916	0.950	54.434	-5.280	-5.280	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.031	0.014	51.009	0.067	0.067	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.003	-0.018	46.355	0.163	0.163	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.002	0.015	43.227	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.071	0.032	46.642	0.062	0.062	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.830	-0.922	49.262	5.858	5.858	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.002	-0.001	46.133	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.001	-0.004	42.701	0.041	0.041	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.011	0.002	46.330	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.827	0.909	48.531	-5.998	-5.998	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.049	0.049	43.927	0.026	0.026	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.021	0.003	46.216	0.009	0.009	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.008	-0.022	47.907	-0.188	-0.188	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.944	-0.967	46.978	6.354	6.354	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.006	-0.005	46.383	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.006	-0.011	47.007	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.924	0.955	50.142	-5.714	-5.714	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.025	0.005	47.502	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.037	-0.015	48.024	0.016	0.016	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.066	-0.031	49.774	-0.106	-0.106	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.019	0.023	52.455	-0.100	-0.100	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.022	-0.011	54.312	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.011	-0.011	54.051	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.031	-0.007	57.202	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.031	-0.036	59.676	-0.076	-0.076	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.006	0.000	52.657	0.074	0.074	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.921	-0.979	57.766	5.002	5.002	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.014	0.014	57.459	0.099	0.099	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.054	-0.031	57.554	-0.123	-0.123	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.002	-0.019	58.635	0.088	0.088	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.057	0.030	56.000	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.027	-0.018	58.021	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.892	-0.942	60.204	4.757	4.757	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.849	0.916	61.842	-4.987	-4.987	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.888	-0.919	64.391	4.526	4.526	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.040	0.003	59.729	0.019	0.019	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.047	-0.037	65.272	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.023	0.008	68.028	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.026	0.014	60.475	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.030	0.008	62.677	0.018	0.018	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.001	-0.005	65.691	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.902	0.957	63.968	-4.912	-4.912	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.025	0.005	60.975	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.860	0.944	64.780	-4.470	-4.470	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.900	0.945	67.524	-4.439	-4.439	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.933	-0.950	65.222	4.682	4.682	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.048	-0.022	65.337	0.077	0.077	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.002	0.010	59.831	0.043	0.043	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.765	-0.864	58.441	5.270	5.270	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.040	0.009	50.897	0.065	0.065	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.020	-0.017	55.619	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.031	0.016	46.192	0.055	0.055	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.035	0.003	52.183	-0.112	-0.112	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.012	-0.003	49.595	0.124	0.124	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.045	-0.007	49.841	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.005	0.014	47.230	0.095	0.095	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.073	0.024	50.169	-0.096	-0.096	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.022	-0.006	52.710	-0.103	-0.103	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.827	-0.916	55.429	5.455	5.455	0.000	0.000	0.000	0.000
205	A	206	MET	0	0.015	0.024	52.532	-0.129	-0.129	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.050	0.016	55.812	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.034	-0.026	57.665	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	209	MET	0	0.004	0.012	57.863	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.019	0.000	55.417	-0.085	-0.085	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.988	1.001	59.985	-4.877	-4.877	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.048	-0.026	62.934	-0.127	-0.127	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.048	0.034	61.913	-0.083	-0.083	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.847	0.910	58.290	-5.274	-5.274	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.073	-0.024	64.634	-0.087	-0.087	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.007	0.002	67.533	-0.089	-0.089	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.027	0.008	67.215	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.012	0.003	62.841	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.936	0.958	62.425	-4.819	-4.819	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.055	-0.017	58.394	0.033	0.033	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.017	-0.002	53.195	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.010	-0.006	54.728	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	223	MET	0	0.002	0.010	46.045	0.035	0.035	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.039	0.020	49.261	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.014	0.010	44.771	0.083	0.083	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.827	-0.937	40.412	7.449	7.449	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.017	0.000	44.353	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.033	-0.040	46.710	-0.163	-0.163	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.002	0.006	47.066	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.027	0.006	47.002	0.013	0.013	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.063	0.027	49.441	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.053	-0.027	51.089	-0.145	-0.145	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.004	0.002	52.147	-0.136	-0.136	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.016	-0.008	54.281	-0.092	-0.092	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.013	0.010	56.192	-0.087	-0.087	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.072	-0.009	56.493	-0.112	-0.112	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.060	-0.042	58.022	-0.102	-0.102	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.024	0.020	59.639	-0.083	-0.083	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.864	-0.953	58.831	5.151	5.151	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.105	-0.045	59.450	0.039	0.039	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.002	-0.006	54.631	0.038	0.038	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.846	-0.890	54.657	5.778	5.778	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.016	-0.011	53.478	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.071	-0.005	50.446	0.009	0.009	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.016	0.000	48.093	0.088	0.088	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.007	-0.008	45.309	-0.066	-0.066	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.025	-0.021	41.716	0.026	0.026	0.000	0.000	0.000	0.000
