FMO DATABASE

FMODB ID: 944K2

Calculation Name: 4YPV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YPV

Chain ID: A

ChEMBL ID:

UniProt ID:

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:

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4550194.744235
FMO2-HF: Nuclear repulsion	4433882.793622
FMO2-HF: Total energy	-116311.950613
FMO2-MP2: Total energy	-116654.029346

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.
-3.433	-0.755	0.067	-0.941	-1.804	0

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 : -0.001 / q_NPA : -0.017

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	MET	0	0.040	0.017	3.584	-1.973	-0.446	0.001	-0.638	-0.890	0.001
4	A	2	ALA	0	-0.026	-0.009	2.984	-0.756	0.236	0.063	-0.268	-0.787	-0.001
5	A	3	LEU	0	-0.052	0.000	4.055	0.519	0.678	0.003	-0.035	-0.127	0.000
6	A	4	ASP	-1	-0.806	-0.912	7.674	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	5	PRO	0	-0.019	-0.012	9.194	0.028	0.028	0.000	0.000	0.000	0.000
8	A	6	GLN	0	0.005	-0.009	11.412	0.005	0.005	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.003	0.006	12.318	0.012	0.012	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.854	0.889	11.190	0.075	0.075	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.014	0.012	13.407	0.026	0.026	0.000	0.000	0.000	0.000
12	A	10	LEU	0	0.011	0.005	16.426	0.013	0.013	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.031	-0.014	13.936	0.003	0.003	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.839	-0.897	15.705	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	13	ALA	0	-0.028	-0.015	18.421	0.015	0.015	0.000	0.000	0.000	0.000
16	A	14	MET	0	-0.057	-0.026	20.078	0.008	0.008	0.000	0.000	0.000	0.000
17	A	15	ALA	0	-0.017	-0.006	20.122	0.005	0.005	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.045	-0.014	22.118	0.010	0.010	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.023	-0.011	24.431	0.014	0.014	0.000	0.000	0.000	0.000
20	A	18	PRO	0	-0.019	-0.009	27.185	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.043	-0.012	30.018	0.001	0.001	0.000	0.000	0.000	0.000
22	A	20	PRO	0	0.000	-0.007	29.689	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.818	0.879	25.021	0.136	0.136	0.000	0.000	0.000	0.000
24	A	22	ILE	0	0.018	-0.009	26.464	0.005	0.005	0.000	0.000	0.000	0.000
25	A	23	ILE	0	-0.017	-0.006	26.409	0.003	0.003	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.852	-0.897	29.859	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.035	-0.014	32.378	0.009	0.009	0.000	0.000	0.000	0.000
28	A	26	PRO	0	-0.001	-0.005	35.037	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.040	0.009	35.516	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.751	0.871	36.404	0.048	0.048	0.000	0.000	0.000	0.000
31	A	29	GLU	-1	-0.768	-0.898	36.059	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	30	ALA	0	-0.009	0.012	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.750	0.827	32.312	0.071	0.071	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.839	-0.902	33.901	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	33	MET	0	-0.017	0.003	29.837	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.009	-0.006	25.950	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.866	0.911	29.873	0.060	0.060	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.029	-0.007	32.057	0.002	0.002	0.000	0.000	0.000	0.000
39	A	37	ILE	0	0.002	-0.010	25.513	0.001	0.001	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.014	0.003	27.395	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.025	-0.013	28.531	0.001	0.001	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.057	-0.013	27.023	0.003	0.003	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.019	-0.010	22.936	0.002	0.002	0.000	0.000	0.000	0.000
44	A	42	ASP	-1	-0.725	-0.851	24.440	-0.105	-0.105	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.088	-0.056	26.037	0.010	0.010	0.000	0.000	0.000	0.000
46	A	44	GLN	0	0.003	-0.013	28.492	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.926	-0.962	32.006	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.011	0.018	29.560	0.004	0.004	0.000	0.000	0.000	0.000
