FMO DATABASE

FMODB ID: K3JZ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3490278.669987
FMO2-HF: Nuclear repulsion	3391513.584479
FMO2-HF: Total energy	-98765.085509
FMO2-MP2: Total energy	-99059.046696

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.
-24.485	-25.904	37.884	-15.577	-20.889	-0.08

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 : -0.079 / q_NPA : -0.022

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	-0.030	-0.009	3.177	-0.269	1.555	0.048	-0.687	-1.185	0.002
4	A	29	TRP	0	-0.005	-0.018	5.606	0.126	0.126	0.000	0.000	0.000	0.000
5	A	30	GLY	0	0.026	0.021	9.336	0.124	0.124	0.000	0.000	0.000	0.000
6	A	31	ALA	0	0.020	0.009	12.592	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.039	0.014	16.365	0.028	0.028	0.000	0.000	0.000	0.000
8	A	33	GLY	0	0.103	0.057	19.355	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	34	THR	0	-0.040	-0.025	22.855	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.033	0.027	20.028	0.004	0.004	0.000	0.000	0.000	0.000
11	A	36	SER	0	-0.071	-0.054	19.382	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	37	MET	0	-0.020	-0.006	21.282	0.020	0.020	0.000	0.000	0.000	0.000
13	A	38	GLU	-1	-0.873	-0.935	20.811	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	39	GLY	0	0.029	0.017	21.599	0.011	0.011	0.000	0.000	0.000	0.000
15	A	40	SER	0	-0.025	-0.007	17.398	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.013	0.014	14.824	0.031	0.031	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.036	-0.017	9.735	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	43	ALA	0	0.009	0.001	9.207	0.169	0.169	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.832	0.910	2.872	-4.232	-3.392	0.274	-0.211	-0.904	0.000
20	A	45	ASN	0	-0.009	-0.005	3.836	0.441	0.854	0.001	-0.112	-0.302	0.000
21	A	46	ARG	1	0.794	0.865	2.197	-5.833	-6.942	10.829	-4.966	-4.753	-0.024
22	A	47	ASP	-1	-0.745	-0.859	2.453	2.508	-0.074	8.391	-1.412	-4.398	-0.023
23	A	48	TRP	0	-0.048	-0.035	3.140	-3.894	-2.395	0.339	-0.637	-1.201	-0.007
24	A	49	LYS	1	0.930	0.969	5.865	-0.217	-0.217	0.000	0.000	0.000	0.000
25	A	50	PRO	0	0.032	0.022	9.562	0.098	0.098	0.000	0.000	0.000	0.000
26	A	51	ASP	-1	-0.870	-0.932	11.487	0.413	0.413	0.000	0.000	0.000	0.000
27	A	52	HIS	0	-0.024	0.002	8.532	0.290	0.290	0.000	0.000	0.000	0.000
28	A	53	ALA	0	-0.027	-0.003	13.191	0.037	0.037	0.000	0.000	0.000	0.000
29	A	54	GLN	0	-0.031	-0.051	8.407	0.500	0.500	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.013	-0.050	12.572	-0.123	-0.123	0.000	0.000	0.000	0.000
31	A	56	LEU	0	-0.009	0.015	14.138	0.070	0.070	0.000	0.000	0.000	0.000
32	A	57	ARG	1	0.806	0.884	15.722	-0.539	-0.539	0.000	0.000	0.000	0.000
33	A	58	LEU	0	0.018	0.034	17.852	0.020	0.020	0.000	0.000	0.000	0.000
34	A	59	LEU	0	-0.068	-0.044	18.470	0.002	0.002	0.000	0.000	0.000	0.000
35	A	60	HIS	0	0.020	-0.009	22.029	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.044	-0.015	22.926	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.837	-0.909	25.211	0.126	0.126	0.000	0.000	0.000	0.000
38	A	63	HIS	0	-0.013	-0.006	27.346	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	64	GLY	0	0.075	0.030	24.973	0.006	0.006	0.000	0.000	0.000	0.000
40	A	65	TYR	0	-0.080	-0.030	22.613	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	66	ALA	0	0.060	0.037	23.055	0.016	0.016	0.000	0.000	0.000	0.000