247	A	248	MET	0	0.002	0.003	40.810	-0.084	-0.084	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.055	0.033	35.248	0.063	0.063	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.933	0.971	34.471	-8.546	-8.546	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.911	0.949	34.889	-7.216	-7.216	0.000	0.000	0.000	0.000
251	A	252	TYR	0	0.055	0.015	30.290	-0.071	-0.071	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.853	-0.912	31.628	8.779	8.779	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.039	-0.041	32.670	-0.185	-0.185	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.899	-0.934	31.303	9.069	9.069	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.001	-0.017	32.253	0.187	0.187	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.022	-0.008	28.520	0.114	0.114	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.023	-0.018	27.458	0.648	0.648	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.063	-0.042	28.778	0.037	0.037	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.041	0.038	26.881	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.000	0.005	23.613	0.132	0.132	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.012	-0.011	26.277	0.008	0.008	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.932	-0.971	29.106	9.239	9.239	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.039	-0.012	24.759	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.020	0.013	25.602	0.024	0.024	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.967	0.984	28.100	-8.701	-8.701	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.048	-0.014	28.556	-0.221	-0.221	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.974	-0.976	25.097	11.524	11.524	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.840	0.907	28.534	-9.179	-9.179	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.897	0.967	24.269	-11.869	-11.869	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.815	-0.883	30.508	8.546	8.546	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.021	-0.009	30.335	0.248	0.248	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.019	-0.043	31.353	0.059	0.059	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.003	-0.007	32.198	-0.117	-0.117	0.000	0.000	0.000	0.000
274	A	275	PRO	0	0.027	-0.005	30.779	0.292	0.292	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.034	0.001	27.778	0.225	0.225	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.026	0.043	26.115	0.477	0.477	0.000	0.000	0.000	0.000
277	A	278	TRP	0	-0.006	-0.017	25.111	0.650	0.650	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.018	-0.003	25.294	0.324	0.324	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.021	0.007	21.208	0.369	0.369	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.097	-0.062	20.887	0.740	0.740	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.034	0.007	20.390	0.561	0.561	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.004	0.017	20.268	0.319	0.319	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.003	-0.003	15.234	0.677	0.677	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.066	0.023	16.098	0.321	0.321	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.029	-0.012	17.468	0.074	0.074	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.029	0.022	12.319	0.145	0.145	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.002	0.003	12.574	0.865	0.865	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.002	-0.006	13.366	0.255	0.255	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.035	0.026	15.336	0.117	0.117	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.008	0.010	9.325	0.331	0.331	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.937	-0.980	11.276	19.123	19.123	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.726	0.844	12.506	-14.085	-14.085	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.025	-0.037	13.818	0.241	0.241	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.083	-0.044	10.671	-0.097	-0.097	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.010	0.007	10.525	2.026	2.026	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.832	-0.927	7.717	32.305	32.305	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.897	-0.951	9.734	17.147	17.147	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.051	0.010	12.350	-1.002	-1.002	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.035	0.032	14.954	-0.763	-0.763	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.047	-0.049	15.506	-0.938	-0.938	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.017	0.012	12.001	-0.770	-0.770	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.036	0.015	16.577	-0.721	-0.721	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.883	0.957	19.207	-15.723	-15.723	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.789	-0.875	18.436	14.361	14.361	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.009	-0.008	18.369	-0.577	-0.577	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.827	0.921	21.545	-12.335	-12.335	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.048	-0.005	23.701	-0.484	-0.484	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.084	-0.051	21.273	-0.857	-0.857	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.020	0.027	23.899	-0.192	-0.192	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.003	-0.006	20.764	0.653	0.653	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.026	-0.008	22.085	-0.865	-0.865	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.014	-0.012	21.984	0.439	0.439	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.018	0.008	23.466	-0.414	-0.414	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.049	-0.015	25.817	-0.433	-0.433	0.000	0.000	0.000	0.000
315	A	316	GLY	0	-0.001	0.009	27.449	-0.341	-0.341	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.036	-0.024	26.649	0.373	0.373	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.005	0.014	24.179	-0.324	-0.324	0.000	0.000	0.000	0.000
318	A	319	ASN	0	0.010	-0.015	26.087	0.392	0.392	0.000	0.000	0.000	0.000
319	A	320	TRP	0	0.006	0.004	22.508	-0.137	-0.137	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.888	-0.954	27.801	9.592	9.592	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.891	-0.973	28.101	10.958	10.958	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.816	0.907	28.160	-8.576	-8.576	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.038	0.036	26.098	0.173	0.173	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.803	-0.867	26.675	9.849	9.849	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.021	-0.014	26.743	0.025	0.025	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.941	0.968	29.767	-9.836	-9.836	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.049	-0.032	32.126	0.080	0.080	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.008	0.013	30.347	-0.053	-0.053	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.828	-0.894	33.495	7.854	7.854	0.000	0.000	0.000	0.000
330	A	331	PHE	0	-0.003	-0.002	35.263	0.139	0.139	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.018	-0.023	37.474	-0.031	-0.031	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.004	-0.003	39.338	-0.089	-0.089	0.000	0.000	0.000	0.000
333	A	334	PHE	0	-0.049	-0.026	39.467	0.018	0.018	0.000	0.000	0.000	0.000
334	A	335	GLN	0	0.029	0.018	45.154	-0.064	-0.064	0.000	0.000	0.000	0.000
335	A	336	TRP	0	-0.008	-0.019	46.726	0.128	0.128	0.000	0.000	0.000	0.000
336	A	337	HIS	1	0.842	0.886	49.508	-6.120	-6.120	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.044	0.016	53.127	0.036	0.036	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.855	-0.896	52.832	5.862	5.862	0.000	0.000	0.000	0.000
339	A	340	GLY	0	-0.039	-0.015	51.852	0.042	0.042	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.065	-0.046	48.525	0.178	0.178	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.037	0.000	45.654	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	THR	0	-0.001	0.018	45.135	0.091	0.091	0.000	0.000	0.000	0.000
343	A	344	LYN	0	0.009	0.020	37.339	0.010	0.010	0.000	0.000	0.000	0.000
344	A	345	ALA	0	-0.009	0.009	43.211	-0.159	-0.159	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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