FMO DATABASE

FMODB ID: 527RZ

Calculation Name: 4JWV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G8B7

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3111150.355078
FMO2-HF: Nuclear repulsion	3012908.444767
FMO2-HF: Total energy	-98241.91031
FMO2-MP2: Total energy	-98524.589536

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:PHE)

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

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.
-6.903	-2.959	4.898	-3.209	-5.632	-0.014

Interaction energy analysis for fragmet #1(A:-1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / 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	1	SER	0	0.085	0.050	2.836	-3.736	-0.442	0.040	-1.562	-1.772	0.000
4	A	2	MET	0	-0.084	-0.021	2.620	-2.745	-2.337	4.860	-1.624	-3.644	-0.014
5	A	3	ALA	0	0.017	0.008	4.526	0.363	0.532	-0.001	-0.021	-0.147	0.000
6	A	4	ASP	-1	-0.868	-0.942	7.380	-0.155	-0.155	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.073	-0.035	9.288	0.238	0.238	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.955	-0.966	10.846	-0.729	-0.729	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.022	-0.007	13.267	0.107	0.107	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.914	0.944	14.809	0.272	0.272	0.000	0.000	0.000	0.000
11	A	9	ILE	0	0.002	0.004	17.507	0.040	0.040	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.878	-0.919	20.566	-0.235	-0.235	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.002	-0.001	23.589	0.018	0.018	0.000	0.000	0.000	0.000
14	A	12	HIS	1	0.839	0.900	25.460	0.166	0.166	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.018	0.017	24.319	0.010	0.010	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.005	0.014	20.411	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	15	HIS	0	0.010	-0.009	19.706	0.027	0.027	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.007	0.012	15.953	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.871	0.921	16.276	0.327	0.327	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.001	0.005	14.395	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	19	ASN	0	0.007	-0.006	12.432	0.131	0.131	0.000	0.000	0.000	0.000
22	A	20	ARG	1	1.013	1.016	10.184	-0.167	-0.167	0.000	0.000	0.000	0.000
23	A	21	PRO	0	0.055	0.034	13.292	0.079	0.079	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.025	-0.024	11.580	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	23	GLY	0	-0.002	-0.001	15.595	0.043	0.043	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.079	-0.054	16.499	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	25	ASN	0	-0.006	-0.009	15.472	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	26	ALA	0	0.011	0.018	15.974	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.026	-0.023	13.284	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	28	THR	0	0.075	0.026	8.563	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.033	-0.038	9.706	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	30	GLU	-1	-0.870	-0.948	4.614	0.589	0.662	-0.001	-0.002	-0.069	0.000
33	A	31	MET	0	-0.047	0.005	7.345	-0.223	-0.223	0.000	0.000	0.000	0.000
34	A	32	ASP	-1	-0.767	-0.889	9.775	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.847	-0.930	8.333	-0.206	-0.206	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.003	0.005	6.391	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	35	LEU	0	-0.034	-0.012	10.191	0.056	0.056	0.000	0.000	0.000	0.000
38	A	36	LEU	0	0.003	0.009	13.391	0.046	0.046	0.000	0.000	0.000	0.000
39	A	37	ASP	-1	-0.917	-0.943	10.786	-0.688	-0.688	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.018	-0.005	14.021	0.036	0.036	0.000	0.000	0.000	0.000
41	A	39	TRP	0	-0.037	-0.041	15.868	0.034	0.034	0.000	0.000	0.000	0.000
42	A	40	THR	0	-0.035	-0.031	17.116	0.050	0.050	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.847	-0.921	16.598	-0.344	-0.344	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.015	-0.014	18.688	0.037	0.037	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.046	-0.034	21.594	0.034	0.034	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.036	-0.014	21.075	0.024	0.024	0.000	0.000	0.000	0.000
