FMO DATABASE

FMODB ID: LZZ99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4538679.27261
FMO2-HF: Nuclear repulsion	4422367.497025
FMO2-HF: Total energy	-116311.775585
FMO2-MP2: Total energy	-116653.785548

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.
-3.296	-0.92	0.21	-0.809	-1.776	0.003

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 : -0.016 / q_NPA : -0.023

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	0.053	0.021	3.820	-2.227	-0.842	-0.003	-0.518	-0.864	0.003
4	A	2	ALA	0	-0.045	-0.014	2.678	-0.220	0.654	0.212	-0.256	-0.829	0.000
5	A	3	LEU	0	-0.023	0.001	4.305	0.302	0.419	0.001	-0.035	-0.083	0.000
6	A	4	ASP	-1	-0.807	-0.913	7.920	0.062	0.062	0.000	0.000	0.000	0.000
7	A	5	PRO	0	-0.002	-0.007	9.284	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	6	GLN	0	0.009	-0.009	11.503	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.011	0.008	12.482	0.000	0.000	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.839	0.889	11.278	0.047	0.047	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.011	0.009	13.452	0.014	0.014	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.004	0.002	16.548	0.003	0.003	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.012	-0.014	14.155	0.001	0.001	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.842	-0.895	15.908	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	13	ALA	0	-0.024	-0.012	18.567	0.009	0.009	0.000	0.000	0.000	0.000
16	A	14	MET	0	-0.058	-0.034	20.100	0.005	0.005	0.000	0.000	0.000	0.000
17	A	15	ALA	0	-0.018	0.003	20.297	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.056	-0.019	22.348	0.006	0.006	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.032	-0.017	24.776	0.010	0.010	0.000	0.000	0.000	0.000
20	A	18	PRO	0	0.001	0.001	27.390	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.050	-0.016	30.260	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	PRO	0	0.007	-0.004	29.938	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.910	0.937	24.898	0.130	0.130	0.000	0.000	0.000	0.000
24	A	22	ILE	0	0.038	0.003	26.650	0.004	0.004	0.000	0.000	0.000	0.000
25	A	23	ILE	0	-0.043	-0.016	26.209	0.004	0.004	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.844	-0.898	30.037	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.064	-0.018	32.428	0.008	0.008	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.021	0.005	34.852	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.059	0.011	35.365	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.742	0.877	36.361	0.043	0.043	0.000	0.000	0.000	0.000
31	A	29	GLU	-1	-0.762	-0.901	36.011	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	30	ALA	0	-0.005	0.017	32.257	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.744	0.812	32.234	0.065	0.065	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.842	-0.904	33.666	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	33	MET	0	-0.031	-0.004	29.689	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	34	TYR	0	0.001	-0.007	25.852	0.000	0.000	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.877	0.916	29.732	0.051	0.051	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.025	0.000	31.875	0.003	0.003	0.000	0.000	0.000	0.000
39	A	37	ILE	0	0.000	-0.012	25.418	0.002	0.002	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.003	-0.002	27.446	0.001	0.001	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.031	-0.016	28.521	0.003	0.003	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.055	-0.013	27.173	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.009	-0.007	22.726	0.004	0.004	0.000	0.000	0.000	0.000
44	A	42	ASP	-1	-0.756	-0.882	24.565	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.096	-0.048	26.090	0.009	0.009	0.000	0.000	0.000	0.000
46	A	44	GLN	0	0.019	0.004	28.717	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.953	-0.977	32.346	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.011	0.009	29.685	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	PRO	0	0.000	0.008	34.103	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.020	-0.018	36.174	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.002	0.004	38.609	0.003	0.003	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.823	0.901	41.335	0.029	0.029	0.000	0.000	0.000	0.000
