FMO DATABASE

FMODB ID: 435KN

Calculation Name: 3GVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NWB3

Base Structure: X-ray

Registration Date: 2023-06-19

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3496156.173135
FMO2-HF: Nuclear repulsion	3397390.049618
FMO2-HF: Total energy	-98766.123517
FMO2-MP2: Total energy	-99060.017883

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:26:CYS)

Summations of interaction energy for fragment #1(A:26:CYS)

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.
-26.58	-18.889	23.379	-11.929	-19.138	-0.064

Interaction energy analysis for fragmet #1(A:26:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.035

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	28	LEU	0	-0.044	-0.020	2.799	0.341	2.037	0.129	-0.695	-1.130	0.000
4	A	29	TRP	0	-0.037	-0.019	5.677	0.068	0.068	0.000	0.000	0.000	0.000
5	A	30	GLY	0	0.050	0.020	9.510	0.163	0.163	0.000	0.000	0.000	0.000
6	A	31	ALA	0	-0.009	-0.008	12.819	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.039	0.027	16.623	0.043	0.043	0.000	0.000	0.000	0.000
8	A	33	GLY	0	0.057	0.025	19.636	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	34	THR	0	-0.012	-0.024	23.326	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.008	0.035	20.004	0.001	0.001	0.000	0.000	0.000	0.000
11	A	36	SER	0	-0.070	-0.064	19.723	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	37	MET	0	0.002	0.003	21.498	0.015	0.015	0.000	0.000	0.000	0.000
13	A	38	GLU	-1	-0.865	-0.930	20.930	0.004	0.004	0.000	0.000	0.000	0.000
14	A	39	GLY	0	0.040	0.026	21.905	0.019	0.019	0.000	0.000	0.000	0.000
15	A	40	SER	0	-0.046	-0.018	17.478	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.023	0.005	15.315	0.041	0.041	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.027	-0.020	9.856	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	43	ALA	0	-0.004	0.000	9.440	0.181	0.181	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.811	0.895	2.945	-8.073	-7.784	1.774	-0.439	-1.624	0.004
20	A	45	ASN	0	0.012	0.000	4.338	0.561	0.819	-0.001	-0.048	-0.209	0.000
21	A	46	ARG	1	0.791	0.845	2.508	-5.117	-4.262	6.736	-3.749	-3.842	-0.018
22	A	47	ASP	-1	-0.775	-0.864	2.209	2.653	2.611	2.760	0.147	-2.864	-0.007
23	A	48	TRP	0	-0.050	-0.035	2.755	-6.272	-4.077	0.612	-1.164	-1.642	-0.012
24	A	49	LYS	1	0.932	0.971	5.499	0.079	0.079	0.000	0.000	0.000	0.000
25	A	50	PRO	0	0.027	0.014	9.222	0.118	0.118	0.000	0.000	0.000	0.000
26	A	51	ASP	-1	-0.866	-0.924	11.357	0.292	0.292	0.000	0.000	0.000	0.000
27	A	52	HIS	0	-0.023	0.007	8.252	0.255	0.255	0.000	0.000	0.000	0.000
28	A	53	ALA	0	-0.013	-0.003	12.649	0.039	0.039	0.000	0.000	0.000	0.000
29	A	54	GLN	0	-0.008	-0.028	8.249	0.557	0.557	0.000	0.000	0.000	0.000
30	A	55	SER	0	0.021	-0.007	12.624	-0.122	-0.122	0.000	0.000	0.000	0.000
31	A	56	LEU	0	-0.002	0.022	13.824	0.109	0.109	0.000	0.000	0.000	0.000
32	A	57	ARG	1	0.827	0.882	15.262	-0.661	-0.661	0.000	0.000	0.000	0.000
33	A	58	LEU	0	0.019	0.022	17.539	0.034	0.034	0.000	0.000	0.000	0.000
34	A	59	LEU	0	-0.063	-0.042	18.131	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	60	HIS	0	0.035	0.001	21.681	0.003	0.003	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.038	-0.013	22.672	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.843	-0.911	24.854	0.188	0.188	0.000	0.000	0.000	0.000
38	A	63	HIS	0	0.018	0.014	26.986	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	64	GLY	0	0.034	0.015	24.914	0.015	0.015	0.000	0.000	0.000	0.000
