FMO DATABASE

FMODB ID: K9Y23

Calculation Name: 4IYR-A-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4IYR

Chain ID: A

ChEMBL ID: CHEMBL3308

UniProt ID: P55212

Base Structure: X-ray

Registration Date: 2023-09-20

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3386161.502979
FMO2-HF: Nuclear repulsion	3285523.298078
FMO2-HF: Total energy	-100638.204902
FMO2-MP2: Total energy	-100926.815629

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:31:PHE)

Summations of interaction energy for fragment #1(A:31:PHE)

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.
-0.644	3.208	0.138	-1.152	-2.839	0

Interaction energy analysis for fragmet #1(A:31:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.025

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].
3	A	33	PRO	0	-0.016	-0.002	3.095	-1.345	2.093	0.133	-1.140	-2.431
4	A	34	ALA	0	-0.063	-0.032	3.913	0.043	0.224	0.006	-0.007	-0.181
5	A	35	GLU	-1	-0.910	-0.942	5.014	1.987	2.220	-0.001	-0.005	-0.227
6	A	36	LYS	1	0.918	0.958	7.782	-0.321	-0.321	0.000	0.000	0.000
7	A	37	TYR	0	-0.050	-0.054	10.928	0.141	0.141	0.000	0.000	0.000
8	A	38	LYS	1	0.927	0.968	9.413	-0.907	-0.907	0.000	0.000	0.000
9	A	39	MET	0	-0.034	-0.022	14.574	-0.046	-0.046	0.000	0.000	0.000
10	A	40	ASP	-1	-0.934	-0.959	17.207	0.322	0.322	0.000	0.000	0.000
11	A	41	HIS	0	-0.034	-0.002	17.619	0.013	0.013	0.000	0.000	0.000
12	A	42	ARG	1	0.841	0.906	22.011	-0.137	-0.137	0.000	0.000	0.000
13	A	43	ARG	1	0.831	0.913	25.321	-0.121	-0.121	0.000	0.000	0.000
14	A	44	ARG	1	0.833	0.913	21.796	-0.075	-0.075	0.000	0.000	0.000
15	A	45	GLY	0	0.029	-0.003	23.425	0.009	0.009	0.000	0.000	0.000
16	A	46	ILE	0	0.001	0.009	25.659	-0.008	-0.008	0.000	0.000	0.000
17	A	47	ALA	0	-0.008	0.003	26.615	-0.001	-0.001	0.000	0.000	0.000
18	A	48	LEU	0	-0.022	-0.014	28.637	-0.001	-0.001	0.000	0.000	0.000
19	A	49	ILE	0	0.010	-0.004	30.393	-0.004	-0.004	0.000	0.000	0.000
20	A	50	PHE	0	0.010	0.004	31.426	0.001	0.001	0.000	0.000	0.000
21	A	51	ASN	0	0.024	-0.001	35.050	-0.006	-0.006	0.000	0.000	0.000
22	A	52	HIS	0	-0.013	0.006	37.019	0.001	0.001	0.000	0.000	0.000
23	A	53	GLU	-1	-0.898	-0.942	40.044	-0.003	-0.003	0.000	0.000	0.000
24	A	54	ARG	1	0.890	0.953	42.892	-0.006	-0.006	0.000	0.000	0.000
25	A	55	PHE	0	-0.035	-0.024	40.353	0.001	0.001	0.000	0.000	0.000
26	A	56	PHE	0	0.006	0.006	45.806	0.000	0.000	0.000	0.000	0.000
27	A	57	TRP	0	0.061	0.015	48.174	-0.001	-0.001	0.000	0.000	0.000
28	A	58	HIS	0	-0.017	-0.003	48.993	-0.001	-0.001	0.000	0.000	0.000