42	A	67	TYR	0	-0.016	-0.036	17.001	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	68	LEU	0	-0.002	0.014	16.388	0.018	0.018	0.000	0.000	0.000	0.000
44	A	69	GLY	0	-0.006	-0.011	13.986	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	70	LEU	0	-0.022	-0.001	8.342	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	71	TYR	0	0.001	-0.014	10.206	0.256	0.256	0.000	0.000	0.000	0.000
47	A	72	ALA	0	0.008	0.015	9.570	0.085	0.085	0.000	0.000	0.000	0.000
48	A	73	ASP	-1	-0.789	-0.859	11.659	0.489	0.489	0.000	0.000	0.000	0.000
49	A	74	ASN	0	0.017	0.009	14.347	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	75	GLY	0	0.049	0.024	13.191	0.093	0.093	0.000	0.000	0.000	0.000
51	A	76	SER	0	0.002	-0.004	11.971	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.930	-0.965	9.071	0.471	0.471	0.000	0.000	0.000	0.000
53	A	78	PRO	0	0.043	0.037	10.758	0.234	0.234	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.004	-0.001	12.678	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	80	ILE	0	-0.015	-0.008	11.584	0.146	0.146	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.858	0.928	6.198	-1.363	-1.363	0.000	0.000	0.000	0.000
57	A	82	ALA	0	-0.003	-0.014	7.419	0.224	0.224	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.062	0.022	9.568	0.014	0.014	0.000	0.000	0.000	0.000
59	A	84	VAL	0	-0.002	0.004	13.011	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	85	ASN	0	-0.021	-0.017	15.890	0.015	0.015	0.000	0.000	0.000	0.000
61	A	86	GLN	0	0.030	0.009	19.526	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	87	LYS	1	0.851	0.950	22.451	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	88	GLY	0	0.038	0.026	20.331	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	89	LEU	0	-0.039	0.009	16.029	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.019	-0.009	13.399	0.054	0.054	0.000	0.000	0.000	0.000
66	A	91	VAL	0	0.003	-0.001	10.704	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	92	VAL	0	-0.008	0.003	6.113	0.200	0.200	0.000	0.000	0.000	0.000
68	A	93	ALA	0	0.006	0.000	6.452	-0.308	-0.308	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.021	-0.019	2.851	0.525	1.354	0.214	-0.265	-0.779	0.000
70	A	95	GLU	-1	-0.774	-0.855	3.651	-1.109	-0.737	0.006	-0.018	-0.359	0.000
71	A	96	ALA	0	0.064	0.025	5.703	-1.032	-1.032	0.000	0.000	0.000	0.000
72	A	97	SER	0	-0.019	-0.057	6.333	0.054	0.054	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.032	-0.016	8.535	0.123	0.123	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.004	0.021	10.876	0.119	0.119	0.000	0.000	0.000	0.000
75	A	100	PRO	0	0.052	0.009	12.852	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.986	0.973	12.681	0.070	0.070	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.036	-0.005	14.541	0.025	0.025	0.000	0.000	0.000	0.000
78	A	103	LEU	0	0.017	0.011	17.194	0.021	0.021	0.000	0.000	0.000	0.000
79	A	104	ARG	1	0.790	0.902	9.150	0.477	0.477	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.038	0.013	12.194	0.046	0.046	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.803	-0.871	13.452	0.133	0.133	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.005	0.006	17.198	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	108	ALA	0	0.002	0.006	18.294	0.009	0.009	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.785	0.840	18.742	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	110	HIS	0	0.115	0.048	16.711	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	111	GLY	0	-0.043	-0.019	14.698	0.074	0.074	0.000	0.000	0.000	0.000