49	A	47	PRO	0	-0.006	0.006	34.071	0.000	0.000	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.024	-0.025	36.135	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.012	0.006	38.637	0.003	0.003	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.822	0.899	41.389	0.039	0.039	0.000	0.000	0.000	0.000
53	A	51	THR	0	0.066	0.025	40.342	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.877	-0.928	42.041	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.809	-0.862	42.154	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.758	0.850	44.214	0.046	0.046	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.852	0.910	45.190	0.043	0.043	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.003	0.013	43.112	0.002	0.002	0.000	0.000	0.000	0.000
59	A	57	PRO	0	0.008	-0.003	47.223	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	58	GLY	0	0.046	0.031	46.193	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	59	PRO	0	-0.051	-0.034	45.182	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.001	0.003	46.488	0.001	0.001	0.000	0.000	0.000	0.000
63	A	61	GLY	0	-0.015	-0.001	48.472	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.867	-0.919	47.964	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.004	0.015	41.667	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	64	PRO	0	-0.030	-0.021	41.863	0.002	0.002	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.013	-0.006	40.560	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.748	0.807	37.495	0.059	0.059	0.000	0.000	0.000	0.000
69	A	67	ILE	0	-0.016	-0.001	39.098	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	68	TYR	0	-0.008	-0.039	35.827	0.002	0.002	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.066	-0.054	39.490	0.000	0.000	0.000	0.000	0.000	0.000
72	A	70	PRO	0	0.062	0.029	37.277	0.002	0.002	0.000	0.000	0.000	0.000
73	A	71	VAL	0	0.021	0.007	37.899	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.047	-0.026	39.924	0.000	0.000	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.012	0.013	41.162	0.001	0.001	0.000	0.000	0.000	0.000
76	A	74	GLY	0	0.027	0.013	42.793	0.002	0.002	0.000	0.000	0.000	0.000
77	A	75	GLY	0	-0.013	-0.014	45.623	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.045	-0.015	45.261	0.000	0.000	0.000	0.000	0.000	0.000
79	A	77	ALA	0	-0.005	-0.005	45.487	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.012	0.005	40.232	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	79	PRO	0	0.044	0.008	37.019	0.000	0.000	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.026	-0.005	37.843	0.001	0.001	0.000	0.000	0.000	0.000
83	A	81	LEU	0	0.031	0.018	30.467	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.004	-0.004	35.045	0.002	0.002	0.000	0.000	0.000	0.000
85	A	83	TYR	0	-0.056	-0.056	27.440	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	84	PHE	0	0.030	-0.001	31.814	0.006	0.006	0.000	0.000	0.000	0.000
87	A	85	HIS	1	0.859	0.927	30.478	0.085	0.085	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.043	0.033	27.308	0.000	0.000	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.021	0.012	27.582	0.009	0.009	0.000	0.000	0.000	0.000
90	A	88	GLY	0	0.039	-0.001	27.908	0.006	0.006	0.000	0.000	0.000	0.000
91	A	89	TRP	0	0.004	-0.011	28.825	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	VAL	0	-0.032	0.007	32.081	0.007	0.007	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.006	-0.001	28.298	0.008	0.008	0.000	0.000	0.000	0.000
94	A	92	GLY	0	0.057	0.014	31.691	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.822	-0.895	32.473	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	94	LEU	0	-0.031	-0.021	34.058	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.846	-0.888	35.189	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.059	-0.040	30.254	0.000	0.000	0.000	0.000	0.000	0.000
99	A	97	HIS	0	0.020	0.013	27.010	0.003	0.003	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.738	-0.799	30.541	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.033	0.029	29.649	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.057	0.047	25.460	0.002	0.002	0.000	0.000	0.000	0.000
