FMO DATABASE

FMODB ID: Z6ZNN

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:

Apendix: None

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3130309.288348
FMO2-HF: Nuclear repulsion	3035029.821126
FMO2-HF: Total energy	-95279.467223
FMO2-MP2: Total energy	-95552.378524

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.
-11.194	-3.692	6.303	-5.563	-8.242	-0.036

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 : -0.028 / 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	5	ILE	0	-0.064	-0.036	3.424	-2.875	-0.295	0.008	-1.068	-1.521	0.007
4	A	6	VAL	0	0.029	0.015	5.406	0.211	0.211	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.912	0.957	9.040	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.023	-0.014	9.006	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.013	0.021	7.935	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.887	0.937	3.384	0.822	1.158	0.010	-0.062	-0.284	0.000
9	A	11	ILE	0	0.041	0.017	4.527	-0.292	0.027	-0.001	-0.057	-0.261	0.000
10	A	12	GLY	0	0.048	0.011	2.490	-1.622	-0.202	2.332	-1.942	-1.810	-0.018
11	A	13	GLU	-1	-0.889	-0.951	2.060	-7.393	-5.391	3.644	-2.102	-3.544	-0.025
12	A	14	GLY	0	-0.034	-0.009	4.316	0.223	0.247	0.000	-0.017	-0.006	0.000
13	A	15	ASN	0	0.023	0.005	8.034	0.012	0.012	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.005	-0.002	9.261	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.824	0.943	6.929	0.376	0.376	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.008	-0.009	10.905	0.031	0.031	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.017	0.018	13.151	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.014	0.006	15.626	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.045	-0.012	19.340	0.007	0.007	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.011	0.015	21.261	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.009	-0.018	24.283	0.007	0.007	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.007	0.020	26.849	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.039	0.018	29.728	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.069	0.033	32.263	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.060	0.019	31.637	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.979	-0.996	31.620	0.014	0.014	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.855	-0.931	32.065	0.012	0.012	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.036	-0.009	26.672	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.026	-0.021	27.545	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.004	0.007	28.544	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.898	-0.963	26.523	0.010	0.010	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.005	0.009	24.216	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.004	0.013	24.261	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.021	-0.012	26.014	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.012	-0.027	21.138	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.054	-0.032	21.575	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.079	-0.035	22.774	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.009	0.006	21.903	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.883	-0.941	18.888	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.074	-0.037	16.940	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.810	-0.898	11.934	-0.140	-0.140	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.059	-0.035	11.282	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.052	0.029	14.940	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.887	-0.940	17.065	0.101	0.101	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.001	0.011	18.547	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.779	0.866	21.551	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.048	0.011	23.414	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.742	-0.849	25.314	0.061	0.061	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.030	0.001	26.403	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.141	-0.094	28.776	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.907	-0.963	30.481	0.031	0.031	0.000	0.000	0.000	0.000
52	A	54	ASN	0	-0.042	-0.020	33.278	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.001	-0.002	28.561	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.030	-0.030	31.198	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.887	-0.941	33.893	0.049	0.049	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.027	-0.008	30.382	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.005	-0.002	30.179	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.825	-0.859	31.825	0.042	0.042	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.024	0.018	26.755	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.048	-0.008	26.942	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.030	0.029	27.419	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.066	0.041	28.177	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.050	-0.078	23.689	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.005	-0.009	24.376	0.007	0.007	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.009	0.004	25.806	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.043	0.029	22.625	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.030	-0.008	18.447	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-1.003	-0.999	22.196	0.023	0.023	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.857	0.932	24.823	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.039	0.024	18.894	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.055	-0.023	19.704	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.064	-0.032	15.794	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.914	0.961	15.104	0.026	0.026	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.068	-0.035	11.357	0.016	0.016	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.032	0.014	14.404	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.060	-0.014	13.883	0.025	0.025	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.012	0.012	16.197	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.017	-0.043	18.279	0.026	0.026	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.006	0.010	20.450	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.715	0.838	18.638	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.017	-0.063	23.968	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.050	0.018	26.710	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.901	0.945	28.501	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.844	-0.941	22.496	0.105	0.105	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.028	-0.030	24.781	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.041	-0.005	26.821	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.914	-0.957	27.569	0.033	0.033	0.000	0.000	0.000	0.000
