FMO DATABASE

FMODB ID: 39ZML

Calculation Name: 2P90-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P90

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NP93

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	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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3476491.083341
FMO2-HF: Nuclear repulsion	3371107.828174
FMO2-HF: Total energy	-105383.255168
FMO2-MP2: Total energy	-105689.351876

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
191.271	198.638	1.242	-3.53	-5.077	0.009

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.946 / q_NPA : -0.983

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	8	MET	0	-0.063	-0.029	2.645	-19.481	-14.994	0.606	-2.282	-2.810	0.016
4	A	9	TYR	0	-0.010	-0.004	2.909	-7.806	-5.829	0.326	-0.866	-1.437	-0.007
5	A	10	GLU	-1	-0.885	-0.923	4.747	42.289	42.292	-0.001	-0.013	0.011	0.000
6	A	11	LEU	0	-0.062	-0.038	6.129	-3.075	-3.075	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.901	-0.946	8.674	20.064	20.064	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.061	-0.020	12.420	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	14	PRO	0	-0.037	-0.042	14.745	-0.724	-0.724	0.000	0.000	0.000	0.000
10	A	15	SER	0	0.035	0.011	14.027	0.531	0.531	0.000	0.000	0.000	0.000
11	A	16	PRO	0	-0.021	0.002	14.538	-1.060	-1.060	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.845	-0.904	17.455	14.509	14.509	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.020	0.006	15.704	-0.283	-0.283	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.082	-0.048	19.187	-0.523	-0.523	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.072	0.020	22.262	-0.264	-0.264	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.045	-0.023	25.367	0.160	0.160	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.019	-0.001	27.036	-0.326	-0.326	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.027	-0.012	26.176	0.377	0.377	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.003	0.004	24.291	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.014	0.009	20.405	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.030	0.024	17.633	-0.571	-0.571	0.000	0.000	0.000	0.000
22	A	27	THR	0	0.005	-0.002	19.206	0.249	0.249	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.042	-0.012	12.919	0.182	0.182	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.027	0.005	17.273	-0.344	-0.344	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.006	-0.008	14.138	0.706	0.706	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.002	-0.022	16.585	-0.762	-0.762	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.005	-0.002	13.172	0.334	0.334	0.000	0.000	0.000	0.000
28	A	33	GLN	0	-0.078	-0.047	17.208	-0.676	-0.676	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.023	-0.029	18.938	0.655	0.655	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.053	-0.020	20.045	-0.225	-0.225	0.000	0.000	0.000	0.000
31	A	36	ALA	0	-0.012	-0.010	21.947	-0.483	-0.483	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.742	-0.872	23.076	12.017	12.017	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.025	-0.001	26.031	-0.297	-0.297	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.023	-0.010	29.409	0.079	0.079	0.000	0.000	0.000	0.000
35	A	40	HIS	1	0.804	0.884	27.392	-9.983	-9.983	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.054	0.042	27.310	0.161	0.161	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.036	0.044	20.972	0.009	0.009	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.729	-0.866	22.426	11.264	11.264	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.037	-0.039	23.452	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.050	-0.038	23.781	-0.238	-0.238	0.000	0.000	0.000	0.000
41	A	46	SER	0	-0.045	-0.028	20.354	0.113	0.113	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.065	0.022	22.313	0.069	0.069	0.000	0.000	0.000	0.000
43	A	48	HIS	0	-0.020	-0.013	24.481	-0.286	-0.286	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.027	-0.033	23.274	-0.171	-0.171	0.000	0.000	0.000	0.000
45	A	50	MET	0	-0.022	-0.015	18.805	0.036	0.036	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.947	-0.968	24.068	10.488	10.488	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.099	-0.034	27.578	-0.320	-0.320	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.054	-0.020	25.543	-0.275	-0.275	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.826	-0.877	25.235	11.388	11.388	0.000	0.000	0.000	0.000
