FMO DATABASE

FMODB ID: R9LY8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3133597.78426
FMO2-HF: Nuclear repulsion	3038317.254604
FMO2-HF: Total energy	-95280.529657
FMO2-MP2: Total energy	-95553.462591

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.
-7.844	-0.341	4.877	-4.715	-7.663	-0.028

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 : -0.037 / q_NPA : -0.007

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	-0.063	-0.033	3.295	-2.115	-0.001	0.011	-0.800	-1.325	0.005
4	A	6	VAL	0	0.021	0.006	5.369	0.261	0.320	-0.001	-0.005	-0.053	0.000
5	A	7	LYS	1	0.852	0.908	9.010	0.011	0.011	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.027	-0.017	8.958	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.018	0.022	8.119	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.803	0.855	3.437	1.439	1.916	0.013	-0.118	-0.372	0.000
9	A	11	ILE	0	0.039	0.021	4.546	-0.242	0.072	0.000	-0.056	-0.256	0.000
10	A	12	GLY	0	0.057	0.015	2.521	-1.431	0.034	2.162	-1.850	-1.777	-0.017
11	A	13	GLU	-1	-0.812	-0.870	2.295	-6.528	-4.196	2.279	-1.486	-3.125	-0.016
12	A	14	GLY	0	-0.023	-0.003	4.135	0.283	0.320	0.000	-0.019	-0.018	0.000
13	A	15	ASN	0	-0.010	-0.032	7.866	0.011	0.011	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.010	0.001	8.992	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.819	0.934	6.513	0.609	0.609	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.003	-0.010	10.863	0.057	0.057	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.013	0.015	13.053	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.011	0.007	15.654	0.005	0.005	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.043	-0.014	19.367	0.005	0.005	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.007	0.018	21.273	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.002	-0.024	24.294	0.010	0.010	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.001	0.020	26.853	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.029	0.009	29.729	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.022	-0.003	32.261	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.052	0.013	31.638	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.963	-0.985	31.629	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.850	-0.908	32.126	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.032	-0.007	26.697	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.024	-0.019	27.561	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.015	0.005	28.538	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.878	-0.955	26.351	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.000	0.006	24.215	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.008	0.016	24.258	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.019	-0.010	26.016	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.019	-0.025	21.161	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.031	-0.012	21.583	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.038	-0.017	22.782	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.036	-0.005	21.915	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.880	-0.931	18.764	-0.154	-0.154	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.062	-0.018	16.969	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.819	-0.897	11.952	-0.245	-0.245	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.056	-0.034	11.276	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.050	0.027	14.953	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.884	-0.936	17.106	0.128	0.128	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.008	0.010	18.550	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.780	0.850	21.742	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.031	0.002	23.168	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.734	-0.824	25.244	0.077	0.077	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.011	-0.048	26.109	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.130	-0.082	28.745	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.878	-0.952	30.468	0.029	0.029	0.000	0.000	0.000	0.000
52	A	54	ASN	0	-0.051	-0.028	33.256	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.006	0.003	28.451	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.030	-0.025	31.167	0.006	0.006	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.867	-0.926	33.861	0.047	0.047	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.024	-0.015	30.322	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.013	-0.002	30.150	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.836	-0.882	31.805	0.032	0.032	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.014	0.017	26.742	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.062	-0.021	26.923	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.029	0.004	27.405	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.062	0.039	28.179	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.020	-0.037	23.630	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.007	-0.015	24.375	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.016	0.014	25.782	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.044	0.025	22.710	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.032	-0.001	18.308	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.939	-0.967	22.177	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.817	0.904	24.806	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.030	0.020	18.870	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.044	-0.019	19.697	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.045	-0.026	15.776	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.897	0.940	15.094	0.074	0.074	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.073	-0.039	11.341	0.024	0.024	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.043	0.021	14.388	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.064	-0.019	13.752	0.026	0.026	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.021	0.019	16.187	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.035	-0.053	18.218	0.035	0.035	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.016	0.012	20.423	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.730	0.838	18.783	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.031	-0.057	23.935	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.047	0.015	26.669	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.905	0.950	28.357	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.792	-0.896	22.196	0.173	0.173	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.015	-0.020	24.749	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.026	0.003	26.791	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.879	-0.918	27.541	0.045	0.045	0.000	0.000	0.000	0.000