40	A	65	TYR	0	-0.060	-0.026	22.507	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	66	ALA	0	0.039	0.025	22.726	0.024	0.024	0.000	0.000	0.000	0.000
42	A	67	TYR	0	0.003	-0.019	16.515	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	68	LEU	0	-0.005	0.011	16.363	0.012	0.012	0.000	0.000	0.000	0.000
44	A	69	GLY	0	0.002	-0.009	13.482	0.016	0.016	0.000	0.000	0.000	0.000
45	A	70	LEU	0	-0.003	0.001	8.045	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	71	TYR	0	-0.017	-0.022	10.070	0.279	0.279	0.000	0.000	0.000	0.000
47	A	72	ALA	0	0.022	0.020	9.324	0.047	0.047	0.000	0.000	0.000	0.000
48	A	73	ASP	-1	-0.811	-0.888	11.209	0.555	0.555	0.000	0.000	0.000	0.000
49	A	74	ASN	0	0.007	-0.004	13.891	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	75	GLY	0	0.062	0.025	12.655	0.100	0.100	0.000	0.000	0.000	0.000
51	A	76	SER	0	-0.024	-0.019	11.531	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.885	-0.940	8.414	0.864	0.864	0.000	0.000	0.000	0.000
53	A	78	PRO	0	0.032	0.026	10.734	0.234	0.234	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.011	0.009	12.696	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	80	ILE	0	-0.026	-0.007	10.781	0.224	0.224	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.807	0.901	5.574	-1.470	-1.410	-0.001	-0.006	-0.053	0.000
57	A	82	ALA	0	-0.013	-0.009	6.510	0.724	0.724	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.040	0.010	9.178	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	84	VAL	0	-0.016	0.004	12.911	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	85	ASN	0	-0.018	-0.014	15.969	0.008	0.008	0.000	0.000	0.000	0.000
61	A	86	GLN	0	0.032	0.009	19.677	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	87	LYS	1	0.804	0.918	22.509	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	88	GLY	0	0.013	0.012	20.369	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	89	LEU	0	-0.059	-0.005	16.105	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.026	-0.001	13.751	0.061	0.061	0.000	0.000	0.000	0.000
66	A	91	VAL	0	-0.024	-0.020	10.395	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	92	VAL	0	0.006	0.012	6.140	0.290	0.290	0.000	0.000	0.000	0.000
68	A	93	ALA	0	0.011	0.004	5.764	-0.440	-0.440	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.008	-0.004	2.606	0.547	1.692	1.071	-0.687	-1.529	-0.002
70	A	95	GLU	-1	-0.749	-0.841	3.304	-1.399	-1.253	0.014	0.290	-0.449	0.000
71	A	96	ALA	0	0.061	0.036	5.289	-1.180	-1.209	-0.001	-0.003	0.033	0.000
72	A	97	SER	0	-0.035	-0.066	6.014	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.016	-0.015	8.190	0.143	0.143	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.007	0.033	10.928	0.117	0.117	0.000	0.000	0.000	0.000
75	A	100	PRO	0	0.055	0.018	12.909	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.991	0.973	13.033	0.132	0.132	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.017	0.007	15.103	0.038	0.038	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.023	0.001	16.805	0.021	0.021	0.000	0.000	0.000	0.000
79	A	104	ARG	1	0.793	0.885	9.381	0.601	0.601	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.041	0.019	11.983	0.052	0.052	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.816	-0.885	12.905	0.219	0.219	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.014	0.013	16.572	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	108	ALA	0	0.008	0.010	18.021	0.009	0.009	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.807	0.854	18.210	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	110	HIS	0	0.103	0.043	16.033	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	111	GLY	0	-0.041	-0.018	14.145	0.111	0.111	0.000	0.000	0.000	0.000
