FMO DATABASE

FMODB ID: Q1Z4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3489731.871945
FMO2-HF: Nuclear repulsion	3390968.398171
FMO2-HF: Total energy	-98763.473774
FMO2-MP2: Total energy	-99057.594181

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.
-22.309	-14.333	26.278	-14.543	-19.707	-0.078

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 : -0.072 / q_NPA : -0.034

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	-0.025	-0.014	3.241	-0.370	1.427	0.043	-0.650	-1.190	0.002
4	A	29	TRP	0	0.012	-0.013	5.825	0.163	0.163	0.000	0.000	0.000	0.000
5	A	30	GLY	0	0.031	0.024	9.547	0.078	0.078	0.000	0.000	0.000	0.000
6	A	31	ALA	0	0.011	0.007	12.786	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.034	0.015	16.560	0.008	0.008	0.000	0.000	0.000	0.000
8	A	33	GLY	0	0.107	0.063	19.549	0.002	0.002	0.000	0.000	0.000	0.000
9	A	34	THR	0	-0.014	-0.015	23.042	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.002	0.011	20.217	0.010	0.010	0.000	0.000	0.000	0.000
11	A	36	SER	0	-0.084	-0.061	19.518	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	37	MET	0	-0.017	-0.007	21.448	0.019	0.019	0.000	0.000	0.000	0.000
13	A	38	GLU	-1	-0.870	-0.939	20.622	-0.112	-0.112	0.000	0.000	0.000	0.000
14	A	39	GLY	0	0.024	0.018	21.742	0.002	0.002	0.000	0.000	0.000	0.000
15	A	40	SER	0	-0.022	-0.008	17.507	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.011	0.015	14.881	0.017	0.017	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.042	-0.014	10.052	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	43	ALA	0	0.012	-0.001	9.217	0.136	0.136	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.822	0.918	2.264	-1.379	-0.632	0.816	-0.404	-1.159	0.004
20	A	45	ASN	0	0.012	-0.001	3.735	0.203	0.627	0.002	-0.118	-0.308	0.000
21	A	46	ARG	1	0.827	0.898	2.181	-6.038	-5.465	7.162	-4.068	-3.667	-0.026
22	A	47	ASP	-1	-0.754	-0.848	2.519	2.549	4.761	3.618	-2.160	-3.670	-0.021
23	A	48	TRP	0	-0.055	-0.043	3.630	-1.134	0.741	0.346	-0.877	-1.344	-0.009
24	A	49	LYS	1	1.000	1.022	6.232	-0.721	-0.721	0.000	0.000	0.000	0.000
25	A	50	PRO	0	0.004	0.018	9.773	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	51	ASP	-1	-0.901	-0.974	11.906	0.548	0.548	0.000	0.000	0.000	0.000
27	A	52	HIS	0	-0.009	0.009	8.522	0.058	0.058	0.000	0.000	0.000	0.000
28	A	53	ALA	0	-0.056	-0.023	13.403	0.041	0.041	0.000	0.000	0.000	0.000
29	A	54	GLN	0	-0.057	-0.070	9.488	0.184	0.184	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.036	-0.041	12.918	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	56	LEU	0	-0.001	0.016	14.471	0.009	0.009	0.000	0.000	0.000	0.000
32	A	57	ARG	1	0.821	0.896	15.945	-0.218	-0.218	0.000	0.000	0.000	0.000
33	A	58	LEU	0	0.027	0.035	17.921	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	59	LEU	0	-0.076	-0.047	18.163	0.011	0.011	0.000	0.000	0.000	0.000
35	A	60	HIS	0	-0.005	-0.025	21.858	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.049	-0.013	22.514	0.005	0.005	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.901	-0.949	24.728	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	63	HIS	0	-0.017	-0.013	26.662	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	64	GLY	0	0.049	0.017	24.562	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	65	TYR	0	-0.082	-0.034	22.688	0.013	0.013	0.000	0.000	0.000	0.000
41	A	66	ALA	0	0.052	0.035	22.918	0.003	0.003	0.000	0.000	0.000	0.000