88	A	90	MET	0	-0.046	-0.013	30.420	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.040	-0.017	31.339	0.005	0.005	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.021	-0.008	29.239	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.003	0.012	31.942	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.838	-0.938	29.135	0.096	0.096	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.962	-0.980	29.725	0.073	0.073	0.000	0.000	0.000	0.000
94	A	96	ASN	0	0.010	-0.008	31.101	0.004	0.004	0.000	0.000	0.000	0.000
95	A	97	TYR	0	-0.017	0.008	22.126	0.007	0.007	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.015	-0.009	23.795	0.007	0.007	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.022	-0.004	26.967	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.007	0.023	26.258	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.033	0.006	20.884	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	HIS	0	-0.014	-0.016	23.868	0.009	0.009	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.953	-0.976	25.798	0.087	0.087	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.010	-0.009	22.904	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.041	-0.004	20.647	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.874	0.947	22.870	-0.104	-0.104	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.916	0.944	25.930	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.025	0.028	24.642	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.025	-0.005	21.983	0.006	0.006	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.020	-0.032	17.427	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.795	-0.894	13.609	0.112	0.112	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.070	-0.043	9.681	0.056	0.056	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.046	0.023	13.887	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.763	-0.864	15.269	0.195	0.195	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.012	-0.007	16.829	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.706	-0.812	17.990	0.121	0.121	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.057	-0.034	18.249	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.063	-0.056	20.107	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.021	0.044	23.271	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.012	0.004	24.643	0.014	0.014	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.084	0.029	23.274	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.004	0.030	23.703	0.012	0.012	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.009	-0.012	25.670	0.006	0.006	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.031	0.002	21.347	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.850	-0.927	20.497	0.240	0.240	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.073	-0.042	21.147	0.014	0.014	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.008	0.002	20.844	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.000	0.012	16.203	0.010	0.010	0.000	0.000	0.000	0.000
127	A	129	HIS	0	-0.010	-0.009	17.946	0.040	0.040	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.961	-0.980	19.601	0.171	0.171	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.021	0.009	17.509	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.872	0.931	11.753	-0.665	-0.665	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.888	0.959	16.288	-0.186	-0.186	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.016	-0.001	19.076	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.046	-0.023	15.090	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.039	-0.004	14.211	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.890	0.944	8.388	-0.667	-0.667	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.035	-0.001	11.694	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.026	-0.018	10.809	0.093	0.093	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.003	0.017	12.777	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.050	-0.023	14.222	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.008	0.017	16.735	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	143	HIS	0	-0.014	-0.012	18.782	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.819	-0.907	22.032	0.050	0.050	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.012	-0.026	25.081	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	GLN	0	-0.060	-0.032	27.069	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.888	0.952	28.224	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.026	0.004	24.190	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.052	-0.014	23.718	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.062	0.027	25.399	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.083	0.008	20.959	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.904	-0.962	21.323	0.035	0.035	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.855	-0.893	21.725	0.094	0.094	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.018	-0.012	18.202	0.014	0.014	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.007	0.013	16.849	0.021	0.021	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.023	-0.016	17.207	0.024	0.024	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.836	0.876	18.761	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.018	0.005	13.409	0.027	0.027	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.937	0.963	13.931	-0.081	-0.081	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.009	-0.008	15.350	0.040	0.040	0.000	0.000	0.000	0.000
