FMO DATABASE

FMODB ID: MVYLZ

Calculation Name: 5ECJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ECJ

Chain ID: A

ChEMBL ID:

UniProt ID: O70374

Base Structure: X-ray

Registration Date: 2023-09-19

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	268
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3664793.128433
FMO2-HF: Nuclear repulsion	3558908.952432
FMO2-HF: Total energy	-105884.176
FMO2-MP2: Total energy	-106191.555629

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:2:PHE)

Summations of interaction energy for fragment #1(A:2: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.
-23.289	-9.214	7.364	-6.551	-14.887	-0.039

Interaction energy analysis for fragmet #1(A:2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.037

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	4	PHE	0	0.014	0.010	2.933	-4.263	1.111	1.682	-2.392	-4.664	-0.009
4	A	5	THR	0	-0.026	-0.045	5.083	-0.058	-0.038	-0.001	-0.001	-0.018	0.000
5	A	6	GLU	-1	-0.815	-0.930	8.765	-0.921	-0.921	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.864	-0.921	10.953	-0.586	-0.586	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.842	-0.915	7.697	-0.972	-0.972	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.001	0.006	8.540	0.130	0.130	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.028	-0.032	10.146	0.158	0.158	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.017	0.003	12.949	0.080	0.080	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.012	0.011	10.640	0.065	0.065	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.054	-0.031	12.541	0.061	0.061	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.042	-0.048	15.112	0.049	0.049	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.024	0.015	16.922	0.018	0.018	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.004	0.002	18.482	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.009	0.007	18.332	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.002	0.000	21.885	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.015	0.004	25.228	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.024	-0.030	27.663	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.949	-0.961	30.628	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.005	0.000	31.338	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.054	-0.021	30.274	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.004	0.006	24.824	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.870	-0.931	23.163	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.040	-0.022	21.973	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.018	-0.007	15.401	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.040	-0.025	17.598	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.027	0.029	15.101	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.034	-0.027	15.280	0.038	0.038	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.044	-0.019	16.718	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.077	0.044	12.450	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.067	-0.025	10.644	0.023	0.023	0.000	0.000	0.000	0.000
33	A	53	SER	0	0.016	-0.007	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	54	LEU	0	0.026	0.017	32.102	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	55	GLN	0	-0.039	-0.032	35.764	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	56	LEU	0	-0.019	-0.003	34.317	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	57	PRO	0	-0.016	0.015	36.967	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.879	-0.957	39.735	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	59	GLY	0	-0.004	0.011	40.782	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	60	LEU	0	-0.026	-0.014	34.752	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	61	CYS	0	-0.036	-0.016	34.803	0.003	0.003	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.031	-0.014	29.025	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	63	MET	0	-0.007	-0.013	29.263	0.002	0.002	0.000	0.000	0.000	0.000
44	A	64	GLN	0	-0.046	-0.015	25.620	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	THR	0	0.023	0.025	22.320	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	66	SER	0	-0.034	-0.033	22.088	0.016	0.016	0.000	0.000	0.000	0.000
