FMO DATABASE

FMODB ID: 492LN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3386703.496409
FMO2-HF: Nuclear repulsion	3286064.504162
FMO2-HF: Total energy	-100638.992247
FMO2-MP2: Total energy	-100927.682158

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.
-1.609	3.197	0.172	-1.851	-3.127	0.007

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 : 0.023 / q_NPA : 0.008

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	33	PRO	0	-0.021	-0.014	2.978	-2.429	2.181	0.166	-1.840	-2.936	0.007
4	A	34	ALA	0	-0.055	-0.026	3.961	-0.007	0.189	0.006	-0.011	-0.191	0.000
5	A	35	GLU	-1	-0.794	-0.867	5.758	0.546	0.546	0.000	0.000	0.000	0.000
6	A	36	LYS	1	0.926	0.965	7.796	0.358	0.358	0.000	0.000	0.000	0.000
7	A	37	TYR	0	-0.011	-0.033	10.828	0.051	0.051	0.000	0.000	0.000	0.000
8	A	38	LYS	1	0.840	0.929	9.054	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	39	MET	0	-0.033	-0.018	14.578	0.012	0.012	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.895	-0.942	16.749	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	41	HIS	0	-0.045	-0.007	17.429	0.031	0.031	0.000	0.000	0.000	0.000
12	A	42	ARG	1	0.866	0.925	22.010	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	43	ARG	1	0.810	0.877	25.258	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.823	0.901	21.674	0.087	0.087	0.000	0.000	0.000	0.000
15	A	45	GLY	0	0.043	0.004	22.955	0.003	0.003	0.000	0.000	0.000	0.000
16	A	46	ILE	0	-0.021	-0.004	25.203	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.008	0.009	26.201	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	48	LEU	0	-0.022	-0.016	28.229	0.002	0.002	0.000	0.000	0.000	0.000
19	A	49	ILE	0	0.016	-0.005	30.034	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	50	PHE	0	0.005	0.002	31.104	0.003	0.003	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.009	-0.012	34.728	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	52	HIS	0	0.006	0.009	36.704	0.003	0.003	0.000	0.000	0.000	0.000
23	A	53	GLU	-1	-0.877	-0.933	39.812	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.855	0.928	42.661	0.014	0.014	0.000	0.000	0.000	0.000
25	A	55	PHE	0	-0.026	-0.019	40.024	0.000	0.000	0.000	0.000	0.000	0.000
26	A	56	PHE	0	0.009	0.004	45.603	0.000	0.000	0.000	0.000	0.000	0.000
27	A	57	TRP	0	0.057	0.015	47.968	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	58	HIS	0	-0.010	0.000	48.584	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	59	LEU	0	-0.040	-0.016	43.072	0.001	0.001	0.000	0.000	0.000	0.000
30	A	60	THR	0	-0.071	-0.023	45.868	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	61	LEU	0	-0.020	-0.009	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	62	PRO	0	-0.012	0.011	44.012	0.001	0.001	0.000	0.000	0.000	0.000
33	A	63	GLU	-1	-0.831	-0.933	44.505	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	64	ARG	1	0.773	0.884	36.008	0.025	0.025	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.948	0.956	41.949	0.023	0.023	0.000	0.000	0.000	0.000
36	A	66	GLY	0	0.088	0.048	41.535	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	67	THR	0	-0.011	-0.010	38.107	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	68	CYS	0	-0.051	-0.029	38.206	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	69	ALA	0	0.083	0.061	39.610	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	70	ASP	-1	-0.795	-0.874	34.657	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.820	0.891	34.817	0.024	0.024	0.000	0.000	0.000	0.000
42	A	72	ASP	-1	-0.815	-0.881	35.431	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	73	ASN	0	-0.009	-0.009	34.588	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	74	LEU	0	0.030	0.000	29.455	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	75	THR	0	0.007	-0.011	31.446	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	76	ARG	1	0.890	0.963	33.242	0.060	0.060	0.000	0.000	0.000	0.000
47	A	77	ARG	1	0.856	0.946	29.178	0.077	0.077	0.000	0.000	0.000	0.000
