FMO DATABASE

FMODB ID: 4LLYN

Calculation Name: 4MCK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MCK

Chain ID: A

ChEMBL ID:

UniProt ID: P29022

Base Structure: X-ray

Registration Date: 2023-09-27

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2284108.79338
FMO2-HF: Nuclear repulsion	2205304.578527
FMO2-HF: Total energy	-78804.214853
FMO2-MP2: Total energy	-79031.080519

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:-4:PHE)

Summations of interaction energy for fragment #1(A:-4: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.
-20.459	-13.16	19.025	-10.267	-16.06	-0.06

Interaction energy analysis for fragmet #1(A:-4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.003

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	-2	ALA	0	0.044	0.006	3.652	-1.418	0.790	0.045	-0.881	-1.372	0.006
4	A	-1	GLU	-1	-0.848	-0.905	5.457	0.162	0.162	0.000	0.000	0.000	0.000
5	A	0	PHE	0	-0.020	-0.017	2.495	-2.800	-1.193	2.343	-0.902	-3.049	0.002
6	A	1	VAL	0	-0.035	-0.007	3.425	-0.483	0.141	0.019	-0.107	-0.537	0.000
7	A	2	VAL	0	-0.017	0.007	5.797	0.123	0.123	0.000	0.000	0.000	0.000
8	A	3	SER	0	0.062	0.040	8.913	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	4	ASP	-1	-0.782	-0.920	11.256	-0.140	-0.140	0.000	0.000	0.000	0.000
10	A	5	ALA	0	-0.034	-0.006	14.837	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	6	PHE	0	-0.012	0.002	11.331	0.016	0.016	0.000	0.000	0.000	0.000
12	A	7	PHE	0	0.038	0.014	12.991	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	8	ASN	0	-0.020	-0.035	14.920	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	9	GLY	0	0.004	0.020	17.592	0.005	0.005	0.000	0.000	0.000	0.000
15	A	10	ILE	0	-0.011	0.007	14.001	0.002	0.002	0.000	0.000	0.000	0.000
16	A	11	LYS	1	0.933	0.976	18.445	0.098	0.098	0.000	0.000	0.000	0.000
17	A	12	ASN	0	-0.031	-0.009	20.592	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	13	GLN	0	-0.032	-0.002	21.803	0.007	0.007	0.000	0.000	0.000	0.000
19	A	14	ALA	0	0.025	0.009	24.150	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	15	GLY	0	0.011	0.020	25.970	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	16	SER	0	0.015	-0.024	27.921	0.004	0.004	0.000	0.000	0.000	0.000
22	A	17	GLY	0	-0.014	-0.010	30.105	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	18	CYS	0	-0.071	0.011	21.220	0.001	0.001	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.773	-0.883	27.400	-0.098	-0.098	0.000	0.000	0.000	0.000
25	A	20	GLY	0	-0.003	-0.005	24.300	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	21	LYS	1	0.840	0.911	23.562	0.041	0.041	0.000	0.000	0.000	0.000
27	A	22	ASN	0	-0.037	-0.028	24.212	0.000	0.000	0.000	0.000	0.000	0.000
28	A	23	PHE	0	-0.003	0.022	21.792	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	24	TYR	0	-0.022	-0.039	18.548	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	25	THR	0	0.022	-0.001	18.298	0.010	0.010	0.000	0.000	0.000	0.000
31	A	26	ARG	1	0.829	0.891	9.616	0.168	0.168	0.000	0.000	0.000	0.000
32	A	27	SER	0	0.057	0.026	13.981	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	28	ALA	0	-0.017	-0.001	15.746	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	29	PHE	0	0.019	0.000	7.654	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	30	LEU	0	0.017	0.004	9.303	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	31	SER	0	-0.032	-0.021	11.886	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	32	ALA	0	-0.045	-0.027	13.318	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	33	VAL	0	0.016	-0.001	7.184	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	34	ASN	0	-0.031	-0.005	10.006	-0.118	-0.118	0.000	0.000	0.000	0.000
40	A	35	ALA	0	-0.057	-0.017	11.735	0.024	0.024	0.000	0.000	0.000	0.000
41	A	36	TYR	0	-0.070	-0.064	10.757	0.060	0.060	0.000	0.000	0.000	0.000
42	A	37	PRO	0	0.051	0.025	8.276	-0.299	-0.299	0.000	0.000	0.000	0.000
43	A	38	GLY	0	0.018	0.007	7.115	-0.298	-0.298	0.000	0.000	0.000	0.000
44	A	39	PHE	0	0.021	-0.016	6.318	-0.126	-0.126	0.000	0.000	0.000	0.000
