FMO DATABASE

FMODB ID: Z6RMN

Calculation Name: 5D6H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D6H

Chain ID: A

ChEMBL ID:

UniProt ID: Q6XBY4

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2662042.275912
FMO2-HF: Nuclear repulsion	2573810.222089
FMO2-HF: Total energy	-88232.053823
FMO2-MP2: Total energy	-88493.16763

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:1:ALA)

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

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.
-18.99	-15.059	11.598	-6.96	-8.564	-0.061

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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	3	PHE	0	0.020	0.005	2.349	-0.649	0.942	1.835	-1.336	-2.090	-0.002
4	A	4	LEU	0	0.000	0.025	5.492	-0.096	-0.096	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.006	-0.012	7.472	0.044	0.044	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.011	0.017	10.706	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.046	0.017	14.439	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.041	0.003	13.051	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.010	-0.019	15.948	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.010	0.025	16.982	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.774	0.857	19.770	0.077	0.077	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.001	-0.010	22.700	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.731	-0.835	25.886	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.019	-0.003	29.462	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.040	-0.032	32.225	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.750	-0.830	26.800	-0.073	-0.073	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.974	0.974	28.617	0.057	0.057	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.023	-0.018	23.439	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.024	0.027	20.148	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.016	-0.007	18.081	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.006	0.003	12.578	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.003	-0.007	13.231	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.009	-0.004	7.752	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.017	-0.022	8.855	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.002	0.000	4.445	0.057	0.139	-0.001	-0.019	-0.062	0.000
26	A	26	THR	0	-0.012	-0.012	5.962	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.036	0.036	4.339	-0.038	-0.001	-0.001	-0.008	-0.027	0.000
28	A	28	LYS	1	0.918	0.946	5.379	-1.019	-0.983	-0.001	0.000	-0.034	0.000
29	A	29	THR	0	0.028	0.012	4.176	-0.199	-0.118	-0.001	-0.007	-0.073	0.000
30	A	30	ASP	-1	-0.773	-0.874	5.570	0.577	0.577	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.023	0.023	2.872	-0.285	0.142	0.204	-0.163	-0.468	0.001
32	A	32	MET	0	-0.028	-0.022	4.608	0.160	0.172	-0.001	-0.008	-0.003	0.000
33	A	33	VAL	0	0.011	0.009	5.406	-0.412	-0.412	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.018	0.012	7.551	0.206	0.206	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.043	-0.017	10.405	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.908	0.940	12.665	0.452	0.452	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.026	0.009	15.443	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.013	0.018	15.823	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.822	0.892	20.288	0.129	0.129	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.086	-0.060	21.943	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.026	0.017	23.900	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.018	-0.028	25.909	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.848	-0.913	28.497	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.017	-0.014	30.297	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.072	-0.030	31.881	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.981	0.990	27.013	0.142	0.142	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.821	-0.883	22.855	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.064	-0.035	24.139	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.006	-0.025	20.073	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.015	-0.007	22.754	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.862	-0.936	21.113	-0.236	-0.236	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.043	-0.035	21.901	0.026	0.026	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.025	0.014	23.904	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.768	-0.833	26.066	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.010	-0.012	21.589	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.031	0.024	21.869	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.006	0.004	16.470	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.026	0.007	17.867	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.006	-0.006	13.628	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.065	0.020	14.879	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.004	-0.005	11.825	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.004	0.004	10.316	0.054	0.054	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.894	0.948	8.781	-0.232	-0.232	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.026	-0.008	6.502	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.853	0.909	6.964	-0.158	-0.158	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.009	0.004	7.532	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.025	0.022	8.464	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.858	-0.918	10.021	0.132	0.132	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.885	0.916	9.621	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.066	0.042	10.532	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.012	-0.019	12.226	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.001	0.016	11.333	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.942	0.969	15.159	0.077	0.077	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.011	-0.012	