103	A	101	CYS	0	-0.056	-0.022	28.721	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.829	0.885	31.979	0.054	0.054	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.029	-0.025	27.857	0.003	0.003	0.000	0.000	0.000	0.000
106	A	104	PHE	0	0.031	0.001	25.444	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	ALA	0	0.000	0.010	30.311	0.003	0.003	0.000	0.000	0.000	0.000
108	A	106	ASN	0	-0.020	-0.032	32.913	0.006	0.006	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.811	-0.874	27.981	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.052	0.032	30.782	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.086	-0.038	32.106	0.003	0.003	0.000	0.000	0.000	0.000
112	A	110	CYS	0	-0.079	-0.038	34.557	0.001	0.001	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.896	0.945	36.862	0.045	0.045	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.012	0.008	33.612	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	113	VAL	0	-0.001	-0.007	36.546	0.005	0.005	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.037	0.039	35.193	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	115	VAL	0	-0.012	-0.018	35.935	0.005	0.005	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.826	-0.921	36.406	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	117	TYR	0	-0.104	-0.060	31.848	0.003	0.003	0.000	0.000	0.000	0.000
120	A	118	ARG	1	0.772	0.841	38.280	0.065	0.065	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.010	0.017	34.777	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	120	ALA	0	-0.006	0.019	35.851	0.005	0.005	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.011	-0.019	36.989	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.845	-0.898	39.187	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	123	HIS	0	-0.028	-0.022	40.819	0.003	0.003	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.858	0.936	38.396	0.076	0.076	0.000	0.000	0.000	0.000
127	A	125	PHE	0	-0.021	0.010	36.206	0.003	0.003	0.000	0.000	0.000	0.000
128	A	126	PRO	0	-0.052	-0.028	38.767	0.003	0.003	0.000	0.000	0.000	0.000
129	A	127	ALA	0	0.007	-0.005	39.475	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	ALA	0	0.061	0.032	35.662	0.002	0.002	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.058	0.017	36.261	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.873	-0.922	37.520	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	131	ASP	-1	-0.748	-0.860	39.911	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	132	CYS	0	-0.052	-0.009	36.028	0.001	0.001	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.007	-0.002	38.131	0.001	0.001	0.000	0.000	0.000	0.000
136	A	134	ALA	0	-0.019	-0.014	40.140	0.003	0.003	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.041	0.018	39.659	0.003	0.003	0.000	0.000	0.000	0.000
138	A	136	VAL	0	0.008	0.008	37.564	0.003	0.003	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.908	0.955	40.696	0.060	0.060	0.000	0.000	0.000	0.000
140	A	138	TRP	0	0.009	0.026	44.239	0.003	0.003	0.000	0.000	0.000	0.000
141	A	139	VAL	0	0.020	-0.001	40.716	0.003	0.003	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.835	-0.928	43.643	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	141	THR	0	-0.096	-0.058	45.005	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	ASN	0	-0.034	-0.021	47.481	0.004	0.004	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.024	0.029	45.683	0.001	0.001	0.000	0.000	0.000	0.000
146	A	144	SER	0	-0.011	-0.032	46.733	0.000	0.000	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.882	-0.902	49.589	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	146	ILE	0	0.038	0.020	43.266	0.001	0.001	0.000	0.000	0.000	0.000
149	A	147	GLY	0	-0.016	0.013	45.733	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	VAL	0	-0.021	-0.022	41.914	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.771	-0.877	42.584	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	150	ALA	0	0.041	0.009	42.271	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	151	ASN	0	-0.102	-0.052	42.521	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.810	0.885	38.769	0.050	0.050	0.000	0.000	0.000	0.000