87	A	112	VAL	0	-0.020	-0.021	13.980	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	113	LEU	0	0.005	0.002	9.312	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	114	THR	0	0.046	0.014	13.785	0.003	0.003	0.000	0.000	0.000	0.000
90	A	115	ARG	1	0.918	0.971	16.795	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	116	LEU	0	-0.006	0.000	14.341	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	117	LEU	0	0.000	0.005	14.246	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.794	0.887	17.931	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.874	-0.921	21.284	0.081	0.081	0.000	0.000	0.000	0.000
95	A	120	TYR	0	-0.034	-0.013	20.170	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	121	GLY	0	-0.022	-0.027	21.031	0.017	0.017	0.000	0.000	0.000	0.000
97	A	122	SER	0	0.004	-0.020	21.551	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	123	LEU	0	0.023	-0.004	16.735	0.000	0.000	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.806	-0.871	20.583	-0.118	-0.118	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.832	-0.883	23.318	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	126	VAL	0	-0.045	-0.032	17.840	0.004	0.004	0.000	0.000	0.000	0.000
102	A	127	ALA	0	-0.042	-0.038	21.266	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.003	0.022	22.476	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	129	ALA	0	-0.035	-0.009	23.649	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.081	0.033	20.514	0.009	0.009	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.854	-0.899	21.096	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	132	LYS	1	0.867	0.919	22.708	0.047	0.047	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.037	-0.007	18.567	0.014	0.014	0.000	0.000	0.000	0.000
109	A	134	PHE	0	0.043	-0.017	15.524	0.016	0.016	0.000	0.000	0.000	0.000
110	A	135	ALA	0	0.003	0.034	18.442	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	136	GLN	0	-0.006	-0.006	20.363	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	137	ALA	0	-0.050	-0.021	15.478	0.033	0.033	0.000	0.000	0.000	0.000
113	A	138	ARG	1	0.880	0.979	10.717	-0.291	-0.291	0.000	0.000	0.000	0.000
114	A	139	PRO	0	0.027	0.010	12.773	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	140	VAL	0	-0.107	-0.057	7.920	0.118	0.118	0.000	0.000	0.000	0.000
116	A	141	PHE	0	-0.009	0.019	5.957	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	142	LEU	0	-0.007	0.002	7.251	0.209	0.209	0.000	0.000	0.000	0.000
118	A	143	LEU	0	0.010	0.004	8.404	-0.139	-0.139	0.000	0.000	0.000	0.000
119	A	144	LEU	0	0.015	-0.005	10.168	0.087	0.087	0.000	0.000	0.000	0.000
120	A	145	ALA	0	-0.002	-0.007	13.126	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.773	-0.889	15.299	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	147	ALA	0	0.041	0.030	18.827	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	148	GLY	0	-0.027	-0.005	21.764	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	149	GLY	0	-0.019	-0.019	19.704	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	150	LEU	0	-0.026	0.000	14.125	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	151	MET	0	0.002	-0.011	14.853	0.022	0.022	0.000	0.000	0.000	0.000
127	A	152	GLN	0	-0.014	0.001	10.908	-0.135	-0.135	0.000	0.000	0.000	0.000
128	A	153	VAL	0	-0.029	-0.023	12.044	0.060	0.060	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.794	-0.879	11.421	-0.908	-0.908	0.000	0.000	0.000	0.000