29	A	59	LEU	0	-0.044	-0.018	43.483	-0.001	-0.001	0.000	0.000	0.000
30	A	60	THR	0	-0.087	-0.027	46.022	-0.001	-0.001	0.000	0.000	0.000
31	A	61	LEU	0	-0.027	-0.017	41.949	-0.002	-0.002	0.000	0.000	0.000
32	A	62	PRO	0	-0.012	0.012	44.122	0.001	0.001	0.000	0.000	0.000
33	A	63	GLU	-1	-0.847	-0.929	44.698	0.000	0.000	0.000	0.000	0.000
34	A	64	ARG	1	0.791	0.884	36.590	0.004	0.004	0.000	0.000	0.000
35	A	65	ARG	1	0.953	0.964	42.175	0.009	0.009	0.000	0.000	0.000
36	A	66	GLY	0	0.087	0.043	41.767	-0.002	-0.002	0.000	0.000	0.000
37	A	67	THR	0	-0.007	-0.012	38.221	-0.001	-0.001	0.000	0.000	0.000
38	A	68	CYS	0	-0.070	-0.040	38.460	0.001	0.001	0.000	0.000	0.000
39	A	69	ALA	0	0.094	0.068	39.881	0.002	0.002	0.000	0.000	0.000
40	A	70	ASP	-1	-0.788	-0.880	34.883	-0.012	-0.012	0.000	0.000	0.000
41	A	71	ARG	1	0.835	0.908	35.087	-0.008	-0.008	0.000	0.000	0.000
42	A	72	ASP	-1	-0.822	-0.880	35.716	0.010	0.010	0.000	0.000	0.000
43	A	73	ASN	0	-0.025	-0.021	34.636	0.003	0.003	0.000	0.000	0.000
44	A	74	LEU	0	0.043	0.003	29.517	0.000	0.000	0.000	0.000	0.000
45	A	75	THR	0	-0.013	-0.025	31.745	0.004	0.004	0.000	0.000	0.000
46	A	76	ARG	1	0.901	0.950	33.553	0.004	0.004	0.000	0.000	0.000
47	A	77	ARG	1	0.918	0.980	29.444	0.008	0.008	0.000	0.000	0.000
48	A	78	PHE	0	0.036	-0.001	24.780	0.001	0.001	0.000	0.000	0.000
49	A	79	SER	0	0.009	0.005	29.076	0.008	0.008	0.000	0.000	0.000
50	A	80	ASP	-1	-0.932	-0.949	30.409	0.018	0.018	0.000	0.000	0.000
51	A	81	LEU	0	-0.078	-0.035	24.415	0.003	0.003	0.000	0.000	0.000
52	A	82	GLY	0	0.002	0.006	26.153	0.011	0.011	0.000	0.000	0.000
53	A	83	PHE	0	-0.039	-0.021	23.093	0.008	0.008	0.000	0.000	0.000
54	A	84	GLU	-1	-0.818	-0.901	28.683	0.077	0.077	0.000	0.000	0.000
55	A	85	VAL	0	-0.022	-0.017	30.947	0.001	0.001	0.000	0.000	0.000
56	A	86	LYS	1	0.920	0.969	32.705	-0.053	-0.053	0.000	0.000	0.000
57	A	87	CYS	0	-0.026	-0.007	34.223	-0.001	-0.001	0.000	0.000	0.000
58	A	88	PHE	0	0.021	0.005	34.628	0.002	0.002	0.000	0.000	0.000
59	A	89	ASN	0	0.005	-0.016	38.376	-0.004	-0.004	0.000	0.000	0.000
60	A	90	ASP	-1	-0.756	-0.872	40.905	0.008	0.008	0.000	0.000	0.000
61	A	91	LEU	0	-0.025	0.014	37.915	0.001	0.001	0.000	0.000	0.000
62	A	92	LYS	1	1.011	1.005	41.266	-0.015	-0.015	0.000	0.000	0.000
63	A	93	ALA	0	0.016	-0.005	39.259	0.002	0.002	0.000	0.000	0.000
64	A	94	GLU	-1	-0.889	-0.934	38.810	0.026	0.026	0.000	0.000	0.000
65	A	95	GLU	-1	-0.884	-0.963	39.711	0.022	0.022	0.000	0.000	0.000