48	A	78	PHE	0	0.015	-0.008	24.407	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	79	SER	0	-0.003	-0.015	28.755	0.002	0.002	0.000	0.000	0.000	0.000
50	A	80	ASP	-1	-0.892	-0.932	29.853	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	81	LEU	0	-0.057	-0.024	24.221	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	82	GLY	0	0.006	0.005	25.821	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	83	PHE	0	-0.035	-0.022	22.545	0.006	0.006	0.000	0.000	0.000	0.000
54	A	84	GLU	-1	-0.848	-0.906	28.223	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	85	VAL	0	-0.014	-0.017	30.510	0.002	0.002	0.000	0.000	0.000	0.000
56	A	86	LYS	1	0.919	0.969	31.747	0.007	0.007	0.000	0.000	0.000	0.000
57	A	87	CYS	0	-0.027	-0.003	33.837	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	88	PHE	0	0.028	0.009	34.187	0.003	0.003	0.000	0.000	0.000	0.000
59	A	89	ASN	0	0.006	-0.001	38.037	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	90	ASP	-1	-0.761	-0.870	40.578	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	91	LEU	0	-0.023	0.013	37.634	0.001	0.001	0.000	0.000	0.000	0.000
62	A	92	LYS	1	0.999	0.993	40.990	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	93	ALA	0	-0.005	-0.022	39.014	0.000	0.000	0.000	0.000	0.000	0.000
64	A	94	GLU	-1	-0.884	-0.937	38.557	0.019	0.019	0.000	0.000	0.000	0.000
65	A	95	GLU	-1	-0.863	-0.938	39.438	0.004	0.004	0.000	0.000	0.000	0.000
66	A	96	LEU	0	-0.049	-0.029	33.873	0.000	0.000	0.000	0.000	0.000	0.000
67	A	97	LEU	0	0.013	-0.014	34.006	0.001	0.001	0.000	0.000	0.000	0.000
68	A	98	LEU	0	0.031	0.015	34.772	0.003	0.003	0.000	0.000	0.000	0.000
69	A	99	LYS	1	0.830	0.914	35.438	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	100	ILE	0	-0.036	-0.017	28.643	0.000	0.000	0.000	0.000	0.000	0.000
71	A	101	HIS	0	0.007	0.008	30.670	0.001	0.001	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.824	-0.887	31.729	0.017	0.017	0.000	0.000	0.000	0.000
73	A	103	VAL	0	-0.020	-0.014	28.580	0.002	0.002	0.000	0.000	0.000	0.000
74	A	104	SER	0	-0.065	-0.029	27.131	0.002	0.002	0.000	0.000	0.000	0.000
75	A	105	THR	0	-0.014	-0.011	27.387	0.007	0.007	0.000	0.000	0.000	0.000
76	A	106	VAL	0	-0.017	0.019	28.898	0.002	0.002	0.000	0.000	0.000	0.000
77	A	107	SER	0	-0.022	-0.015	26.992	0.006	0.006	0.000	0.000	0.000	0.000
78	A	108	HIS	0	0.021	-0.010	23.292	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	109	ALA	0	0.029	0.009	22.355	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	110	ASP	-1	-0.790	-0.862	22.251	0.025	0.025	0.000	0.000	0.000	0.000
81	A	111	ALA	0	0.012	0.010	23.088	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	112	ASP	-1	-0.710	-0.849	19.154	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	113	CYS	0	-0.093	-0.042	18.271	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	114	PHE	0	0.021	0.015	20.121	0.006	0.006	0.000	0.000	0.000	0.000
85	A	115	VAL	0	0.014	0.021	21.829	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	116	CYS	0	-0.027	0.013	24.383	0.008	0.008	0.000	0.000	0.000	0.000
87	A	117	VAL	0	-0.006	-0.005	26.684	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	118	PHE	0	0.018	0.004	28.472	0.005	0.005	0.000	0.000	0.000	0.000
89	A	119	LEU	0	-0.042	-0.016	31.752	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	120	SER	0	0.027	-0.021	34.415	0.002	0.002	0.000	0.000	0.000	0.000
91	A	121	ALA	0	0.026	0.023	36.124	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	122	GLY	0	0.005	-0.023	35.048	0.002	0.002	0.000	0.000	0.000	0.000
93	A	123	GLU	-1	-0.782	-0.853	34.978	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	124	GLY	0	0.047	0.023	32.979	0.003	0.003	0.000	0.000	0.000	0.000
95	A	125	ASN	0	-0.011	-0.009	30.521	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	126	HIS	0	0.008	0.014	31.421	0.002	0.002	0.000	0.000	0.000	0.000
97	A	127	ILE	0	0.015	0.013	31.942	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	128	TYR	0	-0.042	-0.056	34.670	0.005	0.005	0.000	0.000	0.000	0.000