47	A	67	PHE	0	0.029	0.006	13.294	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	68	GLY	0	0.014	0.006	15.745	0.021	0.021	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.937	-0.961	16.678	0.145	0.145	0.000	0.000	0.000	0.000
50	A	70	VAL	0	-0.056	-0.018	16.429	0.006	0.006	0.000	0.000	0.000	0.000
51	A	71	PRO	0	-0.061	-0.023	19.487	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	72	HIS	0	0.026	0.005	20.092	0.025	0.025	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.008	-0.016	22.191	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.108	0.063	24.353	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	75	VAL	0	-0.062	-0.023	26.770	0.004	0.004	0.000	0.000	0.000	0.000
56	A	76	PHE	0	0.051	0.016	27.277	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	77	CYS	0	-0.004	0.014	32.153	0.005	0.005	0.000	0.000	0.000	0.000
58	A	78	SER	0	-0.022	-0.028	35.573	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	79	ASP	-1	-0.873	-0.918	37.955	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	80	PHE	0	-0.035	-0.035	40.025	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.003	0.004	36.429	0.003	0.003	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.053	0.051	39.388	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.887	0.933	37.703	0.076	0.076	0.000	0.000	0.000	0.000
64	A	84	GLY	0	0.008	0.005	39.356	0.001	0.001	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.022	0.006	40.015	0.004	0.004	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.835	0.889	38.163	0.041	0.041	0.000	0.000	0.000	0.000
67	A	87	PHE	0	0.027	0.014	35.862	0.004	0.004	0.000	0.000	0.000	0.000
68	A	88	GLY	0	0.013	-0.003	36.285	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	89	PRO	0	-0.071	-0.021	36.723	0.001	0.001	0.000	0.000	0.000	0.000
70	A	90	PHE	0	0.026	-0.016	27.520	0.003	0.003	0.000	0.000	0.000	0.000
71	A	91	ARG	1	0.924	0.961	32.714	0.001	0.001	0.000	0.000	0.000	0.000
72	A	92	GLY	0	0.014	-0.013	30.849	0.003	0.003	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.907	0.972	26.468	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	94	VAL	0	0.028	0.013	30.831	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.040	-0.003	25.725	0.005	0.005	0.000	0.000	0.000	0.000
76	A	96	ASN	0	0.064	0.035	29.233	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	97	ALA	0	0.052	0.004	27.325	0.005	0.005	0.000	0.000	0.000	0.000
78	A	98	SER	0	-0.012	-0.002	26.097	0.001	0.001	0.000	0.000	0.000	0.000
79	A	99	GLU	-1	-0.907	-0.951	25.941	0.049	0.049	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.032	-0.010	21.138	0.014	0.014	0.000	0.000	0.000	0.000
81	A	101	LYS	1	0.889	0.937	19.269	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	102	ALA	0	0.081	0.019	16.514	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	103	HIS	0	-0.018	-0.013	10.807	0.055	0.055	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.891	0.953	12.763	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	105	ASP	-1	-0.716	-0.834	14.231	0.027	0.027	0.000	0.000	0.000	0.000
86	A	106	ASN	0	-0.015	-0.012	15.763	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	107	SER	0	0.036	-0.021	17.512	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.849	0.927	19.832	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	109	MET	0	-0.028	0.015	22.787	0.000	0.000	0.000	0.000	0.000	0.000
90	A	110	TRP	0	0.017	0.003	24.846	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.743	-0.838	24.040	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	112	ILE	0	-0.028	-0.011	28.086	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	113	PHE	0	-0.043	-0.046	28.828	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.874	-0.941	33.601	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	115	ASP	-1	-0.895	-0.936	36.860	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	116	GLY	0	-0.023	-0.006	35.974	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	117	HIS	0	-0.055	-0.045	32.951	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	118	LEU	0	-0.051	-0.023	26.899	0.002	0.002	0.000	0.000	0.000	0.000
99	A	119	SER	0	0.003	0.005	31.096	0.003	0.003	0.000	0.000	0.000	0.000
100	A	120	HIS	0	-0.045	-0.015	30.507	0.004	0.004	0.000	0.000	0.000	0.000
101	A	121	PHE	0	0.038	0.005	24.271	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.024	-0.005	28.628	0.005	0.005	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.864	-0.956	25.173	0.046	0.046	0.000	0.000	0.000	0.000