87	A	112	VAL	0	0.001	-0.001	13.523	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	113	LEU	0	0.025	0.020	9.294	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	114	THR	0	0.057	0.010	13.473	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	115	ARG	1	0.911	0.968	16.191	-0.202	-0.202	0.000	0.000	0.000	0.000
91	A	116	LEU	0	-0.042	-0.016	13.705	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	117	LEU	0	-0.008	0.006	13.948	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.785	0.891	17.639	-0.217	-0.217	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.833	-0.920	21.098	0.163	0.163	0.000	0.000	0.000	0.000
95	A	120	TYR	0	-0.042	-0.028	20.037	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.029	-0.003	21.042	0.026	0.026	0.000	0.000	0.000	0.000
97	A	122	SER	0	0.017	-0.010	21.233	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	123	LEU	0	0.008	-0.012	16.506	0.002	0.002	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.798	-0.873	20.281	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.816	-0.870	23.156	0.065	0.065	0.000	0.000	0.000	0.000
101	A	126	VAL	0	-0.037	-0.020	17.424	0.004	0.004	0.000	0.000	0.000	0.000
102	A	127	ALA	0	-0.025	-0.025	20.889	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	128	SER	0	-0.027	-0.016	22.036	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	129	ALA	0	0.014	0.013	22.912	0.001	0.001	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.013	0.015	20.267	0.007	0.007	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.815	-0.887	20.986	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	132	LYS	1	0.847	0.925	23.304	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.048	-0.013	18.488	0.017	0.017	0.000	0.000	0.000	0.000
109	A	134	PHE	0	0.043	-0.005	15.314	0.030	0.030	0.000	0.000	0.000	0.000
110	A	135	ALA	0	0.037	0.037	18.241	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	136	GLN	0	-0.011	-0.006	20.156	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	137	ALA	0	-0.046	-0.018	15.404	0.033	0.033	0.000	0.000	0.000	0.000
113	A	138	ARG	1	0.848	0.954	10.830	-0.488	-0.488	0.000	0.000	0.000	0.000
114	A	139	PRO	0	0.011	0.007	12.649	0.011	0.011	0.000	0.000	0.000	0.000
115	A	140	VAL	0	-0.086	-0.051	7.748	0.116	0.116	0.000	0.000	0.000	0.000
116	A	141	PHE	0	0.012	0.029	6.013	-0.123	-0.123	0.000	0.000	0.000	0.000
117	A	142	LEU	0	-0.018	-0.018	7.221	0.329	0.329	0.000	0.000	0.000	0.000
118	A	143	LEU	0	0.009	0.007	8.237	-0.208	-0.208	0.000	0.000	0.000	0.000
119	A	144	LEU	0	0.015	0.001	9.851	0.162	0.162	0.000	0.000	0.000	0.000
120	A	145	ALA	0	0.000	-0.004	12.914	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.749	-0.874	15.457	0.037	0.037	0.000	0.000	0.000	0.000
122	A	147	ALA	0	0.033	0.013	18.960	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	148	GLY	0	-0.008	0.015	21.820	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	149	GLY	0	-0.037	-0.029	19.806	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	150	LEU	0	0.004	0.012	14.312	0.014	0.014	0.000	0.000	0.000	0.000
126	A	151	MET	0	-0.009	-0.020	14.653	0.007	0.007	0.000	0.000	0.000	0.000