155	A	153	ILE	0	0.045	0.045	38.042	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	154	ALA	0	-0.025	0.000	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.028	-0.008	31.947	0.003	0.003	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.030	0.004	28.813	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	157	GLY	0	0.056	0.032	28.011	0.008	0.008	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.764	-0.851	24.097	-0.149	-0.149	0.000	0.000	0.000	0.000
161	A	159	SER	0	0.034	0.010	23.654	0.014	0.014	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.006	-0.009	24.566	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	GLY	0	0.059	0.037	27.974	0.008	0.008	0.000	0.000	0.000	0.000
164	A	162	GLY	0	-0.007	0.001	26.000	0.006	0.006	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.082	-0.069	27.087	0.012	0.012	0.000	0.000	0.000	0.000
166	A	164	LEU	0	0.008	0.004	28.761	0.007	0.007	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.012	0.008	29.360	0.007	0.007	0.000	0.000	0.000	0.000
168	A	166	ALA	0	0.014	0.019	28.575	0.006	0.006	0.000	0.000	0.000	0.000
169	A	167	VAL	0	-0.019	-0.005	30.696	0.007	0.007	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.014	-0.011	33.732	0.006	0.006	0.000	0.000	0.000	0.000
171	A	169	SER	0	-0.008	-0.011	32.858	0.007	0.007	0.000	0.000	0.000	0.000
172	A	170	GLN	0	-0.052	-0.035	31.626	0.008	0.008	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.036	-0.018	36.127	0.005	0.005	0.000	0.000	0.000	0.000
174	A	172	ALA	0	0.009	0.009	38.370	0.004	0.004	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.015	0.002	36.783	0.004	0.004	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.049	-0.022	39.849	0.004	0.004	0.000	0.000	0.000	0.000
177	A	175	ALA	0	-0.024	-0.022	42.000	0.004	0.004	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.829	0.920	43.311	0.067	0.067	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.032	0.029	43.500	0.003	0.003	0.000	0.000	0.000	0.000
180	A	178	PRO	0	-0.052	-0.024	40.338	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	179	ARG	1	0.865	0.907	40.949	0.053	0.053	0.000	0.000	0.000	0.000
182	A	180	ILE	0	0.005	0.008	35.008	0.000	0.000	0.000	0.000	0.000	0.000
183	A	181	ALA	0	-0.011	-0.001	36.447	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	PHE	0	-0.035	-0.030	27.435	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	183	GLN	0	-0.005	-0.012	28.858	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	LEU	0	-0.006	0.000	24.487	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	185	LEU	0	-0.025	-0.019	24.472	0.001	0.001	0.000	0.000	0.000	0.000
188	A	186	ILE	0	0.021	0.004	21.602	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	187	TYR	0	0.003	0.014	18.515	0.002	0.002	0.000	0.000	0.000	0.000
190	A	188	PRO	0	-0.030	-0.002	20.336	0.005	0.005	0.000	0.000	0.000	0.000
191	A	189	VAL	0	0.026	0.024	22.514	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	190	THR	0	-0.091	-0.068	23.532	0.017	0.017	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.743	-0.845	24.986	-0.163	-0.163	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.020	-0.040	26.752	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	ASN	0	-0.024	-0.009	22.701	0.007	0.007	0.000	0.000	0.000	0.000
196	A	194	VAL	0	0.004	0.003	23.069	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	195	ASP	-1	-0.819	-0.891	21.275	-0.233	-0.233	0.000	0.000	0.000	0.000
198	A	196	THR	0	-0.037	-0.004	17.804	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	197	ALA	0	0.002	0.000	13.691	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	SER	0	0.001	-0.022	13.945	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	199	TYR	0	-0.024	-0.025	14.963	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	200	ARG	1	0.830	0.905	16.758	0.354	0.354	0.000	0.000	0.000	0.000
203	A	201	GLU	-1	-0.893	-0.916	9.849	-0.947	-0.947	0.000	0.000	0.000	0.000
204	A	202	ASN	0	-0.041	-0.033	11.929	-0.093	-0.093	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.008	0.006	14.658	0.056	0.056	0.000	0.000	0.000	0.000