104	A	124	GLY	0	0.053	0.030	26.944	0.002	0.002	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.929	0.969	21.677	-0.092	-0.092	0.000	0.000	0.000	0.000
106	A	126	GLY	0	-0.024	-0.013	25.880	0.003	0.003	0.000	0.000	0.000	0.000
107	A	127	SER	0	-0.033	-0.019	28.224	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	128	GLY	0	-0.008	0.001	30.441	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	129	ASN	0	0.019	0.002	32.142	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	130	TRP	0	0.091	0.027	31.465	0.001	0.001	0.000	0.000	0.000	0.000
111	A	131	MET	0	0.018	0.046	30.918	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	SER	0	-0.024	-0.012	27.346	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	133	TYR	0	-0.057	-0.037	26.154	0.010	0.010	0.000	0.000	0.000	0.000
114	A	134	VAL	0	-0.050	-0.004	26.437	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	135	ASN	0	-0.027	-0.007	22.557	0.013	0.013	0.000	0.000	0.000	0.000
116	A	136	CYM	-1	-0.797	-0.802	21.339	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	137	ALA	0	-0.026	-0.009	22.816	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.805	0.864	17.141	0.155	0.155	0.000	0.000	0.000	0.000
119	A	139	PHE	0	0.011	0.003	20.147	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.020	-0.001	22.695	0.019	0.019	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.968	0.989	25.736	0.163	0.163	0.000	0.000	0.000	0.000
122	A	142	GLU	-1	-0.702	-0.793	21.920	-0.131	-0.131	0.000	0.000	0.000	0.000
123	A	143	GLN	0	0.022	0.019	26.297	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.023	-0.023	28.073	0.000	0.000	0.000	0.000	0.000	0.000
125	A	145	LEU	0	0.055	0.038	30.425	0.006	0.006	0.000	0.000	0.000	0.000
126	A	146	LEU	0	-0.035	-0.013	30.431	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	147	ALA	0	0.027	0.015	29.133	0.007	0.007	0.000	0.000	0.000	0.000
128	A	148	VAL	0	-0.010	-0.017	31.101	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	149	GLN	0	0.036	0.025	31.832	0.008	0.008	0.000	0.000	0.000	0.000
130	A	150	HIS	0	0.011	0.010	35.149	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	151	GLN	0	-0.007	-0.012	38.868	0.003	0.003	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.095	0.059	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	153	GLN	0	-0.057	-0.031	35.584	0.001	0.001	0.000	0.000	0.000	0.000
134	A	154	ILE	0	0.014	0.006	30.637	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	155	PHE	0	-0.004	-0.010	33.971	0.005	0.005	0.000	0.000	0.000	0.000
136	A	156	TYR	0	0.003	-0.009	28.844	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.822	-0.885	34.027	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	158	SER	0	0.025	0.004	34.809	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	159	CYS	0	-0.066	-0.020	32.093	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.805	0.870	29.452	0.096	0.096	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.816	-0.902	36.175	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	162	ILE	0	-0.055	-0.035	33.818	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	163	GLN	0	0.016	-0.005	35.679	0.004	0.004	0.000	0.000	0.000	0.000
144	A	164	ARG	1	0.988	0.973	35.736	0.026	0.026	0.000	0.000	0.000	0.000
145	A	165	ASN	0	-0.052	-0.038	33.624	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	166	GLN	0	0.010	0.022	31.291	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.761	-0.877	25.464	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.066	-0.020	29.638	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	169	LEU	0	0.008	0.013	24.343	0.004	0.004	0.000	0.000	0.000	0.000
150	A	170	VAL	0	-0.024	-0.015	26.672	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	171	TRP	0	-0.008	-0.003	20.649	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	172	TYR	0	-0.045	-0.055	23.180	0.005	0.005	0.000	0.000	0.000	0.000
153	A	173	GLY	0	0.073	0.048	27.830	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	174	ASN	0	0.006	-0.014	30.704	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	175	GLY	0	0.003	0.003	32.998	0.005	0.005	0.000	0.000	0.000	0.000