42	A	67	TYR	0	-0.010	-0.045	17.082	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	68	LEU	0	-0.010	0.012	16.363	0.024	0.024	0.000	0.000	0.000	0.000
44	A	69	GLY	0	-0.019	-0.020	13.908	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	70	LEU	0	-0.018	0.004	8.123	0.014	0.014	0.000	0.000	0.000	0.000
46	A	71	TYR	0	-0.027	-0.031	10.290	0.089	0.089	0.000	0.000	0.000	0.000
47	A	72	ALA	0	0.003	0.016	9.650	0.088	0.088	0.000	0.000	0.000	0.000
48	A	73	ASP	-1	-0.785	-0.884	11.725	0.262	0.262	0.000	0.000	0.000	0.000
49	A	74	ASN	0	0.036	0.029	14.451	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	75	GLY	0	0.051	0.020	13.334	0.055	0.055	0.000	0.000	0.000	0.000
51	A	76	SER	0	0.019	0.000	12.261	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.940	-0.963	9.100	0.088	0.088	0.000	0.000	0.000	0.000
53	A	78	PRO	0	0.021	0.029	10.228	0.066	0.066	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.012	0.005	12.010	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	80	ILE	0	-0.012	-0.008	11.240	0.098	0.098	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.825	0.909	5.874	-0.493	-0.493	0.000	0.000	0.000	0.000
57	A	82	ALA	0	-0.015	-0.024	7.078	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.065	0.021	9.527	0.081	0.081	0.000	0.000	0.000	0.000
59	A	84	VAL	0	-0.001	0.003	12.993	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	85	ASN	0	0.020	0.024	15.910	0.035	0.035	0.000	0.000	0.000	0.000
61	A	86	GLN	0	0.029	0.000	19.545	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	87	LYS	1	0.855	0.952	22.469	0.094	0.094	0.000	0.000	0.000	0.000
63	A	88	GLY	0	0.036	0.028	20.394	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	89	LEU	0	-0.039	0.005	16.152	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.014	-0.010	13.440	0.026	0.026	0.000	0.000	0.000	0.000
66	A	91	VAL	0	0.012	0.005	10.581	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	92	VAL	0	-0.005	0.008	6.106	0.103	0.103	0.000	0.000	0.000	0.000
68	A	93	ALA	0	0.006	-0.005	6.272	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.021	-0.016	2.917	-0.935	-0.085	0.194	-0.281	-0.762	-0.001
70	A	95	GLU	-1	-0.869	-0.948	3.031	0.189	0.744	0.032	-0.029	-0.559	0.000
71	A	96	ALA	0	0.073	0.028	5.045	-0.484	-0.496	-0.001	-0.002	0.016	0.000
72	A	97	SER	0	-0.031	-0.051	6.267	0.138	0.138	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.013	0.010	8.531	0.105	0.105	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.008	0.022	10.877	0.102	0.102	0.000	0.000	0.000	0.000
75	A	100	PRO	0	0.053	0.006	12.846	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.993	0.969	12.923	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.032	0.001	14.359	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	103	LEU	0	0.024	0.013	16.703	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	104	ARG	1	0.880	0.970	9.397	0.168	0.168	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.017	0.010	11.342	0.046	0.046	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.793	-0.858	12.444	-0.089	-0.089	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.008	0.002	16.084	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	108	ALA	0	0.001	0.006	17.588	0.013	0.013	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.781	0.835	17.412	0.106	0.106	0.000	0.000	0.000	0.000
85	A	110	HIS	0	0.110	0.047	15.309	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	111	GLY	0	-0.053	-0.020	13.398	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	112	VAL	0	-0.034	-0.031	13.243	0.008	0.008	0.000	0.000	0.000	0.000