16.355	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.004	-0.013	20.193	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.837	0.927	23.745	0.072	0.072	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.045	-0.027	26.753	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.004	-0.009	28.701	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.033	-0.026	31.225	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.028	0.024	28.259	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.015	-0.006	32.797	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.752	-0.852	35.238	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.029	-0.010	37.718	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.844	0.915	33.598	0.084	0.084	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.712	-0.805	28.626	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.014	0.005	28.042	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.051	0.017	24.863	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.035	-0.061	21.262	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.865	0.945	15.803	0.302	0.302	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.011	0.018	13.444	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.042	-0.027	11.707	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.009	-0.001	7.007	0.065	0.065	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.789	-0.855	7.609	-0.879	-0.879	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.788	-0.899	1.973	-18.372	-17.825	9.431	-5.089	-4.889	-0.060
95	A	95	LEU	0	-0.044	-0.022	5.396	0.227	0.231	-0.001	-0.001	-0.001	0.000
96	A	96	PRO	0	0.010	0.011	6.529	-0.132	-0.132	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.022	-0.008	6.620	0.300	0.300	0.000	0.000	0.000	0.000
98	A	108	SER	0	0.036	0.006	19.316	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	109	LYS	1	0.874	0.941	10.522	-0.335	-0.335	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.071	0.044	13.071	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	111	SER	0	-0.038	-0.027	8.626	0.100	0.100	0.000	0.000	0.000	0.000
102	A	112	PHE	0	0.008	-0.007	5.649	0.014	0.014	0.000	0.000	0.000	0.000
103	A	113	GLN	0	-0.004	0.002	5.106	0.061	0.061	0.000	0.000	0.000	0.000
104	A	114	MET	0	-0.042	-0.020	2.984	0.600	1.307	0.117	-0.185	-0.638	0.000
105	A	115	ARG	1	0.891	0.913	5.220	0.953	1.017	-0.001	0.000	-0.062	0.000
106	A	116	TYR	0	0.018	0.014	3.631	-0.271	0.072	0.018	-0.144	-0.217	0.000
107	A	117	SER	0	0.028	0.001	8.798	0.104	0.104	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.030	-0.002	12.532	0.015	0.015	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.043	-0.009	15.086	0.007	0.007	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.003	0.001	18.628	0.003	0.003	0.000	0.000	0.000	0.000
111	A	121	PHE	0	0.015	0.008	20.591	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	ALA	0	-0.012	-0.003	24.395	0.004	0.004	0.000	0.000	0.000	0.000
113	A	123	TYR	0	-0.012	-0.038	26.986	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.043	0.040	30.764	0.001	0.001	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.831	0.868	34.169	0.056	0.056	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.031	0.011	37.199	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.053	-0.011	33.316	0.001	0.001	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.029	0.006	31.572	0.000	0.000	0.000	0.000	0.000	0.000
119	A	129	SER	0	-0.016	-0.047	27.296	0.000	0.000	0.000	0.000	0.000	0.000
120	A	130	GLY	0	0.015	0.005	29.300	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.003	0.001	24.646	0.004	0.004	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.034	0.026	28.724	0.003	0.003	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.764	-0.885	31.085	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.887	-0.930	33.755	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.014	-0.018	31.437	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.041	-0.025	31.959	0.002	0.002	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.894	0.943	35.593	0.033	0.033	0.000	0.000	0.000	0.000
128	A	138	LEU	0	-0.062	-0.002	35.385	0.002	0.002	0.000	0.000	0.000	0.000
129	A	139	ASN	0	0.040	-0.020	33.105	0.001	0.001	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.018	-0.004	37.585	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.877	0.941	40.634	0.040	0.040	0.000	0.000	0.000	0.000
132	A	142	ASN	0	-0.019	-0.012	38.629	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.056	0.019	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.051	0.024	38.941	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.026	0.013	35.860	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.839	0.903	34.244	0.058	0.058	0.000	0.000	0.000	0.000
137	A	147	PRO	0	0.050	0.041	32.177	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	VAL	0	-0.017	-0.018	34.331	0.005	0.005	0.000	0.000	0.000	0.000
139	A	149	LEU	0	0.013	0.018	32.924	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	150	GLN	0	0.059	0.025	37.014	0.003	0.003	0.000	0.000	0.000	0.000
141	A	151	TRP	0	0.008	0.005	37.295	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	152	SER	0	-0.011	-0.006	38.370	0.005	0.005	0.000	0.000	0.000	0.000
143	A	153	VAL	0	0.025	0.012	38.219	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.941	0.983	39.413	0.066	0.066	0.000	0.000	0.000	0.000
145	A	155	ASN	0	0.039	0.018	39.194	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	156	ASN	0	0.012	0.012	38.651	0.005	0.005	0.000	0.000	0.000	0.000
147	A	157	GLN	0	0.015	0.014	41.179	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	GLN	0	-0.013	-0.008	41.054	0.000	0.000	0.000	0.000	0.000	0.000
149	A	159	GLY	0	0.009	-0.006	37.567	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	160	GLN	0	0.003	0.017	34.656	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.015	-0.048	37.790	0.001	0.001	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.799	-0.870	34.783	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.018	-0.004	33.451	0.007	0.007	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.046	-0.038	33.762	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.030	0.004	31.318	0.006	0.006	0.000	0.000	0.000	0.000