45	A	40	ALA	0	-0.075	-0.025	2.195	-1.100	-1.462	3.120	-1.371	-1.388	0.002
46	A	41	HIS	0	-0.007	-0.019	1.883	-10.483	-10.030	11.789	-5.701	-6.542	-0.070
47	A	42	GLY	0	0.014	0.017	4.565	0.589	0.674	-0.001	-0.033	-0.052	0.000
48	A	43	GLY	0	-0.003	0.001	6.279	0.120	0.120	0.000	0.000	0.000	0.000
49	A	44	THR	0	-0.049	-0.050	6.954	0.219	0.219	0.000	0.000	0.000	0.000
50	A	45	GLU	-1	-0.813	-0.910	2.302	3.730	4.668	0.745	-0.450	-1.232	-0.001
51	A	46	VAL	0	-0.006	-0.002	4.470	1.753	1.938	-0.001	-0.011	-0.173	0.000
52	A	47	GLU	-1	-0.826	-0.886	6.988	0.634	0.634	0.000	0.000	0.000	0.000
53	A	48	GLY	0	0.038	0.029	2.485	-2.032	-1.442	0.663	-0.665	-0.588	0.002
54	A	49	LYS	1	0.897	0.927	3.373	-5.863	-5.450	0.035	0.121	-0.569	0.000
55	A	50	ARG	1	0.882	0.930	4.864	-1.942	-1.945	-0.001	-0.004	0.009	0.000
56	A	51	GLU	-1	-0.739	-0.844	5.442	-1.542	-1.542	0.000	0.000	0.000	0.000
57	A	52	ILE	0	0.008	0.007	2.562	-0.546	0.015	0.269	-0.263	-0.567	-0.001
58	A	53	ALA	0	0.001	-0.001	6.335	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	54	ALA	0	-0.017	-0.025	9.429	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.004	0.005	9.194	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	56	PHE	0	0.030	0.002	8.857	0.051	0.051	0.000	0.000	0.000	0.000
62	A	57	ALA	0	-0.038	0.015	12.358	0.035	0.035	0.000	0.000	0.000	0.000
63	A	58	HIS	0	0.020	0.004	14.149	0.015	0.015	0.000	0.000	0.000	0.000
64	A	59	VAL	0	0.036	0.024	14.082	0.014	0.014	0.000	0.000	0.000	0.000
65	A	60	THR	0	-0.045	0.001	15.856	0.022	0.022	0.000	0.000	0.000	0.000
66	A	61	HIS	0	0.009	-0.001	18.145	0.017	0.017	0.000	0.000	0.000	0.000
67	A	62	GLN	0	-0.001	0.005	19.436	0.007	0.007	0.000	0.000	0.000	0.000
68	A	63	THR	0	-0.021	-0.006	19.501	0.004	0.004	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.016	0.012	22.050	0.007	0.007	0.000	0.000	0.000	0.000
70	A	65	HIS	0	-0.042	-0.047	20.033	0.003	0.003	0.000	0.000	0.000	0.000
71	A	66	PHE	0	-0.013	-0.008	15.006	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	68	TYR	0	0.011	-0.008	24.184	0.003	0.003	0.000	0.000	0.000	0.000
73	A	69	ILE	0	-0.017	0.016	23.499	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.030	-0.028	24.769	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	71	GLU	-1	-0.766	-0.846	27.435	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	72	ILE	0	0.010	0.010	28.782	0.002	0.002	0.000	0.000	0.000	0.000
77	A	73	ASN	0	-0.010	0.007	31.786	0.007	0.007	0.000	0.000	0.000	0.000
78	A	74	LYS	1	0.935	0.947	31.183	0.080	0.080	0.000	0.000	0.000	0.000
79	A	75	SER	0	0.007	-0.004	34.426	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	76	ASN	0	0.006	0.011	34.085	0.003	0.003	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.068	0.017	34.122	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	78	TYR	0	-0.054	-0.032	30.188	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	79	CYS	0	-0.021	-0.032	31.894	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	80	ASP	-1	-0.803	-0.895	32.267	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	81	ALA	0	0.008	-0.023	34.140	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	82	SER	0	-0.016	-0.003	35.352	0.004	0.004	0.000	0.000	0.000	0.000
87	A	83	ASN	0	-0.034	-0.018	31.045	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	84	ARG	1	0.955	0.972	30.768	0.116	0.116	0.000	0.000	0.000	0.000
89	A	86	TRP	0	0.006	0.019	26.661	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	87	PRO	0	0.011	0.016	31.712	0.002	0.002	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.030	0.024	34.913	0.005	0.005	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.039	0.007	36.736	0.001	0.001	0.000	0.000	0.000	0.000
93	A	91	GLY	0	-0.010	0.000	39.201	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	GLN	0	-0.029	-0.002	33.676	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	93	LYS	1	0.855	0.936	33.536	0.078	0.078	0.000	0.000	0.000	0.000