66	A	96	LEU	0	-0.041	-0.029	34.146	0.003	0.003	0.000	0.000	0.000
67	A	97	LEU	0	0.028	-0.012	34.005	0.003	0.003	0.000	0.000	0.000
68	A	98	LEU	0	0.035	0.016	35.051	0.004	0.004	0.000	0.000	0.000
69	A	99	LYS	1	0.816	0.913	35.778	-0.034	-0.034	0.000	0.000	0.000
70	A	100	ILE	0	-0.029	-0.013	29.041	0.004	0.004	0.000	0.000	0.000
71	A	101	HIS	0	0.006	0.006	30.987	0.005	0.005	0.000	0.000	0.000
72	A	102	GLU	-1	-0.831	-0.899	32.045	0.052	0.052	0.000	0.000	0.000
73	A	103	VAL	0	-0.023	-0.015	28.852	0.006	0.006	0.000	0.000	0.000
74	A	104	SER	0	-0.066	-0.037	27.391	0.006	0.006	0.000	0.000	0.000
75	A	105	THR	0	-0.020	-0.008	27.714	0.007	0.007	0.000	0.000	0.000
76	A	106	VAL	0	-0.025	0.014	29.172	0.003	0.003	0.000	0.000	0.000
77	A	107	SER	0	-0.026	-0.016	27.434	0.009	0.009	0.000	0.000	0.000
78	A	108	HIS	0	0.042	0.004	23.605	-0.002	-0.002	0.000	0.000	0.000
79	A	109	ALA	0	0.002	-0.016	22.778	0.013	0.013	0.000	0.000	0.000
80	A	110	ASP	-1	-0.804	-0.883	22.392	0.157	0.157	0.000	0.000	0.000
81	A	111	ALA	0	-0.001	-0.002	23.510	-0.011	-0.011	0.000	0.000	0.000
82	A	112	ASP	-1	-0.722	-0.887	19.550	0.184	0.184	0.000	0.000	0.000
83	A	113	CYS	0	-0.097	-0.043	18.732	0.004	0.004	0.000	0.000	0.000
84	A	114	PHE	0	0.008	0.008	20.561	-0.002	-0.002	0.000	0.000	0.000
85	A	115	VAL	0	0.033	0.029	22.211	-0.008	-0.008	0.000	0.000	0.000
86	A	116	CYS	0	-0.022	0.013	24.763	0.003	0.003	0.000	0.000	0.000
87	A	117	VAL	0	-0.018	-0.009	26.999	-0.007	-0.007	0.000	0.000	0.000
88	A	118	PHE	0	0.005	-0.004	28.639	0.003	0.003	0.000	0.000	0.000
89	A	119	LEU	0	-0.028	-0.013	31.975	-0.005	-0.005	0.000	0.000	0.000
90	A	120	SER	0	0.005	-0.032	34.644	0.002	0.002	0.000	0.000	0.000
91	A	121	ALA	0	0.029	0.025	36.319	-0.003	-0.003	0.000	0.000	0.000
92	A	122	GLY	0	-0.001	-0.027	35.210	0.002	0.002	0.000	0.000	0.000
93	A	123	GLU	-1	-0.831	-0.900	35.069	-0.012	-0.012	0.000	0.000	0.000
94	A	124	GLY	0	0.030	0.018	33.066	0.002	0.002	0.000	0.000	0.000
95	A	125	ASN	0	0.014	0.010	30.629	-0.002	-0.002	0.000	0.000	0.000
96	A	126	HIS	0	0.013	0.008	31.544	0.004	0.004	0.000	0.000	0.000
97	A	127	ILE	0	0.019	0.013	32.143	-0.003	-0.003	0.000	0.000	0.000
98	A	128	TYR	0	-0.027	-0.039	34.858	0.002	0.002	0.000	0.000	0.000
99	A	129	ALA	0	-0.024	0.032	38.093	0.000	0.000	0.000	0.000	0.000
100	A	130	TYR	0	0.044	0.005	39.471	-0.001	-0.001	0.000	0.000	0.000
101	A	131	ASP	-1	-0.843	-0.951	43.062	0.011	0.011	0.000	0.000	0.000
102	A	132	ALA	0	0.034	0.027	41.705	-0.001	-0.001	0.000	0.000	0.000