50	A	55	HIS	0	-0.029	-0.026	20.574	0.434	0.434	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.767	0.856	18.858	-12.713	-12.713	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.040	0.036	13.412	0.085	0.085	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.033	-0.017	11.226	0.159	0.159	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.008	-0.001	8.032	1.868	1.868	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.053	0.044	9.866	-2.220	-2.220	0.000	0.000	0.000	0.000
56	A	61	PHE	0	-0.032	-0.038	5.441	3.155	3.155	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.023	0.004	7.525	-4.258	-4.258	0.000	0.000	0.000	0.000
58	A	63	ASN	0	0.030	-0.016	9.381	1.164	1.164	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.878	-0.909	12.377	18.985	18.985	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.901	-0.936	8.046	31.809	31.809	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.013	-0.013	7.328	-0.186	-0.186	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.014	0.018	11.329	-1.287	-1.287	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.885	-0.923	15.037	13.816	13.816	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.045	-0.024	15.697	-1.192	-1.192	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.846	0.924	20.271	-12.203	-12.203	0.000	0.000	0.000	0.000
66	A	71	SER	0	-0.055	-0.045	20.563	-0.632	-0.632	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.852	0.913	17.513	-15.100	-15.100	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.819	0.909	22.055	-11.482	-11.482	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.057	0.040	20.315	-0.438	-0.438	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.033	0.014	23.163	-0.216	-0.216	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.007	0.009	25.986	0.262	0.262	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.046	-0.024	28.327	-0.344	-0.344	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.022	-0.014	31.262	0.075	0.075	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.925	-0.962	34.190	8.361	8.361	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.055	-0.041	37.039	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	81	ASN	0	-0.111	-0.064	38.853	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.841	-0.899	34.135	9.082	9.082	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.035	-0.022	29.272	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.027	-0.016	31.348	0.203	0.203	0.000	0.000	0.000	0.000
80	A	85	SER	0	0.002	0.002	27.592	0.442	0.442	0.000	0.000	0.000	0.000
81	A	86	MET	0	-0.018	-0.011	22.094	-0.304	-0.304	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.861	-0.933	21.644	13.447	13.447	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.900	-0.947	17.192	16.527	16.527	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.060	-0.039	17.304	0.929	0.929	0.000	0.000	0.000	0.000
85	A	90	ASN	0	-0.041	-0.010	14.495	1.244	1.244	0.000	0.000	0.000	0.000
86	A	91	LEU	0	0.009	0.024	10.380	-0.535	-0.535	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.065	0.034	11.354	1.718	1.718	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.052	-0.031	10.215	-0.848	-0.848	0.000	0.000	0.000	0.000
89	A	94	HIS	0	0.060	0.014	12.453	0.174	0.174	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.020	-0.011	15.911	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.002	-0.004	18.287	-0.266	-0.266	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.786	0.897	21.595	-12.493	-12.493	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.709	-0.850	25.023	10.042	10.042	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.038	-0.037	27.749	0.063	0.063	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.909	-0.932	30.680	8.594	8.594	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.104	-0.062	27.526	0.268	0.268	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.843	0.911	25.940	-10.213	-10.213	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.043	-0.018	21.227	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.027	-0.007	20.625	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.004	-0.004	13.904	0.306	0.306	0.000	0.000	0.000	0.000
101	A	106	MET	0	-0.006	0.013	16.494	-0.668	-0.668	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.014	0.006	10.560	0.731	0.731	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.019	-0.015	14.082	-0.986	-0.986	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.101	0.052	14.981	0.758	0.758	0.000	0.000	0.000	0.000