156	A	176	TYR	0	0.036	0.016	28.869	0.005	0.005	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.951	-0.981	29.930	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.800	0.898	26.019	0.120	0.120	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.007	-0.016	21.795	0.001	0.001	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.029	0.010	20.169	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	181	GLY	0	0.049	0.026	21.471	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	182	VAL	0	0.018	0.008	19.148	0.023	0.023	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.050	-0.015	22.153	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	184	MET	0	-0.048	-0.030	24.374	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	185	ASN	0	0.051	0.008	26.435	0.011	0.011	0.000	0.000	0.000	0.000
166	A	186	LEU	0	-0.001	0.020	29.941	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	187	ARG	1	0.930	0.965	32.811	0.084	0.084	0.000	0.000	0.000	0.000
168	A	188	VAL	0	0.057	0.036	34.643	0.004	0.004	0.000	0.000	0.000	0.000
169	A	189	THR	0	-0.064	-0.030	38.067	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.783	-0.883	41.472	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	191	GLY	0	-0.087	-0.048	43.867	0.003	0.003	0.000	0.000	0.000	0.000
172	A	192	SER	0	0.009	-0.006	45.482	0.002	0.002	0.000	0.000	0.000	0.000
173	A	193	SER	0	-0.028	-0.001	43.629	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	194	GLY	0	0.015	0.016	42.159	0.001	0.001	0.000	0.000	0.000	0.000
175	A	195	SER	0	-0.088	-0.051	39.229	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.009	-0.001	35.480	0.002	0.002	0.000	0.000	0.000	0.000
177	A	197	GLY	0	0.009	-0.011	33.750	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	198	SER	0	0.016	0.015	29.667	0.004	0.004	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.036	-0.003	24.853	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	200	PRO	0	-0.010	0.017	23.979	0.008	0.008	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.019	-0.001	22.639	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.012	-0.022	16.627	0.003	0.003	0.000	0.000	0.000	0.000
183	A	203	CYS	0	-0.046	0.000	17.875	0.005	0.005	0.000	0.000	0.000	0.000
184	A	204	GLY	0	0.023	0.012	18.824	0.008	0.008	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.027	-0.002	19.673	0.017	0.017	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.815	0.856	19.503	0.011	0.011	0.000	0.000	0.000	0.000
187	A	207	GLN	0	0.039	0.011	15.312	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	208	LEU	0	0.019	0.017	11.523	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	209	SER	0	0.031	-0.043	14.517	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.819	0.905	17.737	0.053	0.053	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.038	-0.001	10.372	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.865	0.912	13.726	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	213	ARG	1	0.869	0.944	15.802	0.130	0.130	0.000	0.000	0.000	0.000
194	A	214	PHE	0	-0.040	-0.002	15.236	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	215	LEU	0	0.020	0.007	11.357	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	216	THR	0	-0.010	-0.013	15.893	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.079	-0.056	18.242	0.016	0.016	0.000	0.000	0.000	0.000
198	A	218	LEU	0	-0.022	-0.008	15.830	0.012	0.012	0.000	0.000	0.000	0.000
199	A	219	GLN	0	-0.030	-0.029	17.054	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	220	GLN	0	-0.094	-0.062	19.058	0.007	0.007	0.000	0.000	0.000	0.000
201	A	221	PHE	0	-0.018	-0.013	22.367	0.020	0.020	0.000	0.000	0.000	0.000
202	A	222	GLY	0	0.032	0.015	21.610	0.014	0.014	0.000	0.000	0.000	0.000
203	A	223	ASN	0	-0.029	-0.026	21.683	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.885	-0.920	24.317	-0.213	-0.213	0.000	0.000	0.000	0.000
205	A	225	ILE	0	-0.072	-0.007	24.891	0.019	0.019	0.000	0.000	0.000	0.000
206	A	226	SER	0	0.036	-0.006	26.112	0.014	0.014	0.000	0.000	0.000	0.000
207	A	227	PRO	0	0.028	0.022	24.862	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.822	-0.891	23.445	-0.375	-0.375	0.000	0.000	0.000	0.000
209	A	229	ILE	0	0.020	0.015	22.208	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.021	0.003	20.806	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	231	GLU	-1	-0.866	-0.913	17.688	-0.615	-0.615	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.829	0.889	17.525	0.306	0.306	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.028	-0.011	16.248	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	234	ARG	1	0.905	0.956	14.662	0.442	0.442	0.000	0.000	0.000	0.000
