FMO DATABASE

FMODB ID: QYLNY

Calculation Name: 4PH6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PH6

Chain ID: A

ChEMBL ID:

UniProt ID: P36923

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3140298.95982
FMO2-HF: Nuclear repulsion	3045018.076513
FMO2-HF: Total energy	-95280.883307
FMO2-MP2: Total energy	-95553.890627

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-8.002	-0.676	4.246	-4.766	-6.804	-0.021

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.005

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	5	ILE	0	-0.043	-0.016	3.587	-1.414	0.221	-0.005	-0.622	-1.008	0.003
4	A	6	VAL	0	0.009	0.001	5.522	0.401	0.401	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.774	0.869	9.212	0.053	0.053	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.031	-0.021	8.923	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.015	0.019	8.264	-0.121	-0.121	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.827	0.869	3.644	1.262	1.597	0.004	-0.065	-0.274	0.000
9	A	11	ILE	0	0.029	0.021	4.759	-0.068	0.191	-0.001	-0.052	-0.206	0.000
10	A	12	GLY	0	0.042	0.004	2.431	-2.077	-0.649	2.297	-1.950	-1.775	-0.021
11	A	13	GLU	-1	-0.831	-0.874	2.283	-5.388	-3.179	1.330	-1.311	-2.227	-0.007
12	A	14	GLY	0	0.009	0.008	4.057	0.207	0.244	0.002	-0.031	-0.008	0.000
13	A	15	ASN	0	-0.007	-0.017	7.789	0.036	0.036	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.008	0.005	9.028	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.790	0.905	6.832	0.555	0.555	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.003	-0.007	10.511	0.073	0.073	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.021	0.010	12.889	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.001	-0.011	15.207	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.045	-0.018	18.987	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.008	0.005	20.912	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.029	-0.041	23.741	0.013	0.013	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.011	0.018	26.506	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.015	0.001	29.571	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.001	-0.022	32.091	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.029	0.006	31.697	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.972	-0.983	31.708	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.849	-0.905	31.774	0.011	0.011	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.013	0.000	26.557	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.000	-0.002	27.304	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.019	0.004	28.758	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.840	-0.943	25.836	0.015	0.015	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.004	0.003	24.038	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.012	0.019	24.325	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.022	-0.007	26.187	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.030	-0.041	21.047	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.001	0.014	21.564	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.043	-0.026	22.368	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.027	0.004	21.686	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.851	-0.913	18.903	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.077	-0.030	16.947	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.817	-0.898	12.069	-0.225	-0.225	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.045	-0.028	10.979	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.040	0.025	14.546	0.009	0.009	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.850	-0.914	16.703	0.185	0.185	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.017	0.013	18.207	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.752	0.836	21.652	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.017	0.001	22.994	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.723	-0.832	25.260	0.098	0.098	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.016	-0.034	25.509	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.125	-0.080	28.864	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.858	-0.942	30.605	0.034	0.034	0.000	0.000	0.000	0.000
52	A	54	ASN	0	-0.038	-0.021	33.376	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.028	-0.020	28.440	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.010	-0.014	31.001	0.006	0.006	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.843	-0.902	33.732	0.049	0.049	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.027	-0.014	29.793	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.040	-0.022	30.065	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.838	-0.877	31.675	0.035	0.035	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.028	0.023	26.759	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.071	-0.020	26.888	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.002	0.018	27.321	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.046	0.027	27.854	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.016	-0.024	23.293	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.031	-0.024	23.992	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.022	-0.010	25.701	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.054	0.022	22.237	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.014	0.016	18.226	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.910	-0.956	22.284	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.817	0.894	24.600	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.022	0.025	18.476	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.033	-0.015	20.097	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.029	-0.022	16.164	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.898	0.949	15.448	0.070	0.070	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.052	-0.039	11.658	0.019	0.019	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.018	0.013	14.599	0.006	0.006	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.060	-0.024	13.599	0.025	0.025	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.002	0.006	15.891	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.019	-0.047	18.010	0.041	0.041	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.010	0.016	20.310	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.751	0.851	18.993	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.023	-0.056	24.149	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.003	-0.002	27.021	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.895	0.948	28.456	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.806	-0.896	22.188	0.219	0.219	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.013	-0.008	25.012	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.012	0.010	26.844	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.839	-0.899	27.475	0.069	0.069	0.000	0.000	0.000	0.000