105	A	110	PRO	0	-0.038	-0.010	14.673	-0.558	-0.558	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.820	-0.929	14.362	15.848	15.848	0.000	0.000	0.000	0.000
107	A	112	PRO	0	0.004	0.006	10.681	-0.385	-0.385	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.746	-0.848	13.419	14.697	14.697	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.083	-0.026	12.523	-0.428	-0.428	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.818	0.878	8.029	-29.500	-29.500	0.000	0.000	0.000	0.000
111	A	116	TRP	0	0.005	0.001	9.062	1.779	1.779	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.017	0.019	10.164	0.179	0.179	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.869	-0.931	5.402	33.396	33.396	0.000	0.000	0.000	0.000
114	A	119	PHE	0	0.052	0.021	5.183	2.796	2.888	-0.001	-0.001	-0.089	0.000
115	A	120	SER	0	-0.009	-0.018	6.683	0.019	0.019	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.016	-0.025	5.652	-2.566	-2.566	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.019	0.021	2.562	-0.202	0.219	0.312	-0.270	-0.463	0.000
118	A	123	VAL	0	0.039	0.015	4.175	-1.080	-0.994	0.000	-0.020	-0.066	0.000
119	A	124	VAL	0	-0.016	-0.024	7.582	-1.400	-1.400	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.911	-0.949	3.921	38.023	38.324	0.000	-0.078	-0.223	0.000
121	A	126	LEU	0	-0.040	-0.016	6.199	-1.554	-1.554	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.019	0.005	8.711	-1.833	-1.833	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.852	-0.910	10.711	20.746	20.746	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.898	0.963	8.372	-29.058	-29.058	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.018	-0.022	10.014	-0.665	-0.665	0.000	0.000	0.000	0.000
126	A	131	GLY	0	-0.011	0.007	14.046	-1.174	-1.174	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.032	-0.014	14.337	-1.040	-1.040	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.810	-0.871	16.821	12.392	12.392	0.000	0.000	0.000	0.000
129	A	134	ASN	0	0.012	0.015	19.321	-0.320	-0.320	0.000	0.000	0.000	0.000
130	A	135	THR	0	0.030	0.026	15.080	0.709	0.709	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.011	-0.001	18.017	-0.397	-0.397	0.000	0.000	0.000	0.000
132	A	137	CYS	0	-0.054	-0.017	17.274	0.678	0.678	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.013	-0.001	19.421	-0.648	-0.648	0.000	0.000	0.000	0.000
134	A	139	TYR	0	-0.041	-0.031	19.515	0.410	0.410	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.031	0.017	24.129	-0.368	-0.368	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.011	0.002	27.350	0.098	0.098	0.000	0.000	0.000	0.000
137	A	142	PRO	0	-0.014	0.003	29.637	-0.246	-0.246	0.000	0.000	0.000	0.000
138	A	143	MET	0	-0.015	-0.020	31.642	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.020	-0.003	35.589	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	145	VAL	0	-0.002	-0.005	37.189	-0.120	-0.120	0.000	0.000	0.000	0.000
141	A	146	PRO	0	0.018	0.012	40.103	0.052	0.052	0.000	0.000	0.000	0.000
142	A	147	HIS	0	0.052	0.018	40.573	0.187	0.187	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.069	-0.065	41.576	0.045	0.045	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.706	0.824	42.544	-6.449	-6.449	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.017	0.013	40.126	0.133	0.133	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.019	0.015	34.007	0.015	0.015	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.026	0.020	34.607	0.013	0.013	0.000	0.000	0.000	0.000
148	A	153	VAL	0	0.004	-0.003	29.081	0.140	0.140	0.000	0.000	0.000	0.000
149	A	154	THR	0	0.003	-0.008	30.488	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.014	-0.023	27.383	0.325	0.325	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.014	-0.001	22.228	-0.654	-0.654	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.011	-0.005	23.794	0.463	0.463	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.076	-0.048	21.607	-0.371	-0.371	0.000	0.000	0.000	0.000
154	A	159	SER	0	-0.002	-0.002	22.846	-0.214	-0.214	0.000	0.000	0.000	0.000
155	A	160	THR	0	0.038	0.001	25.720	-0.131	-0.131	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.905	-0.938	28.019	9.113	9.113	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.720	0.832	24.161	-11.765	-11.765	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.037	0.012	28.697	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.857	0.910	30.723	-8.858	-8.858	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.890	-0.923	34.165	7.905	7.905	0.000	0.000	0.000	0.000