53	A	51	THR	0	0.060	0.021	40.395	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.924	-0.946	42.147	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.784	-0.855	42.575	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.782	0.879	44.594	0.036	0.036	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.944	0.987	45.271	0.036	0.036	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.029	-0.002	43.282	0.002	0.002	0.000	0.000	0.000	0.000
59	A	57	PRO	0	0.039	0.007	47.502	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	58	GLY	0	0.055	0.029	46.428	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	59	PRO	0	-0.064	-0.036	44.963	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	ALA	0	-0.004	-0.006	46.259	0.001	0.001	0.000	0.000	0.000	0.000
63	A	61	GLY	0	-0.002	0.007	48.232	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.948	-0.972	47.690	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.021	-0.003	41.845	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	64	PRO	0	-0.037	-0.021	42.147	0.002	0.002	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.020	-0.003	40.584	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.748	0.808	37.730	0.046	0.046	0.000	0.000	0.000	0.000
69	A	67	ILE	0	-0.022	-0.011	39.228	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	68	TYR	0	-0.024	-0.045	35.896	0.002	0.002	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.050	-0.036	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	PRO	0	0.068	0.027	37.162	0.002	0.002	0.000	0.000	0.000	0.000
73	A	71	VAL	0	0.015	-0.002	37.936	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.052	-0.022	39.816	0.000	0.000	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.002	0.020	41.326	0.000	0.000	0.000	0.000	0.000	0.000
76	A	74	GLY	0	0.018	0.005	42.625	0.002	0.002	0.000	0.000	0.000	0.000
77	A	75	GLY	0	-0.008	-0.015	45.730	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.057	-0.020	45.326	0.000	0.000	0.000	0.000	0.000	0.000
79	A	77	ALA	0	0.013	0.010	45.384	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.025	-0.008	40.102	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	PRO	0	0.038	0.016	37.106	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.014	-0.001	38.123	0.001	0.001	0.000	0.000	0.000	0.000
83	A	81	LEU	0	0.014	0.008	30.642	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.012	-0.010	35.133	0.002	0.002	0.000	0.000	0.000	0.000
85	A	83	TYR	0	-0.057	-0.058	27.361	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	84	PHE	0	0.023	-0.011	31.578	0.005	0.005	0.000	0.000	0.000	0.000
87	A	85	HIS	1	0.900	0.971	29.926	0.074	0.074	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.047	0.036	27.037	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.035	0.014	27.291	0.008	0.008	0.000	0.000	0.000	0.000
90	A	88	GLY	0	0.038	0.003	27.747	0.004	0.004	0.000	0.000	0.000	0.000
91	A	89	TRP	0	-0.003	-0.011	28.439	0.001	0.001	0.000	0.000	0.000	0.000
92	A	90	VAL	0	-0.026	0.007	31.762	0.006	0.006	0.000	0.000	0.000	0.000
93	A	91	ILE	0	0.004	0.002	28.379	0.008	0.008	0.000	0.000	0.000	0.000
94	A	92	GLY	0	0.040	0.012	31.473	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.822	-0.903	32.189	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.002	-0.001	33.927	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.844	-0.899	35.253	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.049	-0.037	30.154	0.001	0.001	0.000	0.000	0.000	0.000
99	A	97	HIS	0	0.022	0.018	26.923	0.005	0.005	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.729	-0.801	30.734	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.039	0.026	29.527	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.045	0.040	25.653	0.002	0.002	0.000	0.000	0.000	0.000
103	A	101	CYS	0	-0.041	-0.019	28.921	0.000	0.000	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.832	0.895	32.138	0.038	0.038	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.030	-0.030	28.132	0.004	0.004	0.000	0.000	0.000	0.000