88	A	113	LEU	0	0.020	0.008	8.615	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	114	THR	0	0.039	0.017	12.924	0.011	0.011	0.000	0.000	0.000	0.000
90	A	115	ARG	1	0.943	0.977	15.966	0.187	0.187	0.000	0.000	0.000	0.000
91	A	116	LEU	0	-0.007	-0.001	13.912	0.005	0.005	0.000	0.000	0.000	0.000
92	A	117	LEU	0	0.005	0.001	13.874	0.008	0.008	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.888	0.944	17.863	0.081	0.081	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.852	-0.903	21.037	-0.096	-0.096	0.000	0.000	0.000	0.000
95	A	120	TYR	0	-0.024	-0.009	20.257	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.005	-0.006	21.098	0.000	0.000	0.000	0.000	0.000	0.000
97	A	122	SER	0	0.031	0.013	21.681	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	123	LEU	0	0.024	0.008	17.051	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.819	-0.897	20.735	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.911	-0.964	23.369	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	126	VAL	0	-0.042	-0.030	17.815	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	127	ALA	0	-0.041	-0.038	21.287	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.014	0.029	22.410	0.008	0.008	0.000	0.000	0.000	0.000
104	A	129	ALA	0	-0.038	-0.007	23.545	0.002	0.002	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.081	0.025	20.448	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.895	-0.939	21.070	-0.217	-0.217	0.000	0.000	0.000	0.000
107	A	132	LYS	1	0.916	0.948	22.642	0.164	0.164	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.047	-0.007	18.304	0.002	0.002	0.000	0.000	0.000	0.000
109	A	134	PHE	0	0.040	-0.020	15.202	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	135	ALA	0	-0.008	0.030	18.278	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	136	GLN	0	-0.017	-0.010	19.974	0.023	0.023	0.000	0.000	0.000	0.000
112	A	137	ALA	0	-0.055	-0.027	14.860	0.019	0.019	0.000	0.000	0.000	0.000
113	A	138	ARG	1	0.903	0.987	9.911	0.360	0.360	0.000	0.000	0.000	0.000
114	A	139	PRO	0	0.010	-0.004	12.466	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	140	VAL	0	-0.095	-0.055	7.302	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	141	PHE	0	-0.034	0.021	5.672	0.122	0.122	0.000	0.000	0.000	0.000
117	A	142	LEU	0	-0.006	0.003	7.221	-0.145	-0.145	0.000	0.000	0.000	0.000
118	A	143	LEU	0	0.014	0.005	8.707	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	144	LEU	0	0.014	-0.009	10.351	0.047	0.047	0.000	0.000	0.000	0.000
120	A	145	ALA	0	-0.005	-0.008	13.277	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.791	-0.900	15.451	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	147	ALA	0	0.031	0.034	18.964	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	148	GLY	0	-0.029	-0.017	21.904	0.003	0.003	0.000	0.000	0.000	0.000
124	A	149	GLY	0	-0.009	-0.007	19.890	0.005	0.005	0.000	0.000	0.000	0.000
125	A	150	LEU	0	-0.021	-0.012	14.665	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	151	MET	0	-0.018	-0.014	15.060	0.045	0.045	0.000	0.000	0.000	0.000
127	A	152	GLN	0	-0.006	0.003	10.892	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	153	VAL	0	-0.026	-0.021	11.966	0.092	0.092	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.806	-0.882	11.003	-0.967	-0.967	0.000	0.000	0.000	0.000
130	A	155	ILE	0	0.015	0.010	12.299	0.101	0.101	0.000	0.000	0.000	0.000