215	A	235	THR	0	-0.010	-0.010	12.814	-0.132	-0.132	0.000	0.000	0.000	0.000
216	A	236	LEU	0	-0.028	-0.002	11.402	-0.238	-0.238	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.016	-0.022	11.158	-0.153	-0.153	0.000	0.000	0.000	0.000
218	A	238	LEU	0	0.020	0.025	7.360	-0.229	-0.229	0.000	0.000	0.000	0.000
219	A	239	ALA	0	0.003	-0.004	6.775	-0.691	-0.691	0.000	0.000	0.000	0.000
220	A	240	LEU	0	-0.014	-0.005	6.553	-0.584	-0.584	0.000	0.000	0.000	0.000
221	A	241	VAL	0	-0.024	-0.017	5.216	-0.340	-0.340	0.000	0.000	0.000	0.000
222	A	242	ASN	0	0.038	0.034	2.318	-2.470	-1.166	1.312	-0.911	-1.705	-0.003
223	A	243	SER	0	-0.116	-0.059	2.593	-8.083	-5.070	2.077	-1.577	-3.513	-0.030
224	A	244	THR	0	-0.013	-0.004	4.412	0.853	1.027	-0.001	-0.018	-0.155	0.000
225	A	245	VAL	0	0.000	0.018	5.863	0.760	0.760	0.000	0.000	0.000	0.000
226	A	246	THR	0	-0.037	-0.024	8.389	-0.158	-0.158	0.000	0.000	0.000	0.000
227	A	247	ILE	0	0.027	0.014	9.212	0.087	0.087	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.771	-0.881	11.560	-0.501	-0.501	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.831	-0.901	11.937	-0.893	-0.893	0.000	0.000	0.000	0.000
230	A	250	PHE	0	0.001	-0.013	11.572	0.071	0.071	0.000	0.000	0.000	0.000
231	A	251	HIS	0	-0.041	-0.030	13.609	0.064	0.064	0.000	0.000	0.000	0.000
232	A	252	CYS	0	-0.030	-0.009	16.529	0.063	0.063	0.000	0.000	0.000	0.000
233	A	253	LYS	1	0.880	0.930	15.805	0.548	0.548	0.000	0.000	0.000	0.000
234	A	254	LEU	0	0.030	0.012	16.021	0.039	0.039	0.000	0.000	0.000	0.000
235	A	255	GLN	0	0.019	-0.002	18.226	0.060	0.060	0.000	0.000	0.000	0.000
236	A	256	GLU	-1	-0.857	-0.908	20.863	-0.400	-0.400	0.000	0.000	0.000	0.000
237	A	257	ALA	0	-0.090	-0.036	19.735	0.028	0.028	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.015	-0.011	21.358	0.017	0.017	0.000	0.000	0.000	0.000
239	A	259	ASN	0	-0.049	-0.014	23.172	0.028	0.028	0.000	0.000	0.000	0.000
240	A	260	PHE	0	0.021	0.003	23.946	0.030	0.030	0.000	0.000	0.000	0.000
241	A	261	PRO	0	-0.014	0.004	23.527	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	262	LEU	0	-0.011	-0.010	18.977	0.013	0.013	0.000	0.000	0.000	0.000
243	A	263	ARG	1	0.949	0.978	22.386	0.198	0.198	0.000	0.000	0.000	0.000
244	A	264	PRO	0	0.065	0.018	21.540	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	265	PHE	0	0.002	-0.004	19.570	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	266	VAL	0	0.030	0.012	16.424	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	267	ILE	0	0.069	0.045	15.314	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	268	PRO	0	0.000	-0.004	14.426	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	269	PHE	0	-0.006	0.000	14.719	0.021	0.021	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.023	0.006	11.537	0.026	0.026	0.000	0.000	0.000	0.000
251	A	271	LYS	1	0.800	0.877	10.292	0.445	0.445	0.000	0.000	0.000	0.000
252	A	272	ALA	0	-0.057	-0.021	10.187	0.046	0.046	0.000	0.000	0.000	0.000
253	A	273	ASN	0	0.019	-0.017	11.183	0.114	0.114	0.000	0.000	0.000	0.000
254	A	274	LEU	0	0.051	0.035	6.194	0.160	0.160	0.000	0.000	0.000	0.000
255	A	275	PRO	0	-0.012	-0.013	4.985	0.191	0.191	0.000	0.000	0.000	0.000
256	A	276	LEU	0	-0.051	-0.025	6.006	0.419	0.419	0.000	0.000	0.000	0.000
257	A	277	LEU	0	0.050	0.024	8.423	0.103	0.103	0.000	0.000	0.000	0.000
258	A	278	GLN	0	-0.021	-0.010	2.915	-2.904	-0.054	1.374	-1.251	-2.972	0.002
259	A	279	ARG	1	0.875	0.936	4.765	-0.826	-0.498	-0.001	-0.018	-0.308	0.000
260	A	280	GLU	-1	-0.800	-0.885	5.793	-0.102	-0.102	0.000	0.000	0.000	0.000
261	A	281	LEU	0	-0.024	-0.015	5.783	-0.066	-0.066	0.000	0.000	0.000	0.000
262	A	282	LEU	0	0.009	0.009	2.349	-1.533	-0.521	0.922	-0.383	-1.552	0.001
263	A	283	HIS	0	-0.080	-0.016	5.503	-0.181	-0.181	0.000	0.000	0.000	0.000
264	A	284	CYS	0	-0.001	-0.008	8.741	-0.114	-0.114	0.000	0.000	0.000	0.000
265	A	285	ALA	0	-0.003	0.006	10.939	0.022	0.022	0.000	0.000	0.000	0.000
266	A	286	ARG	1	0.963	0.970	13.269	-0.238	-0.238	0.000	0.000	0.000	0.000
267	A	287	ALA	0	-0.026	-0.023	15.167	0.016	0.016	0.000	0.000	0.000	0.000
268	A	288	ALA	0	0.024	0.032	18.796	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PHE)