127	A	152	GLN	0	0.019	0.025	10.997	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	153	VAL	0	-0.018	-0.017	11.780	0.071	0.071	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.783	-0.867	11.306	-0.935	-0.935	0.000	0.000	0.000	0.000
130	A	155	ILE	0	0.017	0.013	12.023	0.071	0.071	0.000	0.000	0.000	0.000
131	A	156	GLY	0	0.056	0.035	12.994	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	157	GLN	0	-0.050	-0.045	15.620	0.024	0.024	0.000	0.000	0.000	0.000
133	A	158	HIS	1	0.869	0.913	17.731	0.175	0.175	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.008	0.030	19.769	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	160	ARG	1	0.829	0.891	19.500	0.207	0.207	0.000	0.000	0.000	0.000
136	A	161	TYR	0	-0.055	-0.067	16.605	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.874	0.925	16.244	0.308	0.308	0.000	0.000	0.000	0.000
138	A	163	LEU	0	0.015	0.005	15.836	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	164	ILE	0	-0.005	-0.004	15.543	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	165	ARG	1	0.808	0.887	16.409	0.088	0.088	0.000	0.000	0.000	0.000
141	A	166	GLN	0	0.059	0.019	17.604	0.014	0.014	0.000	0.000	0.000	0.000
142	A	167	GLN	0	0.018	-0.005	19.256	0.010	0.010	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.025	-0.002	21.790	0.028	0.028	0.000	0.000	0.000	0.000
144	A	169	GLY	0	0.031	0.035	20.378	0.003	0.003	0.000	0.000	0.000	0.000
145	A	170	THR	0	0.030	0.015	15.875	0.017	0.017	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.014	-0.009	13.028	0.006	0.006	0.000	0.000	0.000	0.000
147	A	172	ALA	0	0.011	-0.002	9.912	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	173	HIS	1	0.798	0.885	6.543	2.188	2.188	0.000	0.000	0.000	0.000
149	A	174	THR	0	0.017	0.003	4.645	-0.767	-0.599	-0.001	-0.041	-0.126	0.000
150	A	175	ASN	0	0.000	0.004	1.943	-7.140	-8.733	9.133	-4.086	-3.454	-0.039
151	A	176	HIS	0	0.042	0.050	5.093	0.322	0.434	-0.001	-0.008	-0.102	0.000
152	A	177	TYR	0	-0.031	-0.048	8.887	-0.120	-0.120	0.000	0.000	0.000	0.000
153	A	178	ALA	0	0.002	0.011	12.102	0.030	0.030	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.774	-0.862	14.523	-0.268	-0.268	0.000	0.000	0.000	0.000
155	A	180	THR	0	0.011	-0.014	16.608	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.015	-0.005	17.640	0.034	0.034	0.000	0.000	0.000	0.000
157	A	182	LEU	0	-0.070	-0.017	15.159	0.046	0.046	0.000	0.000	0.000	0.000
158	A	183	LEU	0	0.001	-0.006	14.572	0.020	0.020	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.800	-0.865	18.641	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	185	GLY	0	0.026	0.010	20.207	0.025	0.025	0.000	0.000	0.000	0.000
161	A	186	ALA	0	-0.020	-0.002	18.929	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	187	GLN	0	0.042	0.033	12.575	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	188	THR	0	-0.031	-0.019	12.974	0.043	0.043	0.000	0.000	0.000	0.000
164	A	189	ILE	0	0.002	-0.001	10.439	-0.120	-0.120	0.000	0.000	0.000	0.000
165	A	190	GLY	0	0.025	0.025	8.875	0.098	0.098	0.000	0.000	0.000	0.000
166	A	191	PRO	0	0.027	-0.001	9.082	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	192	SER	0	0.024	-0.001	6.700	0.098	0.098	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.023	-0.039	5.540	-0.469	-0.469	0.000	0.000	0.000	0.000
169	A	194	GLN	0	-0.030	-0.026	6.422	-0.321	-0.321	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.058	0.028	10.091	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.862	0.903	2.615	2.106	3.541	0.287	-0.699	-1.023	0.000
172	A	197	LEU	0	-0.059	-0.023	8.606	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.865	-0.923	9.742	-0.427	-0.427	0.000	0.000	0.000	0.000