88	A	90	MET	0	-0.053	-0.018	30.391	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.033	-0.011	31.303	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.031	-0.001	29.026	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.003	0.014	31.893	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.797	-0.905	28.950	0.130	0.130	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.962	-0.979	29.666	0.086	0.086	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.002	-0.017	31.046	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	TYR	0	-0.002	0.016	22.205	0.008	0.008	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.027	-0.006	23.423	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.021	-0.007	26.912	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.015	0.024	26.190	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.004	-0.028	20.526	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	102	HIS	0	-0.006	-0.010	23.822	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.815	-0.889	25.747	0.081	0.081	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.033	0.008	22.867	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.045	-0.008	20.463	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.786	0.896	22.828	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.835	0.895	25.930	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.014	0.018	24.611	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.032	-0.008	21.970	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.008	-0.029	18.028	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.782	-0.868	13.547	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.066	-0.039	9.742	0.048	0.048	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.053	0.026	13.861	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.748	-0.830	15.221	0.271	0.271	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.007	0.009	16.778	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.679	-0.794	17.931	0.179	0.179	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.066	-0.036	18.369	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.060	-0.056	20.040	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.005	0.042	23.204	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.020	-0.027	24.624	0.021	0.021	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.078	0.025	23.556	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.005	0.029	23.979	0.014	0.014	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.001	-0.007	25.906	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.043	0.010	21.308	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.827	-0.896	20.758	0.326	0.326	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.070	-0.042	21.307	0.011	0.011	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.018	-0.002	20.797	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.012	0.013	16.277	0.004	0.004	0.000	0.000	0.000	0.000
127	A	129	HIS	0	-0.007	-0.003	17.914	0.026	0.026	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.855	-0.912	19.601	0.172	0.172	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.026	0.010	17.643	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.819	0.888	11.315	-0.858	-0.858	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.754	0.876	16.115	-0.205	-0.205	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.017	-0.002	18.705	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.039	-0.017	14.886	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.050	-0.013	14.211	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.906	0.951	8.598	-0.334	-0.334	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.028	-0.001	11.609	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.030	-0.024	10.852	0.143	0.143	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.000	0.018	12.724	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.056	-0.033	14.166	0.014	0.014	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.004	-0.004	16.684	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	143	HIS	0	-0.004	-0.031	18.954	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.821	-0.894	21.994	0.092	0.092	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.008	-0.021	25.045	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	GLN	0	-0.040	-0.023	27.043	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.831	0.912	28.173	-0.094	-0.094	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.015	0.002	24.261	0.009	0.009	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.052	-0.016	23.755	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.018	-0.017	25.363	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.067	0.004	21.459	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.849	-0.914	21.570	0.113	0.113	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.822	-0.882	22.043	0.178	0.178	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.016	-0.009	18.271	0.022	0.022	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.004	0.006	17.083	0.039	0.039	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.026	-0.014	17.565	0.044	0.044	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.798	0.864	19.194	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.013	-0.001	13.258	0.038	0.038	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.935	0.962	14.387	-0.196	-0.196	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.012	-0.008	15.782	0.050	0.050	0.000	0.000	0.000	0.000