103	A	133	LYS	1	0.885	0.959	37.806	0.001	0.001	0.000	0.000	0.000
104	A	134	ILE	0	0.017	0.002	33.219	0.002	0.002	0.000	0.000	0.000
105	A	135	GLU	-1	-0.937	-0.964	31.552	0.005	0.005	0.000	0.000	0.000
106	A	136	ILE	0	0.058	0.008	26.814	0.004	0.004	0.000	0.000	0.000
107	A	137	GLN	0	-0.011	-0.015	24.823	0.005	0.005	0.000	0.000	0.000
108	A	138	THR	0	-0.001	0.012	27.325	0.006	0.006	0.000	0.000	0.000
109	A	139	LEU	0	-0.021	-0.009	28.856	0.006	0.006	0.000	0.000	0.000
110	A	140	THR	0	-0.001	-0.006	23.308	0.007	0.007	0.000	0.000	0.000
111	A	141	GLY	0	0.055	0.026	24.285	0.008	0.008	0.000	0.000	0.000
112	A	142	LEU	0	-0.077	-0.044	25.137	0.007	0.007	0.000	0.000	0.000
113	A	143	PHE	0	0.047	0.010	22.675	0.007	0.007	0.000	0.000	0.000
114	A	144	LYS	1	0.918	0.963	19.680	-0.030	-0.030	0.000	0.000	0.000
115	A	145	GLY	0	-0.030	-0.025	18.952	0.004	0.004	0.000	0.000	0.000
116	A	146	ASP	-1	-0.908	-0.959	19.860	0.092	0.092	0.000	0.000	0.000
117	A	147	LYS	1	0.925	0.975	22.697	-0.048	-0.048	0.000	0.000	0.000
118	A	148	CYS	0	-0.045	-0.005	23.026	0.000	0.000	0.000	0.000	0.000
119	A	149	HIS	0	0.119	0.043	21.496	0.019	0.019	0.000	0.000	0.000
120	A	150	SER	0	-0.015	0.006	20.630	0.017	0.017	0.000	0.000	0.000
121	A	151	LEU	0	0.021	-0.007	19.853	0.009	0.009	0.000	0.000	0.000
122	A	152	VAL	0	-0.012	0.010	15.468	-0.012	-0.012	0.000	0.000	0.000
123	A	153	GLY	0	-0.018	0.005	13.021	0.035	0.035	0.000	0.000	0.000
124	A	154	LYS	1	0.792	0.925	13.538	-0.189	-0.189	0.000	0.000	0.000
125	A	155	PRO	0	0.013	0.009	15.013	-0.026	-0.026	0.000	0.000	0.000
126	A	156	LYS	1	0.839	0.935	16.592	-0.101	-0.101	0.000	0.000	0.000
127	A	157	ILE	0	-0.001	-0.008	19.061	-0.017	-0.017	0.000	0.000	0.000
128	A	158	PHE	0	0.030	0.004	21.321	0.006	0.006	0.000	0.000	0.000
129	A	159	ILE	0	-0.012	0.000	23.814	-0.010	-0.010	0.000	0.000	0.000
130	A	160	ILE	0	0.014	-0.004	26.123	0.006	0.006	0.000	0.000	0.000
131	A	161	GLN	0	0.010	-0.004	28.676	-0.008	-0.008	0.000	0.000	0.000
132	A	162	ALA	0	-0.005	-0.019	31.591	0.004	0.004	0.000	0.000	0.000
133	A	163	CYS	0	-0.040	-0.011	33.342	-0.003	-0.003	0.000	0.000	0.000
134	A	164	ARG	1	0.926	0.978	35.986	0.011	0.011	0.000	0.000	0.000
135	A	165	GLY	0	-0.015	0.009	39.490	-0.002	-0.002	0.000	0.000	0.000
136	A	166	ASN	0	-0.031	-0.024	41.650	0.002	0.002	0.000	0.000	0.000
137	A	167	GLN	0	0.012	0.004	45.007	0.000	0.000	0.000	0.000	0.000
138	A	168	HIS	0	-0.046	-0.030	43.272	-0.001	-0.001	0.000	0.000	0.000
139	A	169	ASP	-1	-0.915	-0.950	48.194	-0.015	-0.015	0.000	0.000	0.000