159	A	161	MET	0	-0.048	-0.001	14.044	0.023	0.023	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.080	0.027	9.299	0.081	0.081	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.085	-0.038	12.390	0.039	0.039	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.800	0.923	15.431	-0.220	-0.220	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.021	-0.015	12.593	0.027	0.027	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.011	0.014	11.499	0.034	0.034	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.852	-0.913	8.135	1.071	1.071	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.034	-0.024	6.401	0.273	0.273	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.021	0.010	8.733	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.959	0.977	11.231	-0.153	-0.153	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.018	-0.007	13.676	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.016	-0.005	17.009	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.016	0.006	19.609	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	MET	0	0.022	0.020	22.783	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.064	-0.010	24.872	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.028	-0.034	27.511	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.873	-0.942	30.355	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.001	-0.020	29.023	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.028	0.012	27.858	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.776	-0.866	26.828	0.012	0.012	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.050	-0.028	23.315	0.003	0.003	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.007	0.005	22.835	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.019	0.007	22.873	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.006	0.005	18.353	0.002	0.002	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.028	-0.017	18.581	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.011	0.000	18.202	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.003	0.009	18.655	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.061	-0.008	13.415	0.018	0.018	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.018	0.006	13.976	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.866	-0.922	14.764	0.010	0.010	0.000	0.000	0.000	0.000
189	A	191	MET	0	-0.024	-0.010	11.344	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.009	-0.005	7.360	0.025	0.025	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.013	-0.015	10.412	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	194	HIS	0	-0.063	-0.017	12.942	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.064	-0.042	12.772	0.023	0.023	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.015	0.019	8.119	0.073	0.073	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.054	-0.022	6.427	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.017	-0.004	4.326	0.472	0.572	-0.001	-0.008	-0.091	0.000
197	A	199	PRO	0	-0.021	-0.016	2.718	-1.341	-0.620	0.311	-0.307	-0.725	0.000
198	A	200	ILE	0	0.035	0.026	5.469	0.069	0.069	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.055	-0.020	9.025	-0.073	-0.073	0.000	0.000	0.000	0.000
200	A	202	THR	0	-0.004	-0.028	11.391	0.012	0.012	0.000	0.000	0.000	0.000
201	A	203	MET	0	-0.047	-0.027	14.884	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.052	0.023	18.023	0.010	0.010	0.000	0.000	0.000	0.000
203	A	205	MET	0	-0.052	-0.025	21.656	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.067	0.019	23.739	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.028	-0.029	25.933	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.027	0.012	27.720	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.077	0.040	23.925	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	210	MET	0	0.002	0.038	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.048	0.013	21.719	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.030	-0.023	18.651	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.945	0.978	17.179	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.001	0.008	17.206	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.013	-0.004	17.032	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.036	0.020	12.842	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	217	GLN	0	0.075	0.042	10.779	0.029	0.029	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.075	-0.012	12.149	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.020	-0.010	14.584	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.056	0.032	10.267	0.014	0.014	0.000	0.000	0.000	0.000
219	A	221	SER	0	-0.049	-0.011	9.733	0.053	0.053	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.014	-0.022	6.100	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.038	-0.019	8.076	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.013	-0.020	10.729	0.009	0.009	0.000	0.000	0.000	0.000
223	A	225	PHE	0	-0.010	-0.008	13.864	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.002	-0.006	17.329	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.024	0.009	20.210	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.006	-0.018	22.124	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	SER	0	0.036	0.022	22.638	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	VAL	0	0.088	0.032	19.192	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	240	GLN	0	0.023	0.018	20.758	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.035	-0.018	22.733	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	242	LEU	0	0.002	0.013	17.837	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	243	ARG	1	0.876	0.930	13.787	0.109	0.109	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.038	-0.026	18.810	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	245	TYR	0	-0.042	-0.036	21.187	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	246	LEU	0	-0.019	-0.007	14.177	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.986	1.003	16.960	0.095	0.095	0.000	0.000	0.000	0.000
237	A	248	THR	0	-0.095	-0.043	18.383	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	249	PHE	0	-0.073	-0.040	18.729	0.004	0.004	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.918	-0.947	14.373	-0.251	-0.251	0.000	0.000	0.000	0.000
240	A	251	GLN	0	-0.080	-0.043	14.094	0.005	0.005	0.000	0.000	0.000	0.000

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