99	A	129	ALA	0	-0.021	0.024	37.860	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	130	TYR	0	0.041	0.010	39.230	0.000	0.000	0.000	0.000	0.000	0.000
101	A	131	ASP	-1	-0.821	-0.937	42.840	0.003	0.003	0.000	0.000	0.000	0.000
102	A	132	ALA	0	0.024	0.019	41.530	0.001	0.001	0.000	0.000	0.000	0.000
103	A	133	LYS	1	0.834	0.918	37.589	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	134	ILE	0	0.012	0.005	33.257	0.003	0.003	0.000	0.000	0.000	0.000
105	A	135	GLU	-1	-0.888	-0.929	31.577	0.016	0.016	0.000	0.000	0.000	0.000
106	A	136	ILE	0	0.057	0.008	26.629	0.002	0.002	0.000	0.000	0.000	0.000
107	A	137	GLN	0	-0.013	-0.017	24.565	0.001	0.001	0.000	0.000	0.000	0.000
108	A	138	THR	0	-0.001	0.011	27.173	0.008	0.008	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.022	-0.005	28.719	0.003	0.003	0.000	0.000	0.000	0.000
110	A	140	THR	0	0.010	-0.002	23.111	0.005	0.005	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.051	0.022	24.054	0.006	0.006	0.000	0.000	0.000	0.000
112	A	142	LEU	0	-0.080	-0.047	24.929	0.010	0.010	0.000	0.000	0.000	0.000
113	A	143	PHE	0	0.052	0.014	22.450	0.003	0.003	0.000	0.000	0.000	0.000
114	A	144	LYS	1	0.899	0.958	19.872	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	145	GLY	0	-0.017	-0.017	18.735	0.004	0.004	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.906	-0.960	19.632	0.114	0.114	0.000	0.000	0.000	0.000
117	A	147	LYS	1	0.928	0.970	22.513	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	148	CYS	0	-0.051	-0.010	22.757	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	149	HIS	0	0.100	0.042	21.202	0.008	0.008	0.000	0.000	0.000	0.000
120	A	150	SER	0	-0.019	-0.002	20.298	0.009	0.009	0.000	0.000	0.000	0.000
121	A	151	LEU	0	0.008	-0.005	19.452	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	152	VAL	0	-0.007	0.012	15.263	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	153	GLY	0	-0.010	0.006	12.667	0.015	0.015	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.782	0.903	13.122	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	155	PRO	0	0.000	0.005	14.633	0.001	0.001	0.000	0.000	0.000	0.000
126	A	156	LYS	1	0.818	0.926	16.198	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	157	ILE	0	-0.003	-0.009	18.791	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	158	PHE	0	0.032	0.005	20.990	0.008	0.008	0.000	0.000	0.000	0.000
129	A	159	ILE	0	-0.007	0.000	23.591	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	160	ILE	0	0.007	-0.005	25.890	0.007	0.007	0.000	0.000	0.000	0.000
131	A	161	GLN	0	0.007	-0.003	28.469	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	162	ALA	0	-0.011	-0.021	31.388	0.003	0.003	0.000	0.000	0.000	0.000
133	A	163	CYS	0	-0.058	-0.010	33.179	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	164	ARG	1	0.888	0.941	35.829	0.011	0.011	0.000	0.000	0.000	0.000
135	A	165	GLY	0	-0.007	0.009	39.340	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	166	ASN	0	-0.069	-0.048	41.241	0.004	0.004	0.000	0.000	0.000	0.000
137	A	167	GLN	0	0.010	0.004	44.865	0.000	0.000	0.000	0.000	0.000	0.000
138	A	168	HIS	0	-0.055	-0.038	43.138	0.000	0.000	0.000	0.000	0.000	0.000
139	A	169	ASP	-1	-0.916	-0.950	48.053	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	170	VAL	0	-0.031	-0.023	49.872	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	171	PRO	0	-0.003	-0.002	50.402	0.001	0.001	0.000	0.000	0.000	0.000
142	A	172	VAL	0	-0.027	-0.014	53.228	0.000	0.000	0.000	0.000	0.000	0.000
143	A	173	ILE	0	0.015	0.015	55.510	0.001	0.001	0.000	0.000	0.000	0.000
144	A	187	THR	0	-0.002	-0.010	50.637	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	188	ASN	0	0.027	0.003	43.141	0.001	0.001	0.000	0.000	0.000	0.000