131	A	156	GLY	0	0.067	0.022	13.420	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	157	GLN	0	-0.011	-0.007	15.744	0.022	0.022	0.000	0.000	0.000	0.000
133	A	158	HIS	1	0.907	0.952	18.070	0.197	0.197	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.049	0.033	19.443	0.020	0.020	0.000	0.000	0.000	0.000
135	A	160	ARG	1	0.920	0.967	19.386	0.216	0.216	0.000	0.000	0.000	0.000
136	A	161	TYR	0	0.004	-0.008	16.654	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.977	1.010	16.384	0.375	0.375	0.000	0.000	0.000	0.000
138	A	163	LEU	0	0.008	-0.008	15.958	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	164	ILE	0	-0.023	-0.005	15.803	0.033	0.033	0.000	0.000	0.000	0.000
140	A	165	ARG	1	0.907	0.950	16.914	0.226	0.226	0.000	0.000	0.000	0.000
141	A	166	GLN	0	0.073	0.051	18.219	0.044	0.044	0.000	0.000	0.000	0.000
142	A	167	GLN	0	-0.003	-0.021	19.677	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.047	-0.022	22.025	0.018	0.018	0.000	0.000	0.000	0.000
144	A	169	GLY	0	0.064	0.045	20.640	0.017	0.017	0.000	0.000	0.000	0.000
145	A	170	THR	0	-0.030	-0.014	15.887	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	171	LEU	0	0.008	-0.001	13.002	0.011	0.011	0.000	0.000	0.000	0.000
147	A	172	ALA	0	0.015	-0.001	10.243	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	173	HIS	1	0.800	0.907	6.391	2.092	2.092	0.000	0.000	0.000	0.000
149	A	174	THR	0	0.009	0.005	4.473	-0.756	-0.577	-0.001	-0.043	-0.135	0.000
150	A	175	ASN	0	0.026	0.000	1.939	-5.613	-7.746	9.030	-3.702	-3.194	-0.043
151	A	176	HIS	0	0.045	0.043	5.009	0.308	0.441	-0.001	-0.008	-0.123	0.000
152	A	177	TYR	0	-0.021	-0.020	8.761	-0.130	-0.130	0.000	0.000	0.000	0.000
153	A	178	ALA	0	-0.048	-0.016	12.000	0.068	0.068	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.818	-0.929	14.150	-0.273	-0.273	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.026	-0.026	16.790	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.012	0.013	17.801	0.035	0.035	0.000	0.000	0.000	0.000
157	A	182	LEU	0	-0.105	-0.035	15.488	0.029	0.029	0.000	0.000	0.000	0.000
158	A	183	LEU	0	-0.019	-0.037	14.497	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.921	-0.959	18.908	-0.167	-0.167	0.000	0.000	0.000	0.000
160	A	185	GLY	0	-0.001	0.001	19.942	0.025	0.025	0.000	0.000	0.000	0.000
161	A	186	ALA	0	-0.033	-0.009	18.735	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	187	GLN	0	0.070	0.038	12.478	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	188	THR	0	-0.021	-0.012	12.640	0.045	0.045	0.000	0.000	0.000	0.000
164	A	189	ILE	0	0.001	0.001	10.197	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	190	GLY	0	0.011	0.015	8.756	0.086	0.086	0.000	0.000	0.000	0.000
166	A	191	PRO	0	0.055	0.010	9.496	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	192	SER	0	0.029	-0.037	6.425	0.250	0.250	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.013	-0.030	5.542	-0.164	-0.164	0.000	0.000	0.000	0.000
169	A	194	GLN	0	-0.034	-0.002	6.376	-0.395	-0.395	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.050	0.019	10.028	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.854	0.894	2.353	-0.772	-0.177	1.922	-0.690	-1.826	0.000
172	A	197	LEU	0	-0.066	-0.025	8.345	-0.301	-0.301	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.890	-0.969	9.448	-0.150	-0.150	0.000	0.000	0.000	0.000
174	A	199	ARG	1	0.865	0.946	10.727	0.015	0.015	0.000	0.000	0.000	0.000