47	A	45	ASN	0	0.019	0.019	20.283	0.044	0.044	0.000	0.000	0.000	0.000
48	A	46	SER	0	-0.020	-0.030	23.178	0.008	0.008	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.942	-0.961	24.246	-0.192	-0.192	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.023	0.022	20.632	0.006	0.006	0.000	0.000	0.000	0.000
51	A	49	TRP	0	-0.120	-0.069	25.279	0.016	0.016	0.000	0.000	0.000	0.000
52	A	50	ALA	0	0.014	0.004	27.037	0.012	0.012	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.014	0.014	21.598	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.012	-0.006	23.364	0.023	0.023	0.000	0.000	0.000	0.000
55	A	53	LEU	0	0.007	0.015	18.968	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	54	SER	0	-0.018	-0.011	20.083	0.027	0.027	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.005	0.000	18.362	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.837	-0.896	17.042	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.011	0.007	18.984	0.023	0.023	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.926	-0.965	21.324	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.888	0.950	21.211	0.030	0.030	0.000	0.000	0.000	0.000
62	A	60	ALA	0	-0.001	-0.028	21.497	0.013	0.013	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.030	0.070	21.210	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	62	CYS	0	-0.004	0.001	17.856	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.027	-0.014	19.693	0.008	0.008	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.016	-0.007	20.023	0.016	0.016	0.000	0.000	0.000	0.000
67	A	65	ALA	0	0.027	0.009	17.050	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.948	-0.975	14.102	0.218	0.218	0.000	0.000	0.000	0.000
69	A	67	VAL	0	-0.006	-0.008	16.141	0.017	0.017	0.000	0.000	0.000	0.000
70	A	68	SER	0	0.003	0.005	17.691	0.023	0.023	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.039	0.030	15.924	0.009	0.009	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.005	-0.014	16.932	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.068	-0.042	15.440	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.819	-0.887	14.509	0.306	0.306	0.000	0.000	0.000	0.000
75	A	73	ARG	1	0.851	0.950	11.279	0.027	0.027	0.000	0.000	0.000	0.000
76	A	74	LYS	1	0.857	0.907	15.051	-0.256	-0.256	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.011	0.009	15.499	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.795	0.863	17.321	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	77	MET	0	0.026	0.026	13.110	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.045	0.004	17.496	0.018	0.018	0.000	0.000	0.000	0.000
81	A	79	LEU	0	0.033	0.025	16.998	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.032	0.023	16.627	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.044	0.019	15.187	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.024	-0.020	15.907	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.054	-0.002	19.384	0.022	0.022	0.000	0.000	0.000	0.000
86	A	84	THR	0	0.044	-0.017	21.175	0.019	0.019	0.000	0.000	0.000	0.000
87	A	85	GLY	0	-0.022	-0.017	22.553	0.011	0.011	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.031	0.003	23.051	0.013	0.013	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.045	0.015	21.637	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	88	GLY	0	-0.048	-0.035	21.126	0.011	0.011	0.000	0.000	0.000	0.000
91	A	89	PRO	0	-0.010	-0.007	21.051	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	90	LEU	0	0.010	0.016	22.219	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	91	VAL	0	-0.025	0.000	19.684	0.001	0.001	0.000	0.000	0.000	0.000
94	A	92	THR	0	-0.006	0.002	22.868	0.005	0.005	0.000	0.000	0.000	0.000
95	A	93	CYS	0	0.017	0.017	23.136	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.927	0.949	24.731	0.164	0.164	0.000	0.000	0.000	0.000
97	A	95	LYS	1	0.801	0.908	25.268	0.209	0.209	0.000	0.000	0.000	0.000
98	A	96	PRO	0	-0.015	0.010	27.326	0.000	0.000	0.000	0.000	0.000	0.000