96	A	94	TYR	0	-0.062	-0.032	28.935	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	95	TYR	0	0.067	0.027	28.813	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	96	GLY	0	0.033	0.020	25.570	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.785	0.867	24.373	0.140	0.140	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.059	0.033	20.886	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.024	-0.006	16.239	0.018	0.018	0.000	0.000	0.000	0.000
102	A	100	LEU	0	-0.005	-0.007	14.284	0.010	0.010	0.000	0.000	0.000	0.000
103	A	101	GLN	0	-0.100	-0.054	18.627	0.023	0.023	0.000	0.000	0.000	0.000
104	A	102	ILE	0	0.025	0.037	20.443	0.012	0.012	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.023	-0.009	22.478	0.019	0.019	0.000	0.000	0.000	0.000
106	A	104	TRP	0	0.011	0.002	25.802	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	105	ASN	0	0.006	0.002	27.477	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	106	TYR	0	-0.030	-0.017	25.874	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	107	ASN	0	-0.024	-0.021	23.010	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	108	TYR	0	0.001	-0.005	23.778	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.016	-0.005	25.581	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	110	PRO	0	-0.036	-0.014	22.900	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.051	0.030	20.925	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	112	GLY	0	0.000	-0.003	21.778	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	113	ARG	1	0.891	0.945	24.473	0.172	0.172	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.837	-0.896	17.881	-0.415	-0.415	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.042	-0.016	18.791	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.005	0.007	21.014	0.002	0.002	0.000	0.000	0.000	0.000
119	A	117	PHE	0	-0.062	-0.037	22.803	0.017	0.017	0.000	0.000	0.000	0.000
120	A	118	ASN	0	0.040	0.019	26.685	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.053	0.030	27.017	0.005	0.005	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.032	-0.016	27.767	0.005	0.005	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.003	0.004	31.167	0.008	0.008	0.000	0.000	0.000	0.000
124	A	122	ASP	-1	-0.867	-0.940	30.007	-0.121	-0.121	0.000	0.000	0.000	0.000
125	A	123	PRO	0	0.020	0.019	28.004	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.030	-0.002	27.500	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.994	1.005	26.436	0.164	0.164	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.038	-0.012	22.032	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	127	ALA	0	-0.011	-0.021	23.594	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	128	GLN	0	-0.036	-0.011	26.164	0.002	0.002	0.000	0.000	0.000	0.000
131	A	129	ASP	-1	-0.822	-0.902	22.421	-0.211	-0.211	0.000	0.000	0.000	0.000
132	A	130	ALA	0	0.049	0.021	19.959	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.003	0.001	17.530	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	132	ILE	0	-0.015	-0.003	18.044	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	133	ALA	0	0.006	0.008	19.527	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	134	PHE	0	-0.011	-0.021	13.924	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	135	LYS	1	0.982	1.003	14.886	0.299	0.299	0.000	0.000	0.000	0.000
138	A	136	THR	0	-0.028	-0.014	16.279	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.024	0.001	15.190	0.004	0.004	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.024	0.008	9.693	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	139	TRP	0	0.037	0.035	13.180	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	140	PHE	0	-0.005	-0.009	15.889	0.006	0.006	0.000	0.000	0.000	0.000
143	A	141	TRP	0	-0.002	-0.038	9.646	0.087	0.087	0.000	0.000	0.000	0.000
144	A	142	MET	0	-0.013	0.008	9.394	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	143	ASN	0	-0.065	-0.030	12.986	0.059	0.059	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.078	-0.032	16.148	0.069	0.069	0.000	0.000	0.000	0.000
147	A	145	VAL	0	-0.015	-0.001	13.788	0.045	0.045	0.000	0.000	0.000	0.000