175	A	200	ILE	0	-0.007	-0.027	8.555	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	201	ARG	1	0.944	0.971	11.529	0.587	0.587	0.000	0.000	0.000	0.000
177	A	202	PHE	0	0.063	0.046	14.019	0.032	0.032	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.035	-0.030	13.127	0.016	0.016	0.000	0.000	0.000	0.000
179	A	204	LEU	0	-0.064	-0.028	13.004	0.011	0.011	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.943	-0.969	16.469	-0.299	-0.299	0.000	0.000	0.000	0.000
181	A	206	GLN	0	-0.093	-0.021	19.373	0.046	0.046	0.000	0.000	0.000	0.000
182	A	207	HIS	0	-0.043	-0.022	20.044	0.033	0.033	0.000	0.000	0.000	0.000
183	A	208	PRO	0	-0.006	-0.001	21.776	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	209	ALA	0	0.004	0.005	22.249	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	210	HIS	1	0.813	0.903	17.907	0.263	0.263	0.000	0.000	0.000	0.000
186	A	211	THR	0	0.032	0.011	19.008	0.013	0.013	0.000	0.000	0.000	0.000
187	A	212	LEU	0	0.046	0.015	15.671	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	213	SER	0	-0.004	-0.005	16.657	0.002	0.002	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.807	-0.927	17.009	-0.200	-0.200	0.000	0.000	0.000	0.000
190	A	215	PHE	0	0.046	0.001	12.477	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.975	-0.988	12.876	0.025	0.025	0.000	0.000	0.000	0.000
192	A	217	ARG	1	0.994	1.003	13.622	0.071	0.071	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.019	0.006	12.091	0.032	0.032	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.064	-0.031	8.847	0.025	0.025	0.000	0.000	0.000	0.000
195	A	220	ARG	1	0.896	0.945	9.340	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	221	ASP	-1	-0.779	-0.869	11.489	0.121	0.121	0.000	0.000	0.000	0.000
197	A	222	ARG	1	0.883	0.928	11.254	-0.344	-0.344	0.000	0.000	0.000	0.000
198	A	223	HIS	0	-0.001	0.010	13.308	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	224	ASP	-1	-0.866	-0.944	13.012	0.247	0.247	0.000	0.000	0.000	0.000
200	A	225	GLY	0	-0.006	-0.006	13.175	0.087	0.087	0.000	0.000	0.000	0.000
201	A	226	PRO	0	0.029	0.019	12.680	0.038	0.038	0.000	0.000	0.000	0.000
202	A	227	ASP	-1	-0.794	-0.914	9.678	1.093	1.093	0.000	0.000	0.000	0.000
203	A	228	ASN	0	-0.038	0.010	8.382	0.554	0.554	0.000	0.000	0.000	0.000
204	A	229	SER	0	0.026	0.039	9.813	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	230	LEU	0	-0.015	-0.024	6.627	0.432	0.432	0.000	0.000	0.000	0.000
206	A	231	TRP	0	-0.045	0.003	5.989	0.197	0.197	0.000	0.000	0.000	0.000
207	A	232	ARG	1	0.799	0.915	2.339	-12.244	-12.063	3.116	-1.511	-1.786	0.016
208	A	233	SER	0	-0.070	-0.065	8.585	-0.178	-0.178	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.028	0.028	10.632	-0.148	-0.148	0.000	0.000	0.000	0.000
210	A	235	ARG	1	0.883	0.947	9.828	-0.865	-0.865	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-0.934	-0.972	5.928	1.593	1.593	0.000	0.000	0.000	0.000
212	A	237	HIS	0	-0.028	-0.014	8.259	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	238	THR	0	0.026	-0.015	5.188	0.339	0.339	0.000	0.000	0.000	0.000
214	A	239	LEU	0	-0.073	-0.028	6.937	-0.296	-0.296	0.000	0.000	0.000	0.000
215	A	240	ALA	0	0.034	0.005	7.548	-0.179	-0.179	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.032	0.027	7.185	0.061	0.061	0.000	0.000	0.000	0.000
217	A	242	TRP	0	-0.023	-0.021	7.808	0.096	0.096	0.000	0.000	0.000	0.000
218	A	243	ARG	1	0.922	0.985	9.294	-0.137	-0.137	0.000	0.000	0.000	0.000