99	A	97	MET	0	0.004	-0.006	22.252	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	98	VAL	0	0.003	0.001	26.464	0.015	0.015	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.016	0.018	24.810	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.011	-0.009	24.644	0.013	0.013	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.022	-0.020	24.426	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	102	GLN	0	0.028	-0.012	21.770	0.013	0.013	0.000	0.000	0.000	0.000
105	A	103	GLY	0	-0.009	0.001	25.517	0.000	0.000	0.000	0.000	0.000	0.000
106	A	104	PHE	0	-0.050	-0.042	24.866	0.003	0.003	0.000	0.000	0.000	0.000
107	A	105	CYS	0	0.010	0.037	24.360	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.040	-0.026	24.465	0.007	0.007	0.000	0.000	0.000	0.000
109	A	107	GLY	0	0.059	0.034	23.982	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	108	GLY	0	0.024	-0.009	21.984	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	109	GLY	0	0.036	0.007	21.390	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	110	PHE	0	-0.010	-0.027	22.279	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.792	-0.910	24.349	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.008	-0.008	18.899	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.016	0.009	23.086	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	114	MET	0	-0.068	-0.011	25.297	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	115	CYS	0	-0.075	-0.026	24.371	0.008	0.008	0.000	0.000	0.000	0.000
118	A	116	ALA	0	-0.050	-0.014	25.883	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.806	-0.882	27.229	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.062	-0.027	29.936	0.009	0.009	0.000	0.000	0.000	0.000
121	A	119	ILE	0	0.044	0.023	28.645	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	120	VAL	0	-0.025	-0.004	29.135	0.008	0.008	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.014	0.005	29.105	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.035	0.020	29.506	0.003	0.003	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.912	-0.967	31.157	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	124	THR	0	-0.012	-0.010	29.243	0.004	0.004	0.000	0.000	0.000	0.000
127	A	125	ALA	0	-0.055	-0.011	29.394	0.004	0.004	0.000	0.000	0.000	0.000
128	A	126	GLN	0	-0.028	-0.016	29.394	0.012	0.012	0.000	0.000	0.000	0.000
129	A	127	PHE	0	0.052	0.018	28.741	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.029	0.008	29.260	0.006	0.006	0.000	0.000	0.000	0.000
131	A	129	LEU	0	0.015	0.014	28.236	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	130	PRO	0	0.024	0.016	27.184	0.003	0.003	0.000	0.000	0.000	0.000
133	A	131	GLU	-1	-0.839	-0.928	25.747	0.001	0.001	0.000	0.000	0.000	0.000
134	A	132	THR	0	0.023	0.000	29.165	0.007	0.007	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.921	0.980	32.260	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	134	VAL	0	-0.065	-0.049	27.297	0.003	0.003	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.015	0.017	30.319	0.007	0.007	0.000	0.000	0.000	0.000
138	A	136	ILE	0	-0.025	-0.015	25.035	0.006	0.006	0.000	0.000	0.000	0.000
139	A	137	ILE	0	0.008	-0.018	28.839	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	138	GLY	0	0.011	0.012	27.173	0.007	0.007	0.000	0.000	0.000	0.000
141	A	139	GLU	-1	-0.809	-0.884	24.525	0.014	0.014	0.000	0.000	0.000	0.000
142	A	140	CYS	0	-0.023	0.003	28.001	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.039	0.032	28.947	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.011	0.007	25.680	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	143	VAL	0	0.031	-0.002	28.668	0.000	0.000	0.000	0.000	0.000	0.000
146	A	144	HIS	0	-0.041	-0.037	30.806	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.856	0.932	26.398	0.074	0.074	0.000	0.000	0.000	0.000
148	A	146	ALA	0	0.104	0.048	31.909	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	MET	0	-0.051	-0.026	33.673	0.001	0.001	0.000	0.000	0.000	0.000
150	A	148	ARG	1	0.811	0.900	34.317	0.038	0.038	0.000	0.000	0.000	0.000
151	A	149	GLN	0	-0.019	-0.016	30.608	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.001	0.021	34.876	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	151	PRO	0	0.010	0.010	38.072	0.002	0.002	0.000	0.000	0.000	0.000
154	A	152	TYR	0	0.049	0.014	40.706	0.001	0.001	0.000	0.000	0.000	0.000