206	A	204	SER	0	0.020	0.002	17.405	0.047	0.047	0.000	0.000	0.000	0.000
207	A	205	GLY	0	-0.014	-0.006	17.137	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	206	TYR	0	0.007	0.000	11.827	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	207	PHE	0	-0.006	0.007	16.501	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.038	-0.012	19.046	0.028	0.028	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.811	-0.906	19.213	-0.229	-0.229	0.000	0.000	0.000	0.000
212	A	210	ARG	1	0.825	0.875	20.802	0.231	0.231	0.000	0.000	0.000	0.000
213	A	211	ASP	-1	-0.847	-0.912	22.410	-0.156	-0.156	0.000	0.000	0.000	0.000
214	A	212	GLY	0	0.009	0.002	24.586	0.015	0.015	0.000	0.000	0.000	0.000
215	A	213	MET	0	0.003	0.010	23.168	0.013	0.013	0.000	0.000	0.000	0.000
216	A	214	ILE	0	-0.007	0.004	25.939	0.011	0.011	0.000	0.000	0.000	0.000
217	A	215	TRP	0	0.035	0.027	28.398	0.009	0.009	0.000	0.000	0.000	0.000
218	A	216	PHE	0	0.008	-0.001	25.898	0.009	0.009	0.000	0.000	0.000	0.000
219	A	217	PHE	0	0.009	-0.006	26.307	0.010	0.010	0.000	0.000	0.000	0.000
220	A	218	ASP	-1	-0.821	-0.891	31.500	-0.108	-0.108	0.000	0.000	0.000	0.000
221	A	219	HIS	0	-0.020	-0.005	33.134	0.012	0.012	0.000	0.000	0.000	0.000
222	A	220	TYR	0	0.047	0.013	33.147	0.010	0.010	0.000	0.000	0.000	0.000
223	A	221	LEU	0	0.009	0.003	32.468	0.006	0.006	0.000	0.000	0.000	0.000
224	A	222	ASN	0	0.007	0.003	36.348	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	223	GLY	0	-0.022	-0.015	38.211	0.005	0.005	0.000	0.000	0.000	0.000
226	A	224	ALA	0	-0.032	-0.012	38.262	0.001	0.001	0.000	0.000	0.000	0.000
227	A	225	ASP	-1	-0.794	-0.883	36.568	-0.106	-0.106	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.816	0.885	32.064	0.114	0.114	0.000	0.000	0.000	0.000
229	A	227	THR	0	-0.096	-0.060	31.948	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.706	-0.826	33.642	-0.092	-0.092	0.000	0.000	0.000	0.000
231	A	229	PRO	0	0.036	0.017	33.262	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	230	ARG	1	0.823	0.871	33.582	0.081	0.081	0.000	0.000	0.000	0.000
233	A	231	VAL	0	-0.025	-0.014	31.158	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	ALA	0	-0.010	0.019	29.505	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	233	PRO	0	0.033	0.026	28.687	0.001	0.001	0.000	0.000	0.000	0.000
236	A	234	LEU	0	-0.016	-0.020	23.972	0.004	0.004	0.000	0.000	0.000	0.000
237	A	235	ARG	1	0.788	0.866	27.943	0.153	0.153	0.000	0.000	0.000	0.000
238	A	236	ALA	0	-0.020	0.004	30.956	0.008	0.008	0.000	0.000	0.000	0.000
239	A	237	ALA	0	-0.023	-0.016	32.656	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	238	SER	0	-0.029	-0.023	33.553	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	LEU	0	0.035	0.024	28.650	0.000	0.000	0.000	0.000	0.000	0.000
242	A	240	ALA	0	0.001	0.004	32.679	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	GLY	0	-0.015	-0.014	34.570	0.004	0.004	0.000	0.000	0.000	0.000
244	A	242	LEU	0	-0.024	0.005	31.858	0.003	0.003	0.000	0.000	0.000	0.000
245	A	243	PRO	0	0.010	0.008	32.956	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.903	0.966	27.591	0.093	0.093	0.000	0.000	0.000	0.000
247	A	245	ALA	0	0.016	-0.006	26.793	0.001	0.001	0.000	0.000	0.000	0.000
248	A	246	TYR	0	-0.010	0.000	21.087	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	247	VAL	0	-0.014	-0.004	20.870	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	ILE	0	-0.004	0.007	17.593	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	249	THR	0	-0.041	-0.019	14.585	0.016	0.016	0.000	0.000	0.000	0.000
252	A	250	ALA	0	0.020	0.008	13.114	0.016	0.016	0.000	0.000	0.000	0.000
253	A	251	GLY	0	-0.017	-0.010	9.312	0.006	0.006	0.000	0.000	0.000	0.000
254	A	252	PHE	0	-0.008	0.004	6.461	-0.105	-0.105	0.000	0.000	0.000	0.000
255	A	253	ASP	-1	-0.759	-0.888	11.808	-0.233	-0.233	0.000	0.000	0.000	0.000
256	A	254	PRO	0	0.021	0.015	15.257	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	255	LEU	0	0.028	0.019	17.411	0.006	0.006	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.741	0.868	11.033	0.759	0.759	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.747	-0.889	14.624	-0.488	-0.488	0.000	0.000	0.000	0.000