161	A	166	GLN	0	0.034	0.034	31.179	0.295	0.295	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.039	-0.019	33.953	-0.171	-0.171	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.012	-0.003	31.577	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.052	-0.009	32.526	-0.095	-0.095	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.878	-0.970	31.275	9.014	9.014	0.000	0.000	0.000	0.000
166	A	171	THR	0	-0.034	-0.035	33.147	0.037	0.037	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.919	0.975	31.063	-9.108	-9.108	0.000	0.000	0.000	0.000
168	A	173	MET	0	0.037	0.021	29.079	-0.215	-0.215	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.074	-0.044	28.115	0.176	0.176	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.065	0.039	24.338	-0.323	-0.323	0.000	0.000	0.000	0.000
171	A	176	PRO	0	-0.002	0.002	24.356	0.233	0.233	0.000	0.000	0.000	0.000
172	A	177	GLY	0	-0.005	0.013	20.617	0.053	0.053	0.000	0.000	0.000	0.000
173	A	178	SER	0	0.077	0.034	18.393	-0.096	-0.096	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.036	0.011	12.784	0.312	0.312	0.000	0.000	0.000	0.000
175	A	180	SER	0	0.023	-0.022	13.903	0.814	0.814	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.009	0.020	15.741	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	182	MET	0	-0.083	-0.034	13.264	0.235	0.235	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.024	0.011	10.653	0.322	0.322	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.726	-0.834	13.575	13.477	13.477	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.846	0.916	17.073	-14.920	-14.920	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.013	0.004	10.002	-0.505	-0.505	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.042	0.007	13.126	0.100	0.100	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.898	0.947	15.476	-13.303	-13.303	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.896	-0.946	16.793	13.764	13.764	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.810	0.911	10.325	-23.092	-23.092	0.000	0.000	0.000	0.000
186	A	191	GLY	0	-0.057	-0.016	16.526	0.030	0.030	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.828	0.914	14.167	-18.135	-18.135	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.061	-0.023	18.590	-0.775	-0.775	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.014	-0.022	17.496	0.670	0.670	0.000	0.000	0.000	0.000
190	A	195	SER	0	-0.003	-0.014	20.084	-0.681	-0.681	0.000	0.000	0.000	0.000
191	A	196	GLY	0	0.020	0.026	20.977	0.591	0.591	0.000	0.000	0.000	0.000
192	A	197	TYR	0	-0.024	-0.036	22.764	-0.444	-0.444	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.024	0.003	25.089	0.378	0.378	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.008	0.008	27.381	-0.375	-0.375	0.000	0.000	0.000	0.000
195	A	200	HIS	0	-0.044	-0.014	30.023	0.219	0.219	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.009	-0.007	31.264	-0.209	-0.209	0.000	0.000	0.000	0.000
197	A	202	PRO	0	0.040	0.036	34.138	0.039	0.039	0.000	0.000	0.000	0.000
198	A	203	HIS	0	0.054	0.018	35.728	0.164	0.164	0.000	0.000	0.000	0.000
199	A	204	TYR	0	-0.066	-0.050	36.796	0.110	0.110	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.006	0.010	36.212	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.019	-0.022	32.555	0.214	0.214	0.000	0.000	0.000	0.000
202	A	207	ALA	0	0.018	0.021	32.104	0.272	0.272	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.015	-0.001	33.107	0.098	0.098	0.000	0.000	0.000	0.000
204	A	209	PRO	0	-0.011	-0.011	32.258	0.072	0.072	0.000	0.000	0.000	0.000
205	A	210	TYR	0	0.043	0.017	32.584	-0.326	-0.326	0.000	0.000	0.000	0.000
206	A	211	PRO	0	0.040	0.013	32.803	0.151	0.151	0.000	0.000	0.000	0.000
207	A	212	ALA	0	0.018	0.017	33.296	0.124	0.124	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.003	0.006	30.986	0.034	0.034	0.000	0.000	0.000	0.000
209	A	214	THR	0	0.038	0.012	27.917	0.170	0.170	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.003	0.008	29.481	0.214	0.214	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.854	0.924	31.553	-8.164	-8.164	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.004	0.009	25.471	0.096	0.096	0.000	0.000	0.000	0.000
213	A	218	LEU	0	0.006	-0.004	25.525	0.211	0.211	0.000	0.000	0.000	0.000