174	A	199	ARG	1	0.845	0.907	11.281	0.350	0.350	0.000	0.000	0.000	0.000
175	A	200	ILE	0	0.012	-0.011	8.850	0.070	0.070	0.000	0.000	0.000	0.000
176	A	201	ARG	1	0.857	0.947	11.755	0.947	0.947	0.000	0.000	0.000	0.000
177	A	202	PHE	0	0.055	0.030	14.369	0.077	0.077	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.027	-0.014	13.137	0.059	0.059	0.000	0.000	0.000	0.000
179	A	204	LEU	0	-0.050	-0.028	13.135	0.050	0.050	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.911	-0.968	16.819	-0.382	-0.382	0.000	0.000	0.000	0.000
181	A	206	GLN	0	-0.082	-0.031	19.473	0.059	0.059	0.000	0.000	0.000	0.000
182	A	207	HIS	0	-0.067	-0.041	20.320	0.040	0.040	0.000	0.000	0.000	0.000
183	A	208	PRO	0	-0.009	-0.001	21.738	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	209	ALA	0	-0.001	0.006	22.112	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	210	HIS	1	0.802	0.884	17.883	0.252	0.252	0.000	0.000	0.000	0.000
186	A	211	THR	0	0.051	0.014	19.009	0.023	0.023	0.000	0.000	0.000	0.000
187	A	212	LEU	0	0.024	0.005	15.467	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	213	SER	0	0.005	-0.004	16.899	0.014	0.014	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.808	-0.871	17.372	-0.216	-0.216	0.000	0.000	0.000	0.000
190	A	215	PHE	0	0.048	0.001	13.309	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.921	-0.962	12.829	0.114	0.114	0.000	0.000	0.000	0.000
192	A	217	ARG	1	0.982	1.006	13.615	0.023	0.023	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.033	-0.007	12.576	0.001	0.001	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.059	-0.044	9.412	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	220	ARG	1	0.845	0.897	9.588	-0.182	-0.182	0.000	0.000	0.000	0.000
196	A	221	ASP	-1	-0.717	-0.831	12.025	-0.184	-0.184	0.000	0.000	0.000	0.000
197	A	222	ARG	1	0.798	0.870	11.637	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	223	HIS	0	-0.014	0.006	13.978	0.003	0.003	0.000	0.000	0.000	0.000
199	A	224	ASP	-1	-0.856	-0.939	13.555	-0.210	-0.210	0.000	0.000	0.000	0.000
200	A	225	GLY	0	0.028	0.018	13.634	0.016	0.016	0.000	0.000	0.000	0.000
201	A	226	PRO	0	0.003	0.006	13.209	0.026	0.026	0.000	0.000	0.000	0.000
202	A	227	ASP	-1	-0.752	-0.876	9.737	0.251	0.251	0.000	0.000	0.000	0.000
203	A	228	ASN	0	0.011	0.005	8.797	0.093	0.093	0.000	0.000	0.000	0.000
204	A	229	SER	0	-0.009	0.016	10.105	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	230	LEU	0	-0.002	-0.013	7.337	0.104	0.104	0.000	0.000	0.000	0.000
206	A	231	TRP	0	-0.025	0.012	6.603	0.219	0.219	0.000	0.000	0.000	0.000
207	A	232	ARG	1	0.790	0.902	2.697	-6.801	-5.805	0.868	-0.741	-1.124	0.010
208	A	233	SER	0	-0.009	-0.037	8.806	0.017	0.017	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.032	0.043	10.558	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	235	ARG	1	0.741	0.839	9.118	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-0.877	-0.920	5.852	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	237	HIS	0	-0.006	-0.011	7.887	0.063	0.063	0.000	0.000	0.000	0.000
213	A	238	THR	0	0.020	-0.002	5.524	0.121	0.121	0.000	0.000	0.000	0.000
214	A	239	LEU	0	-0.016	0.009	6.997	-0.186	-0.186	0.000	0.000	0.000	0.000
215	A	240	ALA	0	-0.015	0.005	7.281	-0.147	-0.147	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.054	0.030	6.878	0.344	0.344	0.000	0.000	0.000	0.000