146	A	189	ILE	0	0.023	0.006	46.467	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	190	THR	0	-0.042	-0.030	40.851	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	191	GLU	-1	-0.791	-0.862	42.247	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	192	VAL	0	-0.025	-0.028	38.855	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	193	ASP	-1	-0.789	-0.878	38.727	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	194	ALA	0	-0.008	-0.004	37.194	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	195	ALA	0	-0.022	-0.010	31.996	0.001	0.001	0.000	0.000	0.000	0.000
153	A	196	SER	0	0.029	-0.004	33.686	0.001	0.001	0.000	0.000	0.000	0.000
154	A	197	VAL	0	-0.032	0.009	29.346	0.004	0.004	0.000	0.000	0.000	0.000
155	A	198	TYR	0	0.006	0.010	28.301	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	199	THR	0	-0.014	-0.008	24.529	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	LEU	0	-0.010	0.007	23.458	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	201	PRO	0	0.039	0.021	18.714	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	202	ALA	0	0.021	-0.009	19.106	0.009	0.009	0.000	0.000	0.000	0.000
160	A	203	GLY	0	-0.029	-0.024	17.467	0.015	0.015	0.000	0.000	0.000	0.000
161	A	204	ALA	0	0.040	0.004	12.911	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	205	ASP	-1	-0.800	-0.873	11.329	0.040	0.040	0.000	0.000	0.000	0.000
163	A	206	PHE	0	-0.023	-0.006	13.826	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	207	LEU	0	-0.034	-0.014	16.006	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	208	MET	0	-0.041	0.002	17.928	0.011	0.011	0.000	0.000	0.000	0.000
166	A	209	CYS	0	-0.012	-0.008	21.002	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	210	TYR	0	0.025	-0.003	22.931	0.011	0.011	0.000	0.000	0.000	0.000
168	A	211	SER	0	0.041	-0.004	26.028	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	212	VAL	0	-0.075	-0.032	28.785	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	213	ALA	0	0.028	0.035	26.639	0.003	0.003	0.000	0.000	0.000	0.000
171	A	214	GLU	-1	-0.841	-0.949	28.543	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	215	GLY	0	-0.013	-0.003	30.895	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	216	TYR	0	-0.091	-0.033	29.400	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	217	TYR	0	0.024	-0.012	33.568	0.004	0.004	0.000	0.000	0.000	0.000
175	A	218	SER	0	0.017	0.010	34.150	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	219	HIS	1	0.837	0.910	35.170	0.054	0.054	0.000	0.000	0.000	0.000
177	A	220	ARG	1	0.822	0.874	36.557	0.028	0.028	0.000	0.000	0.000	0.000
178	A	221	GLU	-1	-0.770	-0.877	38.964	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	222	THR	0	0.007	-0.001	41.445	0.000	0.000	0.000	0.000	0.000	0.000
180	A	223	VAL	0	-0.058	-0.020	44.060	0.002	0.002	0.000	0.000	0.000	0.000
181	A	224	ASN	0	-0.051	-0.045	39.872	0.001	0.001	0.000	0.000	0.000	0.000
182	A	225	GLY	0	0.033	0.031	38.091	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	226	SER	0	-0.059	-0.067	34.119	0.000	0.000	0.000	0.000	0.000	0.000
184	A	227	TRP	0	-0.042	-0.028	33.798	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	228	TYR	0	0.037	0.032	24.582	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	229	ILE	0	0.037	0.016	29.896	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	230	GLN	0	0.055	0.041	31.387	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	231	ASP	-1	-0.771	-0.885	29.573	-0.086	-0.086	0.000	0.000	0.000	0.000
189	A	232	LEU	0	0.010	0.002	24.875	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	233	CYS	0	-0.040	-0.016	27.476	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	234	GLU	-1	-0.837	-0.900	30.091	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	235	MET	0	-0.032	-0.023	25.288	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	236	LEU	0	0.017	0.013	24.042	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	237	GLY	0	-0.043	-0.031	26.617	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	238	LYS	1	0.837	0.913	28.327	0.104	0.104	0.000	0.000	0.000	0.000