140	A	170	VAL	0	-0.034	-0.021	50.006	-0.001	-0.001	0.000	0.000	0.000
141	A	171	PRO	0	0.000	-0.005	50.470	0.000	0.000	0.000	0.000	0.000
142	A	172	VAL	0	-0.027	-0.013	53.394	0.000	0.000	0.000	0.000	0.000
143	A	173	ILE	0	0.012	0.014	55.658	0.001	0.001	0.000	0.000	0.000
144	A	187	THR	0	0.007	-0.006	50.862	0.000	0.000	0.000	0.000	0.000
145	A	188	ASN	0	0.048	0.019	43.384	0.002	0.002	0.000	0.000	0.000
146	A	189	ILE	0	0.018	-0.001	46.502	-0.001	-0.001	0.000	0.000	0.000
147	A	190	THR	0	-0.015	0.005	41.046	0.000	0.000	0.000	0.000	0.000
148	A	191	GLU	-1	-0.824	-0.905	42.450	-0.012	-0.012	0.000	0.000	0.000
149	A	192	VAL	0	-0.037	-0.030	39.165	-0.002	-0.002	0.000	0.000	0.000
150	A	193	ASP	-1	-0.837	-0.911	38.835	-0.016	-0.016	0.000	0.000	0.000
151	A	194	ALA	0	-0.008	-0.008	37.302	-0.003	-0.003	0.000	0.000	0.000
152	A	195	ALA	0	-0.014	-0.008	32.103	0.002	0.002	0.000	0.000	0.000
153	A	196	SER	0	0.022	-0.004	33.851	0.000	0.000	0.000	0.000	0.000
154	A	197	VAL	0	-0.025	0.011	29.401	0.002	0.002	0.000	0.000	0.000
155	A	198	TYR	0	0.010	0.011	28.348	-0.002	-0.002	0.000	0.000	0.000
156	A	199	THR	0	-0.008	-0.011	24.548	0.002	0.002	0.000	0.000	0.000
157	A	200	LEU	0	-0.013	0.004	23.517	-0.008	-0.008	0.000	0.000	0.000
158	A	201	PRO	0	0.030	0.015	18.857	0.002	0.002	0.000	0.000	0.000
159	A	202	ALA	0	0.022	-0.006	19.240	0.007	0.007	0.000	0.000	0.000
160	A	203	GLY	0	-0.014	-0.028	17.568	0.012	0.012	0.000	0.000	0.000
161	A	204	ALA	0	0.037	-0.004	13.025	-0.010	-0.010	0.000	0.000	0.000
162	A	205	ASP	-1	-0.799	-0.866	11.822	0.142	0.142	0.000	0.000	0.000
163	A	206	PHE	0	-0.020	-0.006	14.108	0.016	0.016	0.000	0.000	0.000
164	A	207	LEU	0	-0.034	-0.013	16.265	-0.023	-0.023	0.000	0.000	0.000
165	A	208	MET	0	-0.041	-0.001	18.145	0.016	0.016	0.000	0.000	0.000
166	A	209	CYS	0	-0.009	-0.007	21.179	-0.015	-0.015	0.000	0.000	0.000
167	A	210	TYR	0	0.022	0.004	23.130	0.011	0.011	0.000	0.000	0.000
168	A	211	SER	0	0.032	0.001	26.202	-0.006	-0.006	0.000	0.000	0.000
169	A	212	VAL	0	-0.076	-0.032	28.964	-0.003	-0.003	0.000	0.000	0.000
170	A	213	ALA	0	0.028	0.032	26.750	0.002	0.002	0.000	0.000	0.000
171	A	214	GLU	-1	-0.846	-0.947	28.645	-0.034	-0.034	0.000	0.000	0.000
172	A	215	GLY	0	-0.016	-0.006	30.961	-0.004	-0.004	0.000	0.000	0.000
173	A	216	TYR	0	-0.094	-0.032	29.655	-0.001	-0.001	0.000	0.000	0.000
174	A	217	TYR	0	0.025	-0.013	33.662	0.004	0.004	0.000	0.000	0.000
175	A	218	SER	0	0.005	-0.001	34.368	-0.003	-0.003	0.000	0.000	0.000