219	A	244	ILE	0	-0.014	-0.003	11.987	0.070	0.070	0.000	0.000	0.000	0.000
220	A	245	ALA	0	0.057	0.025	14.804	-0.047	-0.047	0.000	0.000	0.000	0.000
221	A	246	LEU	0	-0.060	-0.029	16.858	0.026	0.026	0.000	0.000	0.000	0.000
222	A	247	PRO	0	0.021	0.018	20.066	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.040	0.004	23.611	0.006	0.006	0.000	0.000	0.000	0.000
224	A	249	GLY	0	-0.028	-0.008	26.119	0.008	0.008	0.000	0.000	0.000	0.000
225	A	250	ALA	0	0.007	0.004	26.427	0.011	0.011	0.000	0.000	0.000	0.000
226	A	251	PRO	0	-0.022	-0.011	25.064	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	252	PRO	0	0.005	0.019	19.585	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	253	ARG	1	0.900	0.961	19.808	0.059	0.059	0.000	0.000	0.000	0.000
229	A	254	LEU	0	-0.053	-0.016	13.468	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	255	GLN	0	0.020	0.001	15.151	0.008	0.008	0.000	0.000	0.000	0.000
231	A	256	LEU	0	-0.048	-0.030	10.628	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	257	THR	0	0.013	0.026	12.073	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	258	LEU	0	-0.037	-0.023	11.668	0.097	0.097	0.000	0.000	0.000	0.000
234	A	259	ALA	0	0.044	0.018	11.413	-0.076	-0.076	0.000	0.000	0.000	0.000
235	A	260	ASN	0	0.001	0.014	12.485	0.167	0.167	0.000	0.000	0.000	0.000
236	A	261	PRO	0	0.078	0.041	12.972	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	262	GLY	0	-0.019	-0.010	15.739	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	263	ARG	1	0.889	0.944	18.296	-0.321	-0.321	0.000	0.000	0.000	0.000
239	A	264	ALA	0	0.010	0.016	18.555	0.019	0.019	0.000	0.000	0.000	0.000
240	A	265	GLU	-1	-0.825	-0.925	14.877	0.358	0.358	0.000	0.000	0.000	0.000
241	A	266	ARG	1	0.804	0.902	16.624	-0.251	-0.251	0.000	0.000	0.000	0.000
242	A	267	ASP	-1	-0.812	-0.912	16.427	0.213	0.213	0.000	0.000	0.000	0.000
243	A	268	GLY	0	-0.047	-0.024	16.689	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.831	-0.929	17.475	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	270	TYR	0	-0.026	-0.021	17.276	0.015	0.015	0.000	0.000	0.000	0.000
246	A	271	ALA	0	0.053	0.027	20.790	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	272	LEU	0	-0.049	-0.015	18.481	0.008	0.008	0.000	0.000	0.000	0.000
248	A	273	ASP	-1	-0.798	-0.894	22.705	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	274	SER	0	0.024	-0.026	26.421	0.002	0.002	0.000	0.000	0.000	0.000
250	A	275	ALA	0	0.018	0.018	28.941	0.003	0.003	0.000	0.000	0.000	0.000
251	A	276	PHE	0	-0.011	-0.005	20.629	0.009	0.009	0.000	0.000	0.000	0.000
252	A	277	TRP	0	-0.032	-0.021	19.298	0.011	0.011	0.000	0.000	0.000	0.000
253	A	278	ALA	0	0.006	0.010	25.716	0.001	0.001	0.000	0.000	0.000	0.000
254	A	279	GLN	0	-0.069	-0.001	24.462	0.012	0.012	0.000	0.000	0.000	0.000
255	A	280	PRO	0	0.029	0.001	27.273	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	281	ALA	0	0.024	0.022	24.022	0.004	0.004	0.000	0.000	0.000	0.000
257	A	282	ARG	1	0.955	0.970	23.427	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	283	THR	0	-0.012	-0.011	19.319	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	284	LEU	0	-0.018	-0.007	19.759	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	285	LEU	0	-0.033	0.013	15.452	0.002	0.002	0.000	0.000	0.000	0.000
261	A	286	PRO	0	0.023	0.001	17.526	0.024	0.024	0.000	0.000	0.000	0.000
262	A	287	LYS	1	1.031	1.005	19.898	-0.111	-0.111	0.000	0.000	0.000	0.000

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