260	A	258	GLU	-1	-0.732	-0.859	16.950	-0.205	-0.205	0.000	0.000	0.000	0.000
261	A	259	GLY	0	0.050	0.033	19.738	0.026	0.026	0.000	0.000	0.000	0.000
262	A	260	ARG	1	0.894	0.942	11.501	0.447	0.447	0.000	0.000	0.000	0.000
263	A	261	ALA	0	-0.009	-0.006	18.733	0.021	0.021	0.000	0.000	0.000	0.000
264	A	262	TYR	0	0.054	0.022	21.013	0.021	0.021	0.000	0.000	0.000	0.000
265	A	263	ALA	0	0.027	0.017	20.718	0.016	0.016	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.852	-0.917	19.075	-0.204	-0.204	0.000	0.000	0.000	0.000
267	A	265	ALA	0	-0.007	0.003	22.311	0.014	0.014	0.000	0.000	0.000	0.000
268	A	266	LEU	0	0.003	-0.004	25.655	0.013	0.013	0.000	0.000	0.000	0.000
269	A	267	LYS	1	0.814	0.895	20.033	0.203	0.203	0.000	0.000	0.000	0.000
270	A	268	ALA	0	-0.035	-0.011	25.675	0.009	0.009	0.000	0.000	0.000	0.000
271	A	269	ALA	0	-0.055	-0.018	27.324	0.009	0.009	0.000	0.000	0.000	0.000
272	A	270	GLY	0	-0.003	-0.006	29.595	0.007	0.007	0.000	0.000	0.000	0.000
273	A	271	VAL	0	-0.024	0.002	29.597	0.006	0.006	0.000	0.000	0.000	0.000
274	A	272	PRO	0	-0.021	-0.008	28.676	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	273	THR	0	-0.006	-0.019	23.751	0.001	0.001	0.000	0.000	0.000	0.000
276	A	274	GLU	-1	-0.874	-0.922	22.658	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	275	TYR	0	-0.011	-0.026	15.571	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	276	VAL	0	-0.015	0.006	15.842	0.003	0.003	0.000	0.000	0.000	0.000
279	A	277	ASN	0	-0.054	-0.038	10.508	0.009	0.009	0.000	0.000	0.000	0.000
280	A	278	TYR	0	0.099	0.041	11.549	0.034	0.034	0.000	0.000	0.000	0.000
281	A	279	GLU	-1	-0.845	-0.914	6.152	-0.532	-0.532	0.000	0.000	0.000	0.000
282	A	280	GLY	0	0.051	0.030	7.694	-0.237	-0.237	0.000	0.000	0.000	0.000
283	A	281	MET	0	-0.045	-0.008	8.503	0.099	0.099	0.000	0.000	0.000	0.000
284	A	282	ILE	0	0.022	0.009	11.786	-0.094	-0.094	0.000	0.000	0.000	0.000
285	A	283	HIS	0	0.015	-0.012	14.476	0.061	0.061	0.000	0.000	0.000	0.000
286	A	284	GLY	0	0.025	0.003	17.822	0.012	0.012	0.000	0.000	0.000	0.000
287	A	285	PHE	0	0.010	-0.002	16.683	0.019	0.019	0.000	0.000	0.000	0.000
288	A	286	PHE	0	0.029	0.012	19.004	0.018	0.018	0.000	0.000	0.000	0.000
289	A	287	ASN	0	-0.036	-0.016	21.813	0.008	0.008	0.000	0.000	0.000	0.000
290	A	288	LEU	0	0.000	0.009	18.837	0.006	0.006	0.000	0.000	0.000	0.000
291	A	289	GLN	0	-0.053	-0.042	21.194	0.002	0.002	0.000	0.000	0.000	0.000
292	A	290	ALA	0	-0.034	-0.016	22.917	0.008	0.008	0.000	0.000	0.000	0.000
293	A	291	ALA	0	-0.026	-0.001	20.552	0.012	0.012	0.000	0.000	0.000	0.000
294	A	292	PHE	0	-0.003	-0.015	16.604	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.806	-0.885	17.269	-0.043	-0.043	0.000	0.000	0.000	0.000
296	A	294	VAL	0	0.022	0.000	13.172	0.001	0.001	0.000	0.000	0.000	0.000
297	A	295	SER	0	0.011	-0.019	16.575	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	296	ARG	1	0.832	0.920	19.095	0.071	0.071	0.000	0.000	0.000	0.000
299	A	297	ASP	-1	-0.923	-0.957	18.373	-0.086	-0.086	0.000	0.000	0.000	0.000
300	A	298	ALA	0	-0.020	-0.003	17.625	0.002	0.002	0.000	0.000	0.000	0.000
301	A	299	VAL	0	0.005	0.010	19.598	0.004	0.004	0.000	0.000	0.000	0.000
302	A	300	LYS	1	0.847	0.902	23.156	0.073	0.073	0.000	0.000	0.000	0.000
303	A	301	ALA	0	-0.009	-0.003	20.928	0.007	0.007	0.000	0.000	0.000	0.000
304	A	302	ALA	0	0.015	0.007	22.800	0.005	0.005	0.000	0.000	0.000	0.000
305	A	303	ALA	0	0.002	-0.005	24.250	0.006	0.006	0.000	0.000	0.000	0.000
306	A	304	LYS	1	0.773	0.877	26.231	0.074	0.074	0.000	0.000	0.000	0.000
307	A	305	ALA	0	0.079	0.046	25.249	0.005	0.005	0.000	0.000	0.000	0.000
308	A	306	LEU	0	-0.010	-0.003	27.327	0.004	0.004	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.868	0.937	29.820	0.061	0.061	0.000	0.000	0.000	0.000
310	A	308	GLU	-1	-0.956	-0.986	28.957	-0.070	-0.070	0.000	0.000	0.000	0.000
311	A	309	ALA	0	-0.067	-0.027	30.477	0.003	0.003	0.000	0.000	0.000	0.000
312	A	310	LEU	0	-0.031	-0.004	32.416	0.003	0.003	0.000	0.000	0.000	0.000
313	A	311	ALA	0	-0.033	0.002	35.147	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:-1:PHE)