106	A	104	PHE	0	0.022	0.003	25.674	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	ALA	0	0.003	0.013	30.642	0.002	0.002	0.000	0.000	0.000	0.000
108	A	106	ASN	0	-0.024	-0.041	32.830	0.004	0.004	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.819	-0.872	28.030	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.033	0.010	30.690	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.073	-0.026	32.095	0.002	0.002	0.000	0.000	0.000	0.000
112	A	110	CYS	0	-0.037	-0.003	34.460	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.917	0.940	36.795	0.034	0.034	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.027	-0.004	33.780	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	113	VAL	0	-0.001	-0.001	36.735	0.003	0.003	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.007	0.017	35.276	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	115	VAL	0	-0.003	-0.015	35.967	0.004	0.004	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.901	-0.964	36.470	-0.063	-0.063	0.000	0.000	0.000	0.000
119	A	117	TYR	0	-0.112	-0.069	31.660	0.002	0.002	0.000	0.000	0.000	0.000
120	A	118	ARG	1	0.782	0.846	38.340	0.058	0.058	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.040	-0.004	34.434	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.003	0.028	35.590	0.004	0.004	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.001	-0.025	36.736	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.846	-0.889	38.961	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	123	HIS	0	-0.016	-0.019	40.565	0.002	0.002	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.863	0.942	38.195	0.073	0.073	0.000	0.000	0.000	0.000
127	A	125	PHE	0	-0.015	0.015	35.897	0.003	0.003	0.000	0.000	0.000	0.000
128	A	126	PRO	0	-0.051	-0.027	38.312	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	ALA	0	0.030	0.003	39.391	0.001	0.001	0.000	0.000	0.000	0.000
130	A	128	ALA	0	0.050	0.027	35.513	0.002	0.002	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.052	0.016	36.295	0.001	0.001	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.872	-0.925	37.534	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	131	ASP	-1	-0.749	-0.860	39.793	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	132	CYS	0	-0.052	-0.014	36.055	0.002	0.002	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.011	0.000	38.211	0.002	0.002	0.000	0.000	0.000	0.000
136	A	134	ALA	0	-0.029	-0.016	40.049	0.003	0.003	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.043	0.021	39.716	0.003	0.003	0.000	0.000	0.000	0.000
138	A	136	VAL	0	0.006	0.005	37.491	0.002	0.002	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.953	0.974	40.646	0.052	0.052	0.000	0.000	0.000	0.000
140	A	138	TRP	0	0.008	0.019	44.112	0.002	0.002	0.000	0.000	0.000	0.000
141	A	139	VAL	0	0.023	0.006	40.827	0.003	0.003	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.855	-0.931	43.483	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	141	THR	0	-0.076	-0.044	44.891	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	ASN	0	-0.061	-0.034	47.473	0.003	0.003	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.026	0.026	45.872	0.001	0.001	0.000	0.000	0.000	0.000
146	A	144	SER	0	0.000	-0.023	46.959	0.001	0.001	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.855	-0.893	49.854	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	146	ILE	0	0.018	0.011	43.434	0.001	0.001	0.000	0.000	0.000	0.000
149	A	147	GLY	0	-0.006	0.017	45.619	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	VAL	0	-0.027	-0.019	42.071	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.796	-0.897	42.460	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	150	ALA	0	0.040	0.010	42.404	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	ASN	0	-0.072	-0.034	42.802	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.783	0.875	38.735	0.038	0.038	0.000	0.000	0.000	0.000
155	A	153	ILE	0	0.043	0.040	37.829	0.000	0.000	0.000	0.000	0.000	0.000