156	A	166	LYS	1	0.870	0.939	34.055	0.064	0.064	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.005	-0.013	31.616	0.011	0.011	0.000	0.000	0.000	0.000
158	A	168	ASN	0	-0.020	-0.022	35.132	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	169	GLY	0	0.002	0.018	36.308	0.003	0.003	0.000	0.000	0.000	0.000
160	A	170	GLN	0	-0.005	-0.017	34.704	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.814	0.910	28.678	0.092	0.092	0.000	0.000	0.000	0.000
162	A	172	PHE	0	-0.051	-0.014	25.470	0.002	0.002	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.008	0.015	29.275	0.006	0.006	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.803	0.873	21.737	0.133	0.133	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.003	0.005	26.353	0.006	0.006	0.000	0.000	0.000	0.000
166	A	176	SER	0	0.001	-0.004	25.909	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	177	ALA	0	0.003	0.011	26.998	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.010	-0.001	30.347	0.000	0.000	0.000	0.000	0.000	0.000
169	A	179	LYS	1	0.862	0.933	33.918	0.058	0.058	0.000	0.000	0.000	0.000
170	A	180	THR	0	0.042	0.006	37.436	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	181	SER	0	-0.010	-0.016	40.739	0.002	0.002	0.000	0.000	0.000	0.000
172	A	182	LYN	0	0.053	0.015	40.356	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.011	-0.004	40.166	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.019	0.038	40.758	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	ASN	0	0.023	0.000	37.329	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	186	ASP	-1	-0.877	-0.940	33.282	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	187	ILE	0	-0.026	-0.013	35.131	0.002	0.002	0.000	0.000	0.000	0.000
178	A	188	SER	0	-0.013	-0.019	33.688	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	189	LEU	0	0.018	0.015	30.599	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.078	0.055	29.354	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	191	LYS	1	0.721	0.847	28.892	0.087	0.087	0.000	0.000	0.000	0.000
182	A	192	ALA	0	-0.012	-0.002	28.466	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	193	ALA	0	-0.011	0.001	23.891	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	194	PHE	0	0.031	0.014	24.804	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	195	GLY	0	0.063	0.028	24.689	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	196	TYR	0	-0.030	-0.015	19.834	0.010	0.010	0.000	0.000	0.000	0.000
187	A	197	VAL	0	0.007	0.012	25.633	0.001	0.001	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.043	0.017	24.857	0.008	0.008	0.000	0.000	0.000	0.000
189	A	199	SER	0	0.006	-0.009	28.894	0.006	0.006	0.000	0.000	0.000	0.000
190	A	200	ASN	0	-0.074	-0.020	31.866	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	201	SER	0	0.032	0.035	30.968	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.090	-0.077	32.681	0.006	0.006	0.000	0.000	0.000	0.000
193	A	203	VAL	0	0.029	0.021	27.829	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	204	LYS	1	0.798	0.891	30.918	0.107	0.107	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.025	0.018	28.876	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	206	ALA	0	0.022	0.017	30.470	0.009	0.009	0.000	0.000	0.000	0.000
197	A	207	ILE	0	-0.009	-0.018	31.599	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.784	-0.878	33.557	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	209	GLN	0	0.059	0.043	35.989	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	210	SER	0	0.034	0.021	37.720	0.001	0.001	0.000	0.000	0.000	0.000
201	A	211	THR	0	0.030	-0.012	34.769	0.003	0.003	0.000	0.000	0.000	0.000
202	A	212	ALA	0	0.023	0.007	37.932	0.001	0.001	0.000	0.000	0.000	0.000
203	A	213	HIS	0	0.003	-0.017	40.041	0.001	0.001	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.882	-0.919	39.757	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	215	LEU	0	0.020	0.002	36.963	0.002	0.002	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.046	-0.024	41.568	0.001	0.001	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.825	0.914	44.421	0.044	0.044	0.000	0.000	0.000	0.000
208	A	218	THR	0	0.029	0.027	42.989	0.002	0.002	0.000	0.000	0.000	0.000
209	A	219	SER	0	0.024	-0.004	45.518	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	220	LYS	1	0.809	0.889	43.113	0.043	0.043	0.000	0.000	0.000	0.000
211	A	221	ILE	0	0.012	0.017	37.422	0.002	0.002	0.000	0.000	0.000	0.000
212	A	222	TYR	0	0.004	0.003	37.671	0.001	0.001	0.000	0.000	0.000	0.000
213	A	223	GLY	0	0.024	0.015	33.443	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	224	VAL	0	-0.009	-0.001	29.909	0.004	0.004	0.000	0.000	0.000	0.000
215	A	225	ASP	-1	-0.744	-0.842	29.441	-0.106	-0.106	0.000	0.000	0.000	0.000
216	A	226	SER	0	0.020	-0.003	25.462	0.001	0.001	0.000	0.000	0.000	0.000
217	A	227	SER	0	-0.079	-0.049	26.192	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.016	0.008	27.436	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	229	ILE	0	-0.039	-0.021	27.628	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	230	LYS	1	0.817	0.904	28.566	0.056	0.056	0.000	0.000	0.000	0.000
221	A	231	GLN	0	0.033	0.017	27.379	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	232	GLU	-1	-0.859	-0.916	30.012	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	233	LEU	0	-0.023	0.001	32.953	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	234	ILE	0	0.003	0.009	32.933	0.003	0.003	0.000	0.000	0.000	0.000
225	A	235	GLU	-1	-0.826	-0.915	36.609	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	236	ILE	0	-0.023	-0.003	34.648	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	237	THR	0	0.018	0.006	38.986	0.003	0.003	0.000	0.000	0.000	0.000
228	A	238	LYS	1	0.820	0.937	41.581	0.047	0.047	0.000	0.000	0.000	0.000
229	A	239	MET	0	-0.023	-0.013	42.325	0.001	0.001	0.000	0.000	0.000	0.000

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