214	A	219	GLN	0	0.004	-0.008	28.211	0.067	0.067	0.000	0.000	0.000	0.000
215	A	220	SER	0	0.006	-0.006	28.110	-0.102	-0.102	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.001	0.019	23.293	0.103	0.103	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.017	0.002	26.572	0.127	0.127	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.797	-0.886	29.117	8.839	8.839	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.046	-0.034	26.916	0.171	0.171	0.000	0.000	0.000	0.000
220	A	225	ALA	0	-0.033	-0.022	24.438	0.233	0.233	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.933	-0.961	26.206	9.677	9.677	0.000	0.000	0.000	0.000
222	A	227	LEU	0	-0.028	0.009	23.973	0.168	0.168	0.000	0.000	0.000	0.000
223	A	228	ASN	0	-0.040	-0.032	28.639	-0.318	-0.318	0.000	0.000	0.000	0.000
224	A	229	LEU	0	0.030	0.002	26.420	0.143	0.143	0.000	0.000	0.000	0.000
225	A	230	PRO	0	-0.002	0.025	29.647	-0.361	-0.361	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.052	0.009	29.803	0.126	0.126	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.031	0.014	33.538	-0.105	-0.105	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.053	-0.031	34.367	-0.177	-0.177	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.071	0.036	30.322	-0.102	-0.102	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.893	-0.939	34.983	7.573	7.573	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.933	0.967	38.320	-7.755	-7.755	0.000	0.000	0.000	0.000
232	A	237	ASP	-1	-0.862	-0.931	35.529	7.928	7.928	0.000	0.000	0.000	0.000
233	A	238	ALA	0	-0.031	-0.018	37.171	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.858	-0.920	38.591	6.569	6.569	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.775	0.892	38.758	-7.720	-7.720	0.000	0.000	0.000	0.000
236	A	241	VAL	0	0.046	0.020	37.868	-0.107	-0.107	0.000	0.000	0.000	0.000
237	A	242	HIS	0	0.033	0.022	40.726	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.859	0.914	42.941	-6.672	-6.672	0.000	0.000	0.000	0.000
239	A	244	GLN	0	0.049	0.023	41.932	0.017	0.017	0.000	0.000	0.000	0.000
240	A	245	LEU	0	-0.014	-0.007	40.633	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	246	MET	0	-0.080	-0.038	44.673	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	247	GLU	-1	-0.890	-0.946	47.920	6.143	6.143	0.000	0.000	0.000	0.000
243	A	248	GLN	0	-0.004	-0.003	43.530	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.055	-0.033	47.757	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-1.002	-0.999	49.435	5.618	5.618	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.969	-0.965	50.512	5.817	5.817	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.024	-0.016	50.366	-0.105	-0.105	0.000	0.000	0.000	0.000
248	A	253	SER	0	0.005	-0.007	52.162	0.009	0.009	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.990	-1.001	50.091	5.929	5.929	0.000	0.000	0.000	0.000
250	A	255	ILE	0	0.026	0.003	46.533	0.043	0.043	0.000	0.000	0.000	0.000
251	A	256	GLN	0	0.048	0.033	48.607	0.017	0.017	0.000	0.000	0.000	0.000
252	A	257	ARG	1	0.934	0.978	51.015	-5.497	-5.497	0.000	0.000	0.000	0.000
253	A	258	VAL	0	-0.003	-0.002	45.344	0.020	0.020	0.000	0.000	0.000	0.000
254	A	259	VAL	0	0.022	0.013	45.358	0.097	0.097	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.032	0.015	47.235	0.038	0.038	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.059	-0.034	48.409	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.008	-0.005	42.414	0.033	0.033	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.799	-0.857	45.325	6.239	6.239	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.018	-0.004	47.201	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	265	GLN	0	-0.026	-0.015	42.999	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	266	TYR	0	0.002	-0.028	39.888	0.011	0.011	0.000	0.000	0.000	0.000
262	A	267	ASP	-1	-0.786	-0.875	44.438	6.298	6.298	0.000	0.000	0.000	0.000
263	A	268	SER	0	-0.022	-0.013	47.265	-0.096	-0.096	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.907	-0.948	43.288	6.730	6.730	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.007	0.030	42.939	0.094	0.094	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.936	-0.972	44.660	5.983	5.983	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.846	0.907	45.785	-6.360	-6.360	0.000	0.000	0.000	0.000
268	A	273	TYR	0	-0.078	-0.031	39.851	-0.092	-0.092	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.856	0.943	43.218	-6.205	-6.205	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)