217	A	242	TRP	0	-0.006	0.003	8.292	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	243	ARG	1	0.875	0.927	9.623	-0.447	-0.447	0.000	0.000	0.000	0.000
219	A	244	ILE	0	-0.004	-0.005	12.325	0.054	0.054	0.000	0.000	0.000	0.000
220	A	245	ALA	0	0.035	0.022	14.884	-0.066	-0.066	0.000	0.000	0.000	0.000
221	A	246	LEU	0	-0.034	-0.007	15.962	0.037	0.037	0.000	0.000	0.000	0.000
222	A	247	PRO	0	0.039	0.018	19.968	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.016	0.000	23.611	0.012	0.012	0.000	0.000	0.000	0.000
224	A	249	GLY	0	-0.008	-0.001	26.041	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	250	ALA	0	-0.013	0.002	26.604	0.003	0.003	0.000	0.000	0.000	0.000
226	A	251	PRO	0	-0.001	-0.009	25.213	0.003	0.003	0.000	0.000	0.000	0.000
227	A	252	PRO	0	-0.010	0.009	19.669	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	253	ARG	1	0.864	0.903	19.983	-0.101	-0.101	0.000	0.000	0.000	0.000
229	A	254	LEU	0	-0.039	-0.006	13.643	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	255	GLN	0	-0.032	-0.036	15.654	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	256	LEU	0	-0.043	-0.024	10.878	0.055	0.055	0.000	0.000	0.000	0.000
232	A	257	THR	0	0.013	-0.001	11.714	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	258	LEU	0	-0.062	-0.036	11.332	0.212	0.212	0.000	0.000	0.000	0.000
234	A	259	ALA	0	0.039	0.010	11.405	-0.148	-0.148	0.000	0.000	0.000	0.000
235	A	260	ASN	0	-0.031	-0.017	12.518	0.138	0.138	0.000	0.000	0.000	0.000
236	A	261	PRO	0	0.062	0.031	12.503	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	262	GLY	0	-0.003	-0.008	15.320	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	263	ARG	1	0.851	0.932	17.898	-0.377	-0.377	0.000	0.000	0.000	0.000
239	A	264	ALA	0	0.040	0.029	18.207	0.017	0.017	0.000	0.000	0.000	0.000
240	A	265	GLU	-1	-0.794	-0.868	14.615	0.418	0.418	0.000	0.000	0.000	0.000
241	A	266	ARG	1	0.794	0.891	16.352	-0.379	-0.379	0.000	0.000	0.000	0.000
242	A	267	ASP	-1	-0.751	-0.855	15.888	0.443	0.443	0.000	0.000	0.000	0.000
243	A	268	GLY	0	-0.044	-0.018	17.383	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.794	-0.864	18.101	0.178	0.178	0.000	0.000	0.000	0.000
245	A	270	TYR	0	-0.020	-0.015	17.607	0.011	0.011	0.000	0.000	0.000	0.000
246	A	271	ALA	0	0.050	0.039	20.990	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	272	LEU	0	-0.041	-0.027	18.432	0.015	0.015	0.000	0.000	0.000	0.000
248	A	273	ASP	-1	-0.786	-0.891	23.033	0.120	0.120	0.000	0.000	0.000	0.000
249	A	274	SER	0	0.032	-0.010	26.706	0.010	0.010	0.000	0.000	0.000	0.000
250	A	275	ALA	0	-0.015	0.004	29.067	0.003	0.003	0.000	0.000	0.000	0.000
251	A	276	PHE	0	-0.016	-0.008	20.865	0.016	0.016	0.000	0.000	0.000	0.000
252	A	277	TRP	0	-0.020	-0.030	19.511	0.032	0.032	0.000	0.000	0.000	0.000
253	A	278	ALA	0	0.004	0.014	26.091	0.006	0.006	0.000	0.000	0.000	0.000
254	A	279	GLN	0	-0.082	-0.021	24.646	0.000	0.000	0.000	0.000	0.000	0.000
255	A	280	PRO	0	0.020	-0.006	27.344	0.010	0.010	0.000	0.000	0.000	0.000
256	A	281	ALA	0	0.002	0.013	23.849	0.013	0.013	0.000	0.000	0.000	0.000
257	A	282	ARG	1	0.962	0.983	22.821	-0.259	-0.259	0.000	0.000	0.000	0.000
258	A	283	THR	0	-0.009	-0.005	18.572	0.027	0.027	0.000	0.000	0.000	0.000
259	A	284	LEU	0	-0.024	-0.008	19.211	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	285	LEU	0	0.004	0.018	15.454	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	286	PRO	0	0.020	0.008	16.737	0.068	0.068	0.000	0.000	0.000	0.000
262	A	287	LYS	1	1.005	1.005	19.261	-0.253	-0.253	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:CYS)