176	A	219	HIS	1	0.848	0.913	35.327	0.036	0.036	0.000	0.000	0.000
177	A	220	ARG	1	0.862	0.919	36.748	0.012	0.012	0.000	0.000	0.000
178	A	221	GLU	-1	-0.834	-0.917	39.163	-0.022	-0.022	0.000	0.000	0.000
179	A	222	THR	0	-0.007	-0.004	41.656	0.001	0.001	0.000	0.000	0.000
180	A	223	VAL	0	-0.048	-0.015	44.243	0.002	0.002	0.000	0.000	0.000
181	A	224	ASN	0	-0.045	-0.039	40.102	0.003	0.003	0.000	0.000	0.000
182	A	225	GLY	0	0.034	0.034	38.331	0.000	0.000	0.000	0.000	0.000
183	A	226	SER	0	-0.059	-0.061	34.347	-0.003	-0.003	0.000	0.000	0.000
184	A	227	TRP	0	-0.044	-0.025	33.867	-0.002	-0.002	0.000	0.000	0.000
185	A	228	TYR	0	0.022	0.023	24.792	0.001	0.001	0.000	0.000	0.000
186	A	229	ILE	0	0.033	0.017	30.079	-0.002	-0.002	0.000	0.000	0.000
187	A	230	GLN	0	0.019	0.007	31.637	0.000	0.000	0.000	0.000	0.000
188	A	231	ASP	-1	-0.801	-0.911	29.791	-0.041	-0.041	0.000	0.000	0.000
189	A	232	LEU	0	0.002	-0.001	25.050	-0.003	-0.003	0.000	0.000	0.000
190	A	233	CYS	0	-0.035	-0.016	27.739	0.003	0.003	0.000	0.000	0.000
191	A	234	GLU	-1	-0.844	-0.898	30.360	-0.036	-0.036	0.000	0.000	0.000
192	A	235	MET	0	-0.034	-0.025	25.532	-0.003	-0.003	0.000	0.000	0.000
193	A	236	LEU	0	0.005	0.008	24.352	0.000	0.000	0.000	0.000	0.000
194	A	237	GLY	0	-0.041	-0.022	26.900	0.004	0.004	0.000	0.000	0.000
195	A	238	LYS	1	0.836	0.909	28.661	0.041	0.041	0.000	0.000	0.000
196	A	239	TYR	0	0.032	-0.001	23.681	-0.003	-0.003	0.000	0.000	0.000
197	A	240	GLY	0	0.033	0.031	23.270	-0.003	-0.003	0.000	0.000	0.000
198	A	241	SER	0	-0.021	-0.002	22.624	0.003	0.003	0.000	0.000	0.000
199	A	242	SER	0	0.003	-0.026	22.063	0.008	0.008	0.000	0.000	0.000
200	A	243	LEU	0	-0.037	-0.026	19.403	-0.008	-0.008	0.000	0.000	0.000
201	A	244	GLU	-1	-0.806	-0.853	13.107	-0.113	-0.113	0.000	0.000	0.000
202	A	245	PHE	0	0.044	-0.007	16.570	-0.011	-0.011	0.000	0.000	0.000
203	A	246	THR	0	-0.034	-0.045	14.203	-0.012	-0.012	0.000	0.000	0.000
204	A	247	GLU	-1	-0.901	-0.944	16.303	-0.193	-0.193	0.000	0.000	0.000
205	A	248	LEU	0	-0.004	-0.009	17.750	0.007	0.007	0.000	0.000	0.000
206	A	249	LEU	0	0.019	-0.009	19.141	0.006	0.006	0.000	0.000	0.000
207	A	250	THR	0	-0.027	-0.005	18.499	0.001	0.001	0.000	0.000	0.000
208	A	251	LEU	0	-0.035	-0.011	21.122	0.004	0.004	0.000	0.000	0.000
209	A	252	VAL	0	-0.026	0.001	23.981	0.006	0.006	0.000	0.000	0.000
210	A	253	ASN	0	0.027	0.011	21.931	0.013	0.013	0.000	0.000	0.000
211	A	254	ARG	1	0.946	0.982	23.904	0.105	0.105	0.000	0.000	0.000
212	A	255	LYS	1	0.853	0.916	27.105	0.049	0.049	0.000	0.000	0.000