156	A	154	ALA	0	-0.023	0.002	32.693	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.002	0.008	31.842	0.002	0.002	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.027	0.002	28.545	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	157	GLY	0	0.047	0.026	27.752	0.006	0.006	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.772	-0.850	23.973	-0.124	-0.124	0.000	0.000	0.000	0.000
161	A	159	SER	0	0.032	0.001	23.510	0.010	0.010	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.015	-0.008	24.443	0.002	0.002	0.000	0.000	0.000	0.000
163	A	161	GLY	0	0.065	0.037	27.776	0.007	0.007	0.000	0.000	0.000	0.000
164	A	162	GLY	0	-0.003	-0.001	25.964	0.006	0.006	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.091	-0.070	27.051	0.010	0.010	0.000	0.000	0.000	0.000
166	A	164	LEU	0	0.002	0.000	28.527	0.006	0.006	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.013	0.008	29.326	0.006	0.006	0.000	0.000	0.000	0.000
168	A	166	ALA	0	0.007	0.011	28.299	0.005	0.005	0.000	0.000	0.000	0.000
169	A	167	VAL	0	-0.018	-0.001	30.438	0.005	0.005	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.011	-0.012	33.403	0.006	0.006	0.000	0.000	0.000	0.000
171	A	169	SER	0	-0.013	-0.014	32.710	0.006	0.006	0.000	0.000	0.000	0.000
172	A	170	GLN	0	-0.051	-0.032	31.409	0.007	0.007	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.040	-0.023	35.841	0.004	0.004	0.000	0.000	0.000	0.000
174	A	172	ALA	0	0.018	0.014	38.419	0.004	0.004	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.029	-0.001	36.785	0.004	0.004	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.059	-0.028	39.720	0.003	0.003	0.000	0.000	0.000	0.000
177	A	175	ALA	0	-0.050	-0.025	41.804	0.003	0.003	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.861	0.934	43.298	0.058	0.058	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.029	0.035	43.214	0.003	0.003	0.000	0.000	0.000	0.000
180	A	178	PRO	0	-0.039	-0.022	40.619	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	179	ARG	1	0.867	0.905	40.915	0.044	0.044	0.000	0.000	0.000	0.000
182	A	180	ILE	0	0.004	0.012	34.915	0.001	0.001	0.000	0.000	0.000	0.000
183	A	181	ALA	0	-0.029	-0.018	36.184	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	182	PHE	0	-0.023	-0.029	27.516	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	183	GLN	0	0.002	0.002	28.644	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	LEU	0	-0.009	-0.008	24.420	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	185	LEU	0	-0.041	-0.027	24.293	0.000	0.000	0.000	0.000	0.000	0.000
188	A	186	ILE	0	0.028	0.004	21.351	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	187	TYR	0	0.021	0.026	18.331	0.003	0.003	0.000	0.000	0.000	0.000
190	A	188	PRO	0	-0.031	-0.004	20.229	0.003	0.003	0.000	0.000	0.000	0.000
191	A	189	VAL	0	0.018	0.024	22.281	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	190	THR	0	-0.071	-0.061	23.563	0.015	0.015	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.801	-0.886	24.981	-0.157	-0.157	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.019	-0.028	26.486	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	193	ASN	0	-0.005	0.009	23.378	0.005	0.005	0.000	0.000	0.000	0.000
196	A	194	VAL	0	0.002	0.002	23.277	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	195	ASP	-1	-0.842	-0.912	21.492	-0.239	-0.239	0.000	0.000	0.000	0.000
198	A	196	THR	0	-0.005	0.005	18.640	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	197	ALA	0	-0.017	-0.021	14.315	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	198	SER	0	0.005	-0.011	13.811	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	199	TYR	0	0.026	0.006	14.828	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	200	ARG	1	0.872	0.933	17.257	0.357	0.357	0.000	0.000	0.000	0.000
203	A	201	GLU	-1	-0.909	-0.923	9.383	-1.005	-1.005	0.000	0.000	0.000	0.000
204	A	202	ASN	0	-0.048	-0.028	11.658	-0.112	-0.112	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.004	0.010	14.622	0.056	0.056	0.000	0.000	0.000	0.000
206	A	204	SER	0	0.026	0.004	17.255	0.046	0.046	0.000	0.000	0.000	0.000