155	A	153	HIS	0	0.032	-0.005	41.181	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	ILE	0	0.047	0.045	38.433	0.002	0.002	0.000	0.000	0.000	0.000
157	A	155	ALA	0	0.021	0.019	36.871	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	LEU	0	0.000	-0.021	36.958	0.002	0.002	0.000	0.000	0.000	0.000
159	A	157	GLN	0	0.022	0.031	38.694	0.003	0.003	0.000	0.000	0.000	0.000
160	A	158	LEU	0	-0.010	-0.005	33.282	0.003	0.003	0.000	0.000	0.000	0.000
161	A	159	ILE	0	-0.034	-0.008	33.719	0.003	0.003	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.041	-0.031	34.783	0.005	0.005	0.000	0.000	0.000	0.000
163	A	161	THR	0	-0.032	-0.019	37.344	0.003	0.003	0.000	0.000	0.000	0.000
164	A	162	GLY	0	-0.018	0.010	33.195	0.004	0.004	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-1.008	-1.005	32.875	0.000	0.000	0.000	0.000	0.000	0.000
166	A	164	ARG	1	0.820	0.888	29.850	0.011	0.011	0.000	0.000	0.000	0.000
167	A	165	ILE	0	0.047	0.040	33.752	0.002	0.002	0.000	0.000	0.000	0.000
168	A	166	LYS	1	0.954	0.966	33.750	0.022	0.022	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.071	0.036	33.530	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	ASP	-1	-0.884	-0.938	35.009	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.881	-0.946	38.295	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	170	ALA	0	0.006	-0.014	34.586	0.000	0.000	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.899	0.960	36.574	0.058	0.058	0.000	0.000	0.000	0.000
174	A	172	HIS	0	-0.071	-0.022	38.133	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	TYR	0	-0.065	-0.045	39.142	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	GLY	0	-0.032	-0.011	38.752	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	LEU	0	-0.009	0.013	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	176	VAL	0	-0.008	-0.008	32.100	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.010	-0.019	33.918	0.002	0.002	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.881	-0.942	34.503	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	179	VAL	0	-0.011	-0.007	34.025	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	180	VAL	0	-0.016	0.011	32.350	0.003	0.003	0.000	0.000	0.000	0.000
183	A	181	PRO	0	0.088	0.040	33.667	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	PHE	0	0.027	-0.005	25.129	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	183	ALA	0	-0.016	-0.014	29.504	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	184	GLU	-1	-0.875	-0.935	30.799	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	185	LEU	0	-0.014	0.006	26.346	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.924	-0.972	23.538	-0.200	-0.200	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.877	-0.951	27.362	-0.108	-0.108	0.000	0.000	0.000	0.000
190	A	188	ALA	0	-0.005	0.000	30.484	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	ALA	0	-0.015	-0.011	27.323	0.002	0.002	0.000	0.000	0.000	0.000
192	A	190	LEU	0	0.053	0.015	27.097	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.834	0.935	29.660	0.099	0.099	0.000	0.000	0.000	0.000
194	A	192	TRP	0	-0.046	-0.039	31.312	0.006	0.006	0.000	0.000	0.000	0.000
195	A	193	ALA	0	0.043	0.026	28.581	0.002	0.002	0.000	0.000	0.000	0.000
196	A	194	SER	0	-0.042	-0.023	30.622	0.000	0.000	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.888	0.943	33.227	0.093	0.093	0.000	0.000	0.000	0.000
198	A	196	LEU	0	-0.005	0.001	30.666	0.004	0.004	0.000	0.000	0.000	0.000
199	A	197	ASN	0	0.005	-0.010	29.174	0.005	0.005	0.000	0.000	0.000	0.000
200	A	198	ALA	0	-0.035	-0.003	33.582	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	ALA	0	-0.005	0.012	36.807	0.007	0.007	0.000	0.000	0.000	0.000
202	A	200	SER	0	0.014	0.016	36.631	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	201	PRO	0	0.092	0.039	32.449	0.002	0.002	0.000	0.000	0.000	0.000
204	A	202	LEU	0	0.007	-0.010	32.434	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	203	ALA	0	0.011	0.007	35.024	0.003	0.003	0.000	0.000	0.000	0.000
206	A	204	VAL	0	-0.001	0.006	33.136	0.003	0.003	0.000	0.000	0.000	0.000