213	A	256	VAL	0	0.017	0.010	29.133	0.004	0.004	0.000	0.000	0.000
214	A	257	SER	0	-0.044	-0.010	28.473	0.003	0.003	0.000	0.000	0.000
215	A	258	GLN	0	-0.018	-0.014	30.867	0.003	0.003	0.000	0.000	0.000
216	A	259	ARG	1	0.833	0.946	32.929	0.037	0.037	0.000	0.000	0.000
217	A	260	ARG	1	0.809	0.892	34.360	0.051	0.051	0.000	0.000	0.000
218	A	261	VAL	0	0.034	0.021	38.961	0.001	0.001	0.000	0.000	0.000
219	A	262	ASP	-1	-0.805	-0.894	41.893	-0.027	-0.027	0.000	0.000	0.000
220	A	263	PHE	0	-0.003	-0.011	45.201	0.001	0.001	0.000	0.000	0.000
221	A	264	CYS	0	-0.068	-0.048	47.554	0.001	0.001	0.000	0.000	0.000
222	A	265	LYS	1	0.838	0.928	46.267	0.021	0.021	0.000	0.000	0.000
223	A	266	ASP	-1	-0.845	-0.933	45.323	-0.020	-0.020	0.000	0.000	0.000
224	A	267	PRO	0	0.061	0.030	46.228	-0.002	-0.002	0.000	0.000	0.000
225	A	268	SER	0	0.026	0.021	47.101	-0.002	-0.002	0.000	0.000	0.000
226	A	269	ALA	0	0.019	0.021	42.200	-0.001	-0.001	0.000	0.000	0.000
227	A	270	ILE	0	-0.056	0.042	39.594	-0.003	-0.003	0.000	0.000	0.000
228	A	271	GLY	0	0.037	-0.028	40.566	0.001	0.001	0.000	0.000	0.000
229	A	272	LYS	1	0.896	0.937	38.644	0.027	0.027	0.000	0.000	0.000
230	A	273	LYS	1	0.895	0.935	33.599	0.047	0.047	0.000	0.000	0.000
231	A	274	GLN	0	0.092	0.050	31.161	0.004	0.004	0.000	0.000	0.000
232	A	275	VAL	0	-0.003	0.000	26.807	-0.003	-0.003	0.000	0.000	0.000
233	A	276	PRO	0	-0.009	0.011	25.670	0.003	0.003	0.000	0.000	0.000
234	A	277	CYS	0	-0.025	-0.013	22.801	-0.011	-0.011	0.000	0.000	0.000
235	A	278	PHE	0	0.006	0.005	16.003	0.011	0.011	0.000	0.000	0.000
236	A	279	ALA	0	0.037	0.029	18.217	-0.014	-0.014	0.000	0.000	0.000
237	A	280	SER	0	-0.003	-0.010	12.759	0.026	0.026	0.000	0.000	0.000
238	A	281	MET	0	-0.042	0.020	13.058	-0.012	-0.012	0.000	0.000	0.000
239	A	282	LEU	0	-0.025	-0.008	11.919	0.028	0.028	0.000	0.000	0.000
240	A	283	THR	0	-0.019	-0.022	7.003	-0.031	-0.031	0.000	0.000	0.000
241	A	284	LYS	1	0.893	0.959	6.633	-0.768	-0.768	0.000	0.000	0.000
242	A	285	LYS	1	0.962	0.992	8.670	0.249	0.249	0.000	0.000	0.000
243	A	286	LEU	0	0.008	-0.006	10.925	0.087	0.087	0.000	0.000	0.000
244	A	287	HIS	0	-0.017	-0.007	14.553	-0.044	-0.044	0.000	0.000	0.000
245	A	288	PHE	0	0.028	0.001	17.515	0.026	0.026	0.000	0.000	0.000
246	A	289	PHE	0	-0.004	0.009	17.369	-0.005	-0.005	0.000	0.000	0.000
247	A	290	PRO	0	0.027	0.014	22.385	0.012	0.012	0.000	0.000	0.000
248	A	291	LYS	1	0.845	0.945	22.350	-0.139	-0.139	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:PHE)