130	A	155	ILE	0	0.021	0.013	12.314	0.061	0.061	0.000	0.000	0.000	0.000
131	A	156	GLY	0	0.062	0.037	13.407	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	157	GLN	0	-0.053	-0.054	15.733	0.018	0.018	0.000	0.000	0.000	0.000
133	A	158	HIS	1	0.861	0.913	18.180	0.171	0.171	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.040	0.029	19.648	0.006	0.006	0.000	0.000	0.000	0.000
135	A	160	ARG	1	0.836	0.911	19.420	0.209	0.209	0.000	0.000	0.000	0.000
136	A	161	TYR	0	-0.033	-0.049	16.695	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.885	0.953	16.427	0.339	0.339	0.000	0.000	0.000	0.000
138	A	163	LEU	0	0.015	-0.006	16.021	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	164	ILE	0	-0.021	-0.009	15.517	0.011	0.011	0.000	0.000	0.000	0.000
140	A	165	ARG	1	0.855	0.904	17.018	0.144	0.144	0.000	0.000	0.000	0.000
141	A	166	GLN	0	0.070	0.046	17.885	0.033	0.033	0.000	0.000	0.000	0.000
142	A	167	GLN	0	-0.001	-0.023	19.464	0.006	0.006	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.023	-0.011	21.814	0.024	0.024	0.000	0.000	0.000	0.000
144	A	169	GLY	0	0.035	0.036	20.418	0.011	0.011	0.000	0.000	0.000	0.000
145	A	170	THR	0	-0.003	0.001	15.644	0.001	0.001	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.001	-0.003	12.927	0.010	0.010	0.000	0.000	0.000	0.000
147	A	172	ALA	0	0.019	0.000	10.038	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	173	HIS	1	0.799	0.898	6.440	2.146	2.146	0.000	0.000	0.000	0.000
149	A	174	THR	0	0.008	0.003	4.506	-0.806	-0.618	-0.001	-0.041	-0.146	0.000
150	A	175	ASN	0	0.002	-0.001	1.852	-5.241	-9.831	12.358	-4.496	-3.271	-0.042
151	A	176	HIS	0	0.077	0.069	5.005	0.247	0.373	-0.001	-0.012	-0.113	0.000
152	A	177	TYR	0	-0.038	-0.038	8.756	-0.098	-0.098	0.000	0.000	0.000	0.000
153	A	178	ALA	0	-0.017	-0.002	11.997	0.035	0.035	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.755	-0.853	14.143	-0.266	-0.266	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.003	-0.022	16.822	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.015	-0.007	17.797	0.036	0.036	0.000	0.000	0.000	0.000
157	A	182	LEU	0	-0.088	-0.027	15.506	0.044	0.044	0.000	0.000	0.000	0.000
158	A	183	LEU	0	0.017	-0.003	14.509	0.004	0.004	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.802	-0.871	18.910	-0.158	-0.158	0.000	0.000	0.000	0.000
160	A	185	GLY	0	0.018	0.015	19.938	0.024	0.024	0.000	0.000	0.000	0.000
161	A	186	ALA	0	-0.031	-0.007	18.734	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	187	GLN	0	0.028	0.034	12.577	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	188	THR	0	-0.016	-0.014	13.073	0.051	0.051	0.000	0.000	0.000	0.000
164	A	189	ILE	0	0.000	0.005	10.095	-0.108	-0.108	0.000	0.000	0.000	0.000
165	A	190	GLY	0	0.014	0.016	8.745	0.098	0.098	0.000	0.000	0.000	0.000
166	A	191	PRO	0	0.059	0.007	9.482	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	192	SER	0	0.034	0.004	6.564	0.241	0.241	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.028	-0.039	5.502	-0.297	-0.297	0.000	0.000	0.000	0.000
169	A	194	GLN	0	-0.047	-0.032	6.360	-0.320	-0.320	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.053	0.024	10.011	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.848	0.881	2.517	-0.306	1.374	0.820	-0.945	-1.555	0.001
172	A	197	LEU	0	-0.065	-0.025	8.326	-0.224	-0.224	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.868	-0.938	9.431	-0.346	-0.346	0.000	0.000	0.000	0.000