148	A	146	HIS	0	-0.026	-0.025	7.677	0.150	0.150	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.919	0.949	11.818	0.273	0.273	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.017	-0.018	14.296	0.054	0.054	0.000	0.000	0.000	0.000
151	A	149	MET	0	0.007	0.027	8.941	0.057	0.057	0.000	0.000	0.000	0.000
152	A	150	PRO	0	-0.007	0.001	11.451	0.100	0.100	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.046	-0.016	13.069	0.043	0.043	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.027	0.029	14.575	0.021	0.021	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.034	0.014	13.606	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	154	GLY	0	0.066	0.040	15.539	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	155	ALA	0	-0.051	-0.027	17.157	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	156	THR	0	-0.028	-0.034	13.334	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.000	-0.008	16.788	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	158	ARG	1	0.849	0.903	19.754	0.010	0.010	0.000	0.000	0.000	0.000
161	A	159	ALA	0	-0.023	0.000	17.968	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.029	0.002	16.115	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	161	ASN	0	0.018	-0.014	20.520	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.036	0.022	24.181	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.070	-0.026	26.687	0.010	0.010	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.783	-0.858	24.115	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	198	CYS	0	-0.018	0.012	22.243	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	ASN	0	0.005	-0.025	26.925	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.062	0.033	29.677	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	ASN	0	-0.041	-0.007	30.198	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	ASN	0	0.010	-0.001	28.612	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.022	0.013	27.784	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.038	0.028	27.161	0.006	0.006	0.000	0.000	0.000	0.000
174	A	173	GLN	0	0.064	0.029	25.282	0.009	0.009	0.000	0.000	0.000	0.000
175	A	174	MET	0	-0.013	0.040	23.283	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.023	-0.053	22.303	0.017	0.017	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.012	0.019	22.759	0.013	0.013	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.783	0.844	18.729	0.088	0.088	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.009	-0.008	17.939	0.015	0.015	0.000	0.000	0.000	0.000
180	A	179	GLY	0	-0.012	-0.002	18.372	0.032	0.032	0.000	0.000	0.000	0.000
181	A	180	TYR	0	0.035	0.016	16.782	0.023	0.023	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.023	-0.017	11.048	0.038	0.038	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.950	0.973	14.025	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	183	GLN	0	-0.030	-0.007	15.915	0.041	0.041	0.000	0.000	0.000	0.000
185	A	184	TYR	0	-0.005	-0.036	11.538	0.044	0.044	0.000	0.000	0.000	0.000
186	A	185	CYS	0	-0.025	-0.001	11.168	0.109	0.109	0.000	0.000	0.000	0.000
187	A	186	GLN	0	-0.009	-0.001	12.245	0.116	0.116	0.000	0.000	0.000	0.000
188	A	187	GLN	0	-0.029	-0.012	13.275	0.015	0.015	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.064	-0.026	7.073	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.897	0.957	9.162	-0.235	-0.235	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.006	0.009	8.642	0.178	0.178	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.850	-0.917	11.282	0.463	0.463	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.008	-0.001	12.489	0.088	0.088	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.017	0.025	14.116	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	194	PRO	0	0.026	0.007	15.489	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	195	ASN	0	-0.046	-0.034	17.463	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	196	LEU	0	0.009	0.014	16.548	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	197	THR	0	0.086	0.025	19.271	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PHE)