207	A	205	GLN	0	-0.004	-0.009	30.411	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	ALA	0	-0.001	0.003	33.322	0.002	0.002	0.000	0.000	0.000	0.000
209	A	207	ALA	0	-0.018	-0.007	36.253	0.005	0.005	0.000	0.000	0.000	0.000
210	A	208	LYS	1	0.827	0.910	27.692	0.138	0.138	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.015	-0.016	33.261	0.003	0.003	0.000	0.000	0.000	0.000
212	A	210	ALA	0	-0.013	-0.011	34.344	0.005	0.005	0.000	0.000	0.000	0.000
213	A	211	ALA	0	-0.013	-0.003	36.696	0.004	0.004	0.000	0.000	0.000	0.000
214	A	212	LEU	0	0.006	-0.008	31.548	0.005	0.005	0.000	0.000	0.000	0.000
215	A	213	GLY	0	-0.018	0.006	35.199	0.003	0.003	0.000	0.000	0.000	0.000
216	A	214	ARG	1	0.829	0.901	36.029	0.055	0.055	0.000	0.000	0.000	0.000
217	A	215	LEU	0	0.039	0.035	35.751	0.004	0.004	0.000	0.000	0.000	0.000
218	A	216	GLY	0	-0.049	-0.027	38.433	0.003	0.003	0.000	0.000	0.000	0.000
219	A	217	HIS	0	-0.008	0.005	38.543	0.002	0.002	0.000	0.000	0.000	0.000
220	A	218	PRO	0	0.016	0.008	42.669	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.077	0.037	45.893	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.871	-0.946	47.167	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.026	-0.020	44.089	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	ALA	0	-0.002	0.005	43.471	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	223	LEU	0	-0.028	-0.018	44.454	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	224	MET	0	-0.069	-0.013	47.329	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	THR	0	-0.063	-0.035	41.004	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.983	1.010	42.719	0.048	0.048	0.000	0.000	0.000	0.000
229	A	227	PHE	0	0.023	-0.001	38.048	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.863	-0.944	36.912	-0.067	-0.067	0.000	0.000	0.000	0.000
231	A	229	PRO	0	-0.003	-0.002	34.480	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	230	ILE	0	-0.011	-0.010	36.882	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	231	GLU	-1	-0.951	-0.976	40.313	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	232	GLU	-1	-0.927	-0.962	35.944	-0.087	-0.087	0.000	0.000	0.000	0.000
235	A	233	TYR	0	-0.036	-0.027	38.101	0.000	0.000	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.016	-0.006	39.770	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	ALA	0	-0.012	-0.004	40.427	0.002	0.002	0.000	0.000	0.000	0.000
238	A	236	THR	0	-0.060	-0.021	37.193	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	237	GLU	-1	-0.876	-0.973	38.318	-0.078	-0.078	0.000	0.000	0.000	0.000
240	A	238	ASP	-1	-0.717	-0.865	36.388	-0.104	-0.104	0.000	0.000	0.000	0.000
241	A	239	LYS	1	0.920	0.983	39.796	0.066	0.066	0.000	0.000	0.000	0.000
242	A	240	LYS	1	0.873	0.926	42.632	0.078	0.078	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.777	-0.861	41.100	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	242	GLY	0	0.012	-0.002	43.495	0.001	0.001	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.901	-0.942	44.824	-0.057	-0.057	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.937	0.973	44.225	0.072	0.072	0.000	0.000	0.000	0.000
247	A	245	ALA	0	0.003	0.011	45.640	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	ALA	0	0.022	0.021	47.745	0.002	0.002	0.000	0.000	0.000	0.000
249	A	247	GLY	0	-0.010	-0.013	50.150	0.003	0.003	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.925	-0.961	50.195	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	249	ARG	1	0.784	0.894	51.930	0.049	0.049	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.816	0.903	44.504	0.071	0.071	0.000	0.000	0.000	0.000
253	A	251	LYS	1	0.919	0.948	39.411	0.092	0.092	0.000	0.000	0.000	0.000
254	A	252	PRO	0	0.015	0.019	41.929	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	VAL	0	-0.051	-0.037	38.318	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	254	TRP	0	-0.049	-0.024	36.181	0.002	0.002	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.052	-0.044	34.524	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	256	GLY	0	0.000	-0.007	32.219	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	257	LYS	1	0.940	0.990	30.250	0.139	0.139	0.000	0.000	0.000	0.000

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