174	A	199	ARG	1	0.830	0.905	10.750	0.251	0.251	0.000	0.000	0.000	0.000
175	A	200	ILE	0	-0.001	-0.018	8.649	0.026	0.026	0.000	0.000	0.000	0.000
176	A	201	ARG	1	0.920	0.972	11.528	0.816	0.816	0.000	0.000	0.000	0.000
177	A	202	PHE	0	0.062	0.037	14.019	0.059	0.059	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.020	-0.014	12.951	0.038	0.038	0.000	0.000	0.000	0.000
179	A	204	LEU	0	-0.052	-0.025	13.106	0.035	0.035	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.947	-0.973	16.472	-0.372	-0.372	0.000	0.000	0.000	0.000
181	A	206	GLN	0	-0.098	-0.032	19.281	0.059	0.059	0.000	0.000	0.000	0.000
182	A	207	HIS	0	-0.057	-0.035	20.220	0.038	0.038	0.000	0.000	0.000	0.000
183	A	208	PRO	0	0.003	0.000	21.755	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	209	ALA	0	-0.007	0.001	22.057	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	210	HIS	1	0.800	0.878	17.699	0.278	0.278	0.000	0.000	0.000	0.000
186	A	211	THR	0	0.045	0.013	18.924	0.015	0.015	0.000	0.000	0.000	0.000
187	A	212	LEU	0	0.036	0.008	15.312	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	213	SER	0	-0.007	-0.010	16.592	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.802	-0.883	17.175	-0.245	-0.245	0.000	0.000	0.000	0.000
190	A	215	PHE	0	0.067	0.015	12.882	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.945	-0.976	12.883	0.043	0.043	0.000	0.000	0.000	0.000
192	A	217	ARG	1	1.000	1.007	13.626	0.070	0.070	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.035	-0.003	12.233	0.011	0.011	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.043	-0.018	9.057	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	220	ARG	1	0.834	0.881	9.338	-0.145	-0.145	0.000	0.000	0.000	0.000
196	A	221	ASP	-1	-0.746	-0.840	11.488	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	222	ARG	1	0.822	0.887	11.243	-0.243	-0.243	0.000	0.000	0.000	0.000
198	A	223	HIS	0	-0.016	0.003	13.286	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	224	ASP	-1	-0.860	-0.941	12.994	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	225	GLY	0	0.013	0.006	13.175	0.043	0.043	0.000	0.000	0.000	0.000
201	A	226	PRO	0	0.031	0.031	12.651	0.022	0.022	0.000	0.000	0.000	0.000
202	A	227	ASP	-1	-0.761	-0.881	9.607	0.469	0.469	0.000	0.000	0.000	0.000
203	A	228	ASN	0	-0.012	-0.007	8.382	0.301	0.301	0.000	0.000	0.000	0.000
204	A	229	SER	0	0.031	0.032	9.795	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	230	LEU	0	-0.028	-0.027	6.621	0.290	0.290	0.000	0.000	0.000	0.000
206	A	231	TRP	0	-0.031	0.007	5.978	0.213	0.213	0.000	0.000	0.000	0.000
207	A	232	ARG	1	0.791	0.897	2.258	-8.823	-9.732	4.606	-1.775	-1.923	0.013
208	A	233	SER	0	-0.027	-0.045	8.566	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.016	0.029	10.563	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	235	ARG	1	0.780	0.878	9.041	-0.240	-0.240	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-0.888	-0.939	6.009	0.130	0.130	0.000	0.000	0.000	0.000
212	A	237	HIS	0	-0.019	-0.007	8.202	0.042	0.042	0.000	0.000	0.000	0.000
213	A	238	THR	0	0.039	-0.001	5.288	0.262	0.262	0.000	0.000	0.000	0.000
214	A	239	LEU	0	-0.052	-0.019	6.931	-0.324	-0.324	0.000	0.000	0.000	0.000
215	A	240	ALA	0	0.011	0.010	7.551	-0.197	-0.197	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.035	0.027	7.194	0.167	0.167	0.000	0.000	0.000	0.000
217	A	242	TRP	0	-0.026	-0.020	7.772	0.131	0.131	0.000	0.000	0.000	0.000
218	A	243	ARG	1	0.920	0.969	9.258	-0.327	-0.327	0.000	0.000	0.000	0.000
