FMO DATABASE

FMODB ID: 8554Y

Calculation Name: 4YWF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YWF

Chain ID: A

ChEMBL ID:

UniProt ID: F4F7F5

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	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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5120151.816813
FMO2-HF: Nuclear repulsion	4992685.107806
FMO2-HF: Total energy	-127466.709007
FMO2-MP2: Total energy	-127842.421625

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:-4:PHE)

Summations of interaction energy for fragment #1(A:-4: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.
-18.602	-8.968	2.991	-4.477	-8.148	-0.025

Interaction energy analysis for fragmet #1(A:-4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.035

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	-2	GLY	0	-0.024	0.015	3.445	-6.122	-1.047	0.312	-2.294	-3.092	0.001
4	A	-1	PRO	0	0.038	0.011	3.172	-3.160	-1.842	0.231	-0.446	-1.104	-0.004
5	A	0	MET	0	-0.043	-0.026	2.240	-7.949	-4.871	2.449	-1.754	-3.773	-0.022
6	A	1	SER	0	-0.072	-0.020	3.828	0.826	0.989	-0.001	0.017	-0.179	0.000
7	A	2	ASN	0	-0.049	-0.036	6.534	0.259	0.259	0.000	0.000	0.000	0.000
8	A	3	ASP	-1	-0.836	-0.922	8.917	-0.601	-0.601	0.000	0.000	0.000	0.000
9	A	4	VAL	0	0.018	-0.008	12.009	0.042	0.042	0.000	0.000	0.000	0.000
10	A	5	ALA	0	-0.055	-0.022	14.595	0.067	0.067	0.000	0.000	0.000	0.000
11	A	6	GLU	-1	-0.805	-0.929	13.959	-0.753	-0.753	0.000	0.000	0.000	0.000
12	A	7	LEU	0	-0.056	-0.019	11.681	0.012	0.012	0.000	0.000	0.000	0.000
13	A	8	LYS	1	0.828	0.918	15.591	0.541	0.541	0.000	0.000	0.000	0.000
14	A	9	GLN	0	-0.037	0.009	18.923	0.033	0.033	0.000	0.000	0.000	0.000
15	A	10	TYR	0	-0.035	-0.010	18.348	0.055	0.055	0.000	0.000	0.000	0.000
16	A	30	ILE	0	-0.053	-0.032	17.148	0.016	0.016	0.000	0.000	0.000	0.000
17	A	31	ASP	-1	-0.823	-0.873	17.559	-0.380	-0.380	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.848	-0.927	12.595	-0.757	-0.757	0.000	0.000	0.000	0.000
19	A	33	ASP	-1	-0.780	-0.900	9.123	-1.649	-1.649	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.023	0.026	9.544	-0.267	-0.267	0.000	0.000	0.000	0.000
21	A	35	ASP	-1	-0.926	-0.969	10.840	-0.660	-0.660	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.049	0.029	13.016	0.120	0.120	0.000	0.000	0.000	0.000
23	A	37	PRO	0	-0.036	-0.031	16.060	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.806	0.855	18.333	0.368	0.368	0.000	0.000	0.000	0.000
25	A	39	SER	0	0.036	0.043	13.714	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	40	TRP	0	0.069	0.001	13.854	0.087	0.087	0.000	0.000	0.000	0.000
27	A	41	THR	0	0.021	0.010	13.309	0.028	0.028	0.000	0.000	0.000	0.000
28	A	42	THR	0	-0.018	-0.011	15.550	0.073	0.073	0.000	0.000	0.000	0.000
29	A	43	GLN	0	-0.060	-0.042	18.227	0.080	0.080	0.000	0.000	0.000	0.000
30	A	44	TRP	0	-0.010	0.015	17.590	0.073	0.073	0.000	0.000	0.000	0.000
31	A	45	ILE	0	0.030	0.008	17.396	0.039	0.039	0.000	0.000	0.000	0.000
32	A	46	ARG	1	0.911	0.967	21.129	0.359	0.359	0.000	0.000	0.000	0.000
33	A	47	ALA	0	0.009	0.018	23.661	0.027	0.027	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.045	-0.004	23.903	0.022	0.022	0.000	0.000	0.000	0.000
35	A	49	GLU	-1	-0.876	-0.916	25.235	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.840	-0.893	27.001	-0.184	-0.184	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.784	0.883	28.360	0.220	0.220	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.857	-0.925	27.739	-0.203	-0.203	0.000	0.000	0.000	0.000
39	A	53	GLN	0	-0.101	-0.059	29.846	0.026	0.026	0.000	0.000	0.000	0.000
40	A	54	ALA	0	-0.031	-0.007	32.946	0.012	0.012	0.000	0.000	0.000	0.000
41	A	55	GLY	0	-0.021	-0.007	34.149	0.007	0.007	0.000	0.000	0.000	0.000