88	A	90	MET	0	-0.049	-0.022	30.350	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.022	-0.006	31.093	0.008	0.008	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.037	0.001	29.079	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.048	-0.032	32.334	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.820	-0.925	28.691	0.147	0.147	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.848	-0.906	29.415	0.091	0.091	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.035	-0.025	30.768	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	TYR	0	0.005	0.017	22.082	0.007	0.007	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.044	0.006	23.137	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.014	-0.001	26.576	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.014	0.018	25.973	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.012	-0.031	20.448	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	102	HIS	0	-0.003	-0.012	23.665	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.831	-0.900	25.748	0.078	0.078	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.044	0.008	22.830	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.047	-0.016	20.312	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.782	0.898	22.690	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.829	0.896	25.814	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.023	0.027	24.652	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.029	-0.008	21.787	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.003	-0.016	17.974	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.759	-0.859	13.441	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.061	-0.039	9.729	0.045	0.045	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.042	0.020	13.846	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.737	-0.820	15.432	0.333	0.333	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.011	0.013	16.824	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.695	-0.805	18.287	0.216	0.216	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.045	-0.021	18.118	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.031	-0.028	20.395	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.014	0.028	23.618	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.031	-0.027	24.597	0.026	0.026	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.037	0.004	23.498	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.009	0.025	23.922	0.011	0.011	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.003	0.011	25.806	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.019	0.002	21.376	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.790	-0.882	20.332	0.347	0.347	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.060	-0.044	21.083	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.026	-0.007	20.736	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.004	0.009	16.019	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	HIS	0	0.012	0.006	17.136	0.008	0.008	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.872	-0.903	19.270	0.139	0.139	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.037	0.008	17.595	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.818	0.887	11.058	-0.851	-0.851	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.743	0.852	15.707	-0.196	-0.196	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.013	0.011	18.466	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.010	-0.001	14.471	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.040	-0.004	13.283	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.833	0.911	8.937	-0.154	-0.154	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.042	0.009	11.676	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.013	-0.017	10.927	0.181	0.181	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.002	0.015	12.837	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.052	-0.029	14.418	0.035	0.035	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.012	-0.011	16.898	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	143	HIS	0	0.001	-0.028	18.881	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.803	-0.882	21.997	0.117	0.117	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.012	-0.026	24.948	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	GLN	0	-0.039	-0.009	26.838	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.812	0.895	28.115	-0.125	-0.125	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.007	0.002	24.023	0.013	0.013	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.042	-0.015	23.680	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.010	-0.014	25.083	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.036	-0.008	20.956	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.832	-0.910	21.110	0.156	0.156	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.806	-0.876	21.817	0.222	0.222	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.039	-0.019	18.039	0.027	0.027	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.001	0.005	17.133	0.050	0.050	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.030	-0.011	17.309	0.052	0.052	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.787	0.859	18.803	-0.175	-0.175	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.038	0.012	13.013	0.048	0.048	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.922	0.966	13.931	-0.214	-0.214	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.004	-0.007	15.539	0.047	0.047	0.000	0.000	0.000	0.000