207	A	205	GLY	0	-0.010	-0.004	16.511	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	206	TYR	0	0.005	-0.003	11.252	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	207	PHE	0	-0.006	0.009	16.145	0.007	0.007	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.033	-0.013	18.829	0.024	0.024	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.831	-0.918	18.842	-0.230	-0.230	0.000	0.000	0.000	0.000
212	A	210	ARG	1	0.853	0.887	20.680	0.239	0.239	0.000	0.000	0.000	0.000
213	A	211	ASP	-1	-0.878	-0.945	22.184	-0.162	-0.162	0.000	0.000	0.000	0.000
214	A	212	GLY	0	0.001	-0.004	24.131	0.016	0.016	0.000	0.000	0.000	0.000
215	A	213	MET	0	-0.008	0.000	22.932	0.015	0.015	0.000	0.000	0.000	0.000
216	A	214	ILE	0	-0.020	-0.004	25.709	0.011	0.011	0.000	0.000	0.000	0.000
217	A	215	TRP	0	0.030	0.025	28.264	0.010	0.010	0.000	0.000	0.000	0.000
218	A	216	PHE	0	0.001	-0.001	25.690	0.009	0.009	0.000	0.000	0.000	0.000
219	A	217	PHE	0	0.004	-0.016	26.145	0.010	0.010	0.000	0.000	0.000	0.000
220	A	218	ASP	-1	-0.833	-0.893	31.199	-0.106	-0.106	0.000	0.000	0.000	0.000
221	A	219	HIS	0	-0.006	0.001	32.975	0.011	0.011	0.000	0.000	0.000	0.000
222	A	220	TYR	0	0.038	0.009	32.774	0.009	0.009	0.000	0.000	0.000	0.000
223	A	221	LEU	0	-0.003	-0.004	32.325	0.005	0.005	0.000	0.000	0.000	0.000
224	A	222	ASN	0	0.000	-0.011	36.139	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	223	GLY	0	-0.014	-0.003	38.081	0.004	0.004	0.000	0.000	0.000	0.000
226	A	224	ALA	0	-0.042	-0.014	37.601	0.002	0.002	0.000	0.000	0.000	0.000
227	A	225	ASP	-1	-0.775	-0.867	36.884	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.832	0.907	31.787	0.114	0.114	0.000	0.000	0.000	0.000
229	A	227	THR	0	-0.080	-0.064	32.316	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.741	-0.842	33.949	-0.085	-0.085	0.000	0.000	0.000	0.000
231	A	229	PRO	0	0.064	0.029	33.501	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	230	ARG	1	0.807	0.868	33.601	0.076	0.076	0.000	0.000	0.000	0.000
233	A	231	VAL	0	-0.027	-0.016	31.221	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	ALA	0	-0.028	-0.002	29.628	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	233	PRO	0	0.050	0.038	28.427	0.001	0.001	0.000	0.000	0.000	0.000
236	A	234	LEU	0	-0.005	-0.013	24.170	0.004	0.004	0.000	0.000	0.000	0.000
237	A	235	ARG	1	0.792	0.874	27.897	0.148	0.148	0.000	0.000	0.000	0.000
238	A	236	ALA	0	-0.024	0.003	30.996	0.007	0.007	0.000	0.000	0.000	0.000
239	A	237	ALA	0	-0.017	-0.007	32.772	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	238	SER	0	-0.021	-0.028	33.927	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	239	LEU	0	0.034	0.025	28.742	0.002	0.002	0.000	0.000	0.000	0.000
242	A	240	ALA	0	0.006	0.001	32.849	0.001	0.001	0.000	0.000	0.000	0.000
243	A	241	GLY	0	-0.019	-0.016	34.933	0.002	0.002	0.000	0.000	0.000	0.000
244	A	242	LEU	0	-0.012	0.016	31.816	0.003	0.003	0.000	0.000	0.000	0.000
245	A	243	PRO	0	0.004	0.004	32.547	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.986	1.008	28.263	0.069	0.069	0.000	0.000	0.000	0.000
247	A	245	ALA	0	0.005	-0.004	26.517	0.001	0.001	0.000	0.000	0.000	0.000
248	A	246	TYR	0	-0.003	0.010	21.187	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	247	VAL	0	-0.020	-0.012	20.442	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	ILE	0	-0.002	0.017	17.473	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	249	THR	0	-0.032	-0.017	14.303	0.009	0.009	0.000	0.000	0.000	0.000
252	A	250	ALA	0	0.013	0.009	13.341	0.011	0.011	0.000	0.000	0.000	0.000
253	A	251	GLY	0	0.004	-0.004	9.379	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	252	PHE	0	-0.039	-0.019	6.101	-0.138	-0.138	0.000	0.000	0.000	0.000
255	A	253	ASP	-1	-0.772	-0.878	11.528	-0.225	-0.225	0.000	0.000	0.000	0.000
256	A	254	PRO	0	0.019	0.012	15.007	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	255	LEU	0	0.012	0.013	17.079	0.006	0.006	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.793	0.901	10.389	0.771	0.771	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.801	-0.919	14.750	-0.432	-0.432	0.000	0.000	0.000	0.000