219	A	244	ILE	0	-0.022	-0.005	11.945	0.081	0.081	0.000	0.000	0.000	0.000
220	A	245	ALA	0	0.048	0.028	14.743	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	246	LEU	0	-0.048	-0.025	16.258	0.036	0.036	0.000	0.000	0.000	0.000
222	A	247	PRO	0	0.033	0.020	19.961	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.027	0.001	23.497	0.011	0.011	0.000	0.000	0.000	0.000
224	A	249	GLY	0	-0.024	-0.008	25.996	0.003	0.003	0.000	0.000	0.000	0.000
225	A	250	ALA	0	0.009	0.005	26.323	0.005	0.005	0.000	0.000	0.000	0.000
226	A	251	PRO	0	-0.005	-0.005	24.988	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	252	PRO	0	-0.012	0.011	19.502	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	253	ARG	1	0.868	0.913	19.779	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	254	LEU	0	-0.054	-0.019	13.440	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	255	GLN	0	-0.014	-0.025	15.153	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	256	LEU	0	-0.058	-0.031	11.046	0.017	0.017	0.000	0.000	0.000	0.000
232	A	257	THR	0	0.007	-0.002	11.988	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	258	LEU	0	-0.035	-0.018	11.507	0.156	0.156	0.000	0.000	0.000	0.000
234	A	259	ALA	0	0.041	0.008	11.439	-0.134	-0.134	0.000	0.000	0.000	0.000
235	A	260	ASN	0	-0.027	0.006	12.265	0.206	0.206	0.000	0.000	0.000	0.000
236	A	261	PRO	0	0.090	0.039	12.702	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	262	GLY	0	-0.032	-0.012	15.532	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	263	ARG	1	0.887	0.946	17.986	-0.389	-0.389	0.000	0.000	0.000	0.000
239	A	264	ALA	0	0.024	0.023	18.554	0.012	0.012	0.000	0.000	0.000	0.000
240	A	265	GLU	-1	-0.784	-0.868	14.946	0.402	0.402	0.000	0.000	0.000	0.000
241	A	266	ARG	1	0.786	0.889	16.642	-0.347	-0.347	0.000	0.000	0.000	0.000
242	A	267	ASP	-1	-0.783	-0.878	16.207	0.343	0.343	0.000	0.000	0.000	0.000
243	A	268	GLY	0	-0.047	-0.023	16.778	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.787	-0.864	17.537	0.081	0.081	0.000	0.000	0.000	0.000
245	A	270	TYR	0	-0.036	-0.023	17.390	0.010	0.010	0.000	0.000	0.000	0.000
246	A	271	ALA	0	0.062	0.031	20.798	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	272	LEU	0	-0.042	-0.011	18.100	0.008	0.008	0.000	0.000	0.000	0.000
248	A	273	ASP	-1	-0.800	-0.903	22.703	0.060	0.060	0.000	0.000	0.000	0.000
249	A	274	SER	0	0.014	-0.024	26.423	0.008	0.008	0.000	0.000	0.000	0.000
250	A	275	ALA	0	0.020	0.018	28.938	0.005	0.005	0.000	0.000	0.000	0.000
251	A	276	PHE	0	0.000	0.002	20.794	0.015	0.015	0.000	0.000	0.000	0.000
252	A	277	TRP	0	-0.009	-0.016	19.210	0.025	0.025	0.000	0.000	0.000	0.000
253	A	278	ALA	0	0.000	0.009	25.749	0.004	0.004	0.000	0.000	0.000	0.000
254	A	279	GLN	0	-0.100	-0.025	24.620	0.007	0.007	0.000	0.000	0.000	0.000
255	A	280	PRO	0	0.030	0.000	27.349	0.006	0.006	0.000	0.000	0.000	0.000
256	A	281	ALA	0	0.013	0.019	24.115	0.011	0.011	0.000	0.000	0.000	0.000
257	A	282	ARG	1	0.965	0.976	23.267	-0.195	-0.195	0.000	0.000	0.000	0.000
258	A	283	THR	0	-0.015	-0.015	18.815	0.010	0.010	0.000	0.000	0.000	0.000
259	A	284	LEU	0	-0.010	0.001	19.627	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	285	LEU	0	-0.019	0.012	15.713	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	286	PRO	0	0.029	0.003	17.157	0.053	0.053	0.000	0.000	0.000	0.000
262	A	287	LYS	1	1.023	1.002	19.480	-0.206	-0.206	0.000	0.000	0.000	0.000

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