159	A	161	MET	0	-0.039	0.009	13.967	0.025	0.025	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.083	0.027	9.649	0.219	0.219	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.086	-0.039	12.756	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.772	0.866	15.961	-0.363	-0.363	0.000	0.000	0.000	0.000
163	A	165	GLN	0	0.001	0.000	13.051	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.011	0.010	11.589	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.814	-0.885	8.226	1.206	1.206	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.049	-0.033	6.529	0.730	0.730	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.025	0.011	8.705	-0.291	-0.291	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.812	0.893	11.062	-0.274	-0.274	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.022	-0.011	13.606	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.003	-0.003	16.809	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.005	0.001	19.588	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	MET	0	0.044	0.021	22.888	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.086	-0.020	25.042	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.042	-0.054	27.530	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.807	-0.893	30.153	0.050	0.050	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.019	0.001	28.615	0.004	0.004	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.021	-0.036	27.445	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.759	-0.847	26.620	0.093	0.093	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.043	-0.021	23.101	0.013	0.013	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.001	-0.005	22.570	0.006	0.006	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.011	0.005	22.709	0.005	0.005	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.009	0.008	18.064	0.014	0.014	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.024	0.000	18.252	0.023	0.023	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.001	-0.009	17.843	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.004	0.001	18.395	0.009	0.009	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.065	-0.027	13.175	0.046	0.046	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.041	0.024	13.616	0.015	0.015	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.846	-0.886	14.592	0.188	0.188	0.000	0.000	0.000	0.000
189	A	191	MET	0	0.013	0.003	10.937	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.015	-0.008	6.821	0.089	0.089	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.052	-0.042	10.146	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	194	HIS	0	-0.039	-0.004	12.847	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.105	-0.088	12.790	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.014	0.017	7.824	0.095	0.095	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.031	-0.023	6.890	-0.314	-0.314	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.040	-0.006	4.812	0.772	0.874	-0.001	-0.009	-0.092	0.000
197	A	199	PRO	0	-0.024	-0.016	2.570	-2.839	-1.513	0.621	-0.724	-1.223	0.004
198	A	200	ILE	0	0.031	0.028	5.344	-0.326	-0.331	-0.001	-0.002	0.009	0.000
199	A	201	VAL	0	-0.036	-0.011	8.726	-0.147	-0.147	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.003	-0.023	11.183	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	MET	0	-0.019	-0.001	14.716	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.044	0.032	17.793	0.005	0.005	0.000	0.000	0.000	0.000
203	A	205	MET	0	-0.063	-0.027	21.523	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.077	0.020	23.963	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.017	-0.019	25.942	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.001	0.005	27.185	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.071	0.037	23.775	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.001	0.018	21.992	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.051	0.015	21.304	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.000	0.009	18.025	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.875	0.947	16.657	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.009	0.006	16.627	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.009	-0.021	17.025	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.035	0.022	13.135	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	217	GLN	0	0.010	-0.013	10.184	0.063	0.063	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.056	-0.004	12.187	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.005	-0.011	14.096	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.067	0.019	9.982	0.035	0.035	0.000	0.000	0.000	0.000
219	A	221	SER	0	-0.065	-0.009	9.239	0.150	0.150	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.026	-0.001	5.692	-0.121	-0.121	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.038	-0.018	7.584	-0.128	-0.128	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.020	-0.026	10.258	0.024	0.024	0.000	0.000	0.000	0.000
223	A	225	PHE	0	0.035	0.020	13.284	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.005	-0.004	17.013	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.032	0.003	20.167	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	237	LEU	0	0.069	0.034	21.155	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	SER	0	0.001	0.005	23.249	0.005	0.005	0.000	0.000	0.000	0.000
228	A	239	VAL	0	0.054	0.024	19.304	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	240	GLN	0	0.039	0.022	20.614	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.019	-0.008	23.081	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	242	LEU	0	-0.019	-0.003	17.189	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	243	ARG	1	0.868	0.898	14.103	0.160	0.160	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.025	-0.010	18.803	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	245	TYR	0	-0.001	0.003	20.898	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	246	LEU	0	0.011	0.007	14.083	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.898	0.946	17.072	0.091	0.091	0.000	0.000	0.000	0.000
237	A	248	THR	0	-0.106	-0.066	18.320	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	249	PHE	0	-0.052	-0.027	18.362	0.012	0.012	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.847	-0.878	14.376	-0.240	-0.240	0.000	0.000	0.000	0.000
240	A	251	GLN	0	-0.112	-0.070	13.705	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)