159	A	161	MET	0	-0.040	0.005	14.181	0.024	0.024	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.086	0.030	9.710	0.177	0.177	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.081	-0.036	12.926	0.030	0.030	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.776	0.890	15.969	-0.333	-0.333	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.008	-0.010	13.005	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.017	0.019	11.758	0.010	0.010	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.811	-0.883	8.005	1.256	1.256	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.035	-0.024	6.408	0.493	0.493	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.020	0.015	8.672	-0.185	-0.185	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.875	0.932	11.186	-0.229	-0.229	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.013	-0.011	13.634	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.005	0.002	16.972	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.016	0.003	19.584	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	MET	0	0.030	0.026	22.757	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.078	-0.011	24.924	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.043	-0.044	27.498	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.809	-0.901	30.297	0.026	0.026	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.006	-0.007	29.028	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.008	-0.027	27.856	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.778	-0.869	26.804	0.058	0.058	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.033	-0.016	23.440	0.008	0.008	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.004	0.002	22.830	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.017	0.009	22.862	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.001	0.008	18.369	0.009	0.009	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.026	-0.005	18.581	0.013	0.013	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.002	-0.011	18.193	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.009	0.006	18.729	0.007	0.007	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.059	-0.025	13.517	0.037	0.037	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.032	0.017	14.057	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.881	-0.926	14.769	0.130	0.130	0.000	0.000	0.000	0.000
189	A	191	MET	0	0.000	0.001	11.359	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.006	-0.003	7.047	0.075	0.075	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.055	-0.042	10.423	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	194	HIS	0	-0.032	-0.007	12.906	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.082	-0.054	12.917	0.011	0.011	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.008	0.021	8.385	0.089	0.089	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.020	-0.013	6.677	-0.277	-0.277	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.060	-0.018	4.844	1.140	1.140	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.017	-0.013	2.594	-1.747	-1.042	0.413	-0.381	-0.737	0.000
198	A	200	ILE	0	0.030	0.022	5.418	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.054	-0.018	9.008	-0.130	-0.130	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.005	-0.020	11.372	0.009	0.009	0.000	0.000	0.000	0.000
201	A	203	MET	0	-0.022	-0.012	14.868	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.041	0.022	18.017	0.009	0.009	0.000	0.000	0.000	0.000
203	A	205	MET	0	-0.062	-0.032	21.650	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.075	0.023	23.735	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.025	-0.028	25.942	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.023	0.014	27.736	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.064	0.035	23.925	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	MET	0	0.017	0.037	22.272	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.053	0.015	21.744	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.025	-0.004	18.617	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.923	0.973	17.196	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.001	0.003	17.240	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.008	-0.015	16.907	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.031	0.020	12.876	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	GLN	0	0.032	0.013	10.199	0.046	0.046	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.060	-0.003	11.988	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.019	-0.008	14.476	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.047	0.027	10.281	0.033	0.033	0.000	0.000	0.000	0.000
219	A	221	SER	0	-0.054	-0.009	9.728	0.107	0.107	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.010	-0.023	6.091	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.035	-0.019	8.096	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.013	-0.021	10.748	0.028	0.028	0.000	0.000	0.000	0.000
223	A	225	PHE	0	0.013	0.001	13.877	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.013	-0.002	17.349	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.027	0.010	20.241	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	237	LEU	0	0.039	0.017	21.917	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	SER	0	-0.012	-0.015	22.673	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	VAL	0	0.089	0.030	19.359	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	240	GLN	0	0.011	0.012	20.540	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.023	-0.016	22.449	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	242	LEU	0	-0.010	0.014	17.603	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	243	ARG	1	0.879	0.908	13.848	0.180	0.180	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.021	-0.016	18.534	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	245	TYR	0	-0.024	-0.025	20.935	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	246	LEU	0	-0.013	-0.007	14.041	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.928	0.970	16.743	0.114	0.114	0.000	0.000	0.000	0.000
237	A	248	THR	0	-0.080	-0.037	18.161	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	249	PHE	0	-0.059	-0.030	18.476	0.007	0.007	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.871	-0.899	14.234	-0.286	-0.286	0.000	0.000	0.000	0.000
240	A	251	GLN	0	-0.087	-0.050	13.935	0.018	0.018	0.000	0.000	0.000	0.000

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