260	A	258	GLU	-1	-0.783	-0.899	17.115	-0.197	-0.197	0.000	0.000	0.000	0.000
261	A	259	GLY	0	0.048	0.035	19.455	0.025	0.025	0.000	0.000	0.000	0.000
262	A	260	ARG	1	0.903	0.936	11.608	0.388	0.388	0.000	0.000	0.000	0.000
263	A	261	ALA	0	-0.011	-0.002	18.603	0.019	0.019	0.000	0.000	0.000	0.000
264	A	262	TYR	0	0.037	0.019	21.087	0.019	0.019	0.000	0.000	0.000	0.000
265	A	263	ALA	0	0.024	0.010	20.671	0.015	0.015	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.855	-0.916	19.067	-0.177	-0.177	0.000	0.000	0.000	0.000
267	A	265	ALA	0	-0.008	-0.002	22.504	0.012	0.012	0.000	0.000	0.000	0.000
268	A	266	LEU	0	0.007	-0.002	25.715	0.011	0.011	0.000	0.000	0.000	0.000
269	A	267	LYS	1	0.831	0.906	19.935	0.176	0.176	0.000	0.000	0.000	0.000
270	A	268	ALA	0	-0.040	-0.012	25.894	0.009	0.009	0.000	0.000	0.000	0.000
271	A	269	ALA	0	-0.055	-0.015	27.527	0.007	0.007	0.000	0.000	0.000	0.000
272	A	270	GLY	0	-0.021	-0.016	29.733	0.007	0.007	0.000	0.000	0.000	0.000
273	A	271	VAL	0	-0.030	-0.003	29.589	0.006	0.006	0.000	0.000	0.000	0.000
274	A	272	PRO	0	-0.035	-0.019	28.667	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	273	THR	0	-0.020	-0.022	23.404	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	274	GLU	-1	-0.932	-0.957	21.833	-0.096	-0.096	0.000	0.000	0.000	0.000
277	A	275	TYR	0	-0.012	-0.028	15.284	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	276	VAL	0	0.014	0.012	15.666	0.003	0.003	0.000	0.000	0.000	0.000
279	A	277	ASN	0	-0.062	-0.040	10.225	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	278	TYR	0	0.088	0.036	11.919	0.019	0.019	0.000	0.000	0.000	0.000
281	A	279	GLU	-1	-0.828	-0.912	6.398	-0.367	-0.367	0.000	0.000	0.000	0.000
282	A	280	GLY	0	0.037	0.025	7.693	-0.196	-0.196	0.000	0.000	0.000	0.000
283	A	281	MET	0	-0.053	-0.011	8.736	0.067	0.067	0.000	0.000	0.000	0.000
284	A	282	ILE	0	0.030	0.014	11.892	-0.080	-0.080	0.000	0.000	0.000	0.000
285	A	283	HIS	0	0.016	-0.016	14.503	0.058	0.058	0.000	0.000	0.000	0.000
286	A	284	GLY	0	0.029	0.004	17.719	0.011	0.011	0.000	0.000	0.000	0.000
287	A	285	PHE	0	0.019	0.006	16.694	0.016	0.016	0.000	0.000	0.000	0.000
288	A	286	PHE	0	0.025	0.016	19.079	0.018	0.018	0.000	0.000	0.000	0.000
289	A	287	ASN	0	-0.047	-0.022	21.816	0.006	0.006	0.000	0.000	0.000	0.000
290	A	288	LEU	0	-0.008	0.011	18.993	0.004	0.004	0.000	0.000	0.000	0.000
291	A	289	GLN	0	-0.026	-0.021	21.477	0.006	0.006	0.000	0.000	0.000	0.000
292	A	290	ALA	0	-0.034	-0.016	23.260	0.010	0.010	0.000	0.000	0.000	0.000
293	A	291	ALA	0	-0.029	-0.002	20.385	0.011	0.011	0.000	0.000	0.000	0.000
294	A	292	PHE	0	-0.015	-0.016	16.569	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.795	-0.891	16.977	0.008	0.008	0.000	0.000	0.000	0.000
296	A	294	VAL	0	0.030	0.008	12.975	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	295	SER	0	-0.003	-0.028	16.415	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	296	ARG	1	0.840	0.921	19.260	0.024	0.024	0.000	0.000	0.000	0.000
299	A	297	ASP	-1	-0.925	-0.954	17.977	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	298	ALA	0	-0.020	-0.012	17.665	0.000	0.000	0.000	0.000	0.000	0.000
301	A	299	VAL	0	0.012	0.013	19.575	0.000	0.000	0.000	0.000	0.000	0.000
302	A	300	LYS	1	0.857	0.908	23.086	0.038	0.038	0.000	0.000	0.000	0.000
303	A	301	ALA	0	-0.006	0.003	20.764	0.004	0.004	0.000	0.000	0.000	0.000
304	A	302	ALA	0	0.016	0.009	22.747	0.001	0.001	0.000	0.000	0.000	0.000
305	A	303	ALA	0	-0.007	-0.010	24.156	0.004	0.004	0.000	0.000	0.000	0.000
306	A	304	LYS	1	0.792	0.880	25.965	0.045	0.045	0.000	0.000	0.000	0.000
307	A	305	ALA	0	0.076	0.048	25.022	0.003	0.003	0.000	0.000	0.000	0.000
308	A	306	LEU	0	-0.024	-0.008	27.119	0.002	0.002	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.863	0.929	29.843	0.042	0.042	0.000	0.000	0.000	0.000
310	A	308	GLU	-1	-0.963	-0.981	28.627	-0.048	-0.048	0.000	0.000	0.000	0.000
311	A	309	ALA	0	-0.083	-0.033	30.498	0.002	0.002	0.000	0.000	0.000	0.000
312	A	310	LEU	0	-0.016	-0.001	32.368	0.002	0.002	0.000	0.000	0.000	0.000
313	A	311	ALA	0	-0.037	0.002	35.054	0.007	0.007	0.000	0.000	0.000	0.000

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