196	A	239	TYR	0	0.026	-0.012	23.452	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	240	GLY	0	0.032	0.035	22.982	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	241	SER	0	-0.017	-0.002	22.314	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	242	SER	0	-0.026	-0.029	21.752	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	243	LEU	0	-0.004	-0.012	19.142	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	244	GLU	-1	-0.820	-0.864	12.882	-0.300	-0.300	0.000	0.000	0.000	0.000
202	A	245	PHE	0	0.056	-0.003	16.288	0.011	0.011	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.025	-0.041	13.758	0.010	0.010	0.000	0.000	0.000	0.000
204	A	247	GLU	-1	-0.904	-0.948	16.072	-0.278	-0.278	0.000	0.000	0.000	0.000
205	A	248	LEU	0	-0.020	-0.011	17.533	0.020	0.020	0.000	0.000	0.000	0.000
206	A	249	LEU	0	0.023	-0.002	18.748	0.017	0.017	0.000	0.000	0.000	0.000
207	A	250	THR	0	-0.034	-0.008	18.266	0.015	0.015	0.000	0.000	0.000	0.000
208	A	251	LEU	0	-0.019	-0.009	20.946	0.012	0.012	0.000	0.000	0.000	0.000
209	A	252	VAL	0	-0.031	-0.002	23.767	0.012	0.012	0.000	0.000	0.000	0.000
210	A	253	ASN	0	0.023	0.010	21.403	0.018	0.018	0.000	0.000	0.000	0.000
211	A	254	ARG	1	0.944	1.000	23.603	0.164	0.164	0.000	0.000	0.000	0.000
212	A	255	LYS	1	0.827	0.900	26.956	0.098	0.098	0.000	0.000	0.000	0.000
213	A	256	VAL	0	0.019	0.010	28.957	0.007	0.007	0.000	0.000	0.000	0.000
214	A	257	SER	0	-0.035	-0.022	28.169	0.005	0.005	0.000	0.000	0.000	0.000
215	A	258	GLN	0	-0.032	-0.013	30.542	0.002	0.002	0.000	0.000	0.000	0.000
216	A	259	ARG	1	0.774	0.894	32.792	0.070	0.070	0.000	0.000	0.000	0.000
217	A	260	ARG	1	0.793	0.883	33.831	0.073	0.073	0.000	0.000	0.000	0.000
218	A	261	VAL	0	0.033	0.024	38.817	0.000	0.000	0.000	0.000	0.000	0.000
219	A	262	ASP	-1	-0.813	-0.899	41.741	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	263	PHE	0	0.001	-0.014	45.048	0.002	0.002	0.000	0.000	0.000	0.000
221	A	264	CYS	0	-0.066	-0.042	47.419	0.002	0.002	0.000	0.000	0.000	0.000
222	A	265	LYS	1	0.836	0.935	45.662	0.040	0.040	0.000	0.000	0.000	0.000
223	A	266	ASP	-1	-0.808	-0.901	45.069	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	267	PRO	0	0.073	0.038	46.085	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	268	SER	0	0.031	0.022	46.977	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	269	ALA	0	0.007	0.015	42.166	0.000	0.000	0.000	0.000	0.000	0.000
227	A	270	ILE	0	-0.073	0.025	40.133	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	271	GLY	0	0.041	-0.016	40.500	0.002	0.002	0.000	0.000	0.000	0.000
229	A	272	LYS	1	0.898	0.938	38.531	0.034	0.034	0.000	0.000	0.000	0.000
230	A	273	LYS	1	0.914	0.934	33.758	0.053	0.053	0.000	0.000	0.000	0.000
231	A	274	GLN	0	0.076	0.041	30.974	0.006	0.006	0.000	0.000	0.000	0.000
232	A	275	VAL	0	-0.003	0.001	26.670	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	276	PRO	0	-0.013	0.008	25.527	0.005	0.005	0.000	0.000	0.000	0.000
234	A	277	CYS	0	-0.025	-0.014	22.711	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	278	PHE	0	0.006	0.005	15.832	0.009	0.009	0.000	0.000	0.000	0.000
236	A	279	ALA	0	0.037	0.027	18.082	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	280	SER	0	0.010	-0.006	12.735	0.019	0.019	0.000	0.000	0.000	0.000
238	A	281	MET	0	-0.036	0.008	12.930	0.004	0.004	0.000	0.000	0.000	0.000
239	A	282	LEU	0	-0.023	-0.003	11.589	0.029	0.029	0.000	0.000	0.000	0.000
240	A	283	THR	0	-0.022	-0.025	6.789	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	284	LYS	1	0.818	0.900	6.264	-0.450	-0.450	0.000	0.000	0.000	0.000
242	A	285	LYS	1	0.956	0.991	8.354	0.537	0.537	0.000	0.000	0.000	0.000
243	A	286	LEU	0	0.003	-0.009	10.611	0.050	0.050	0.000	0.000	0.000	0.000
244	A	287	HIS	0	-0.021	-0.009	14.147	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	288	PHE	0	0.032	0.005	17.192	0.018	0.018	0.000	0.000	0.000	0.000
246	A	289	PHE	0	0.006	0.010	16.835	0.002	0.002	0.000	0.000	0.000	0.000
247	A	290	PRO	0	0.026	0.017	22.057	0.013	0.013	0.000	0.000	0.000	0.000
248	A	291	LYS	1	0.793	0.894	22.089	0.045	0.045	0.000	0.000	0.000	0.000

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