42	A	56	ASP	-1	-0.858	-0.921	32.784	-0.194	-0.194	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.022	-0.020	30.837	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	58	LEU	0	0.008	0.024	29.394	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	59	ALA	0	0.050	0.025	28.651	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	60	ALA	0	-0.005	-0.003	26.875	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.013	-0.021	25.010	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	62	THR	0	-0.021	-0.005	23.730	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	63	PHE	0	-0.016	-0.009	22.619	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	64	TYR	0	-0.007	-0.030	20.730	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	65	ASN	0	0.040	0.018	19.144	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	66	MET	0	-0.009	-0.005	18.007	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	67	ALA	0	0.013	0.004	16.744	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	68	ARG	1	0.841	0.916	14.232	0.564	0.564	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.015	0.034	13.289	-0.121	-0.121	0.000	0.000	0.000	0.000
56	A	70	PRO	0	0.017	0.009	10.271	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	71	PHE	0	0.038	-0.031	6.271	0.103	0.103	0.000	0.000	0.000	0.000
58	A	72	VAL	0	-0.007	0.004	10.128	-0.153	-0.153	0.000	0.000	0.000	0.000
59	A	73	ASP	-1	-0.805	-0.891	5.632	-2.679	-2.679	0.000	0.000	0.000	0.000
60	A	74	SER	0	0.050	0.026	6.855	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	75	PRO	0	0.048	0.002	9.513	0.094	0.094	0.000	0.000	0.000	0.000
62	A	76	GLY	0	0.055	0.037	12.758	0.072	0.072	0.000	0.000	0.000	0.000
63	A	77	ARG	1	0.790	0.899	9.261	1.514	1.514	0.000	0.000	0.000	0.000
64	A	78	ALA	0	-0.007	-0.014	13.293	0.071	0.071	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.893	-0.941	14.843	-0.285	-0.285	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.023	0.012	16.478	0.047	0.047	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.030	0.015	16.623	0.036	0.036	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.959	0.980	18.459	0.270	0.270	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.768	0.853	20.938	0.328	0.328	0.000	0.000	0.000	0.000
70	A	84	CYS	0	-0.024	0.003	21.364	0.028	0.028	0.000	0.000	0.000	0.000
71	A	85	VAL	0	0.007	0.014	22.022	0.034	0.034	0.000	0.000	0.000	0.000
72	A	86	ALA	0	-0.038	-0.024	24.502	0.028	0.028	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.017	-0.002	25.977	0.024	0.024	0.000	0.000	0.000	0.000
74	A	88	PHE	0	0.082	0.046	27.204	0.017	0.017	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.811	-0.903	28.583	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	90	ARG	1	0.854	0.932	30.464	0.182	0.182	0.000	0.000	0.000	0.000
77	A	91	TRP	0	0.078	0.027	31.923	0.009	0.009	0.000	0.000	0.000	0.000
78	A	92	ARG	1	0.841	0.940	32.065	0.152	0.152	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.812	0.914	32.644	0.141	0.141	0.000	0.000	0.000	0.000
80	A	94	THR	0	-0.088	-0.062	36.672	0.009	0.009	0.000	0.000	0.000	0.000
81	A	95	VAL	0	0.002	0.007	36.980	0.005	0.005	0.000	0.000	0.000	0.000
82	A	96	PRO	0	-0.018	-0.008	38.870	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.003	-0.007	40.341	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	98	ILE	0	-0.026	-0.003	33.496	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.819	-0.893	35.472	-0.098	-0.098	0.000	0.000	0.000	0.000
86	A	100	ARG	1	0.903	0.961	27.408	0.164	0.164	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.017	-0.002	30.905	0.012	0.012	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.831	-0.930	27.159	-0.156	-0.156	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.013	0.005	27.744	0.015	0.015	0.000	0.000	0.000	0.000
90	A	104	ARG	1	0.944	0.982	23.416	0.039	0.039	0.000	0.000	0.000	0.000
91	A	105	LEU	0	0.023	0.003	24.713	0.015	0.015	0.000	0.000	0.000	0.000
92	A	106	PRO	0	-0.023	-0.017	24.359	0.004	0.004	0.000	0.000	0.000	0.000
93	A	107	GLY	0	0.008	-0.004	20.837	0.016	0.016	0.000	0.000	0.000	0.000
94	A	108	GLY	0	0.038	0.026	19.533	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	109	VAL	0	-0.053	-0.024	21.406	0.012	0.012	0.000	0.000	0.000	0.000
96	A	110	VAL	0	0.040	0.036	22.218	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	111	ARG	1	0.804	0.902	24.000	0.206	0.206	0.000	0.000	0.000	0.000
98	A	112	ALA	0	-0.001	-0.006	25.587	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	113	TRP	0	-0.041	-0.019	26.747	0.024	0.024	0.000	0.000	0.000	0.000
100	A	114	ALA	0	0.016	0.002	30.802	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	115	ALA	0	0.036	0.022	34.284	0.003	0.003	0.000	0.000	0.000	0.000
102	A	116	GLY	0	0.001	0.001	37.649	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	LEU	0	-0.012	0.003	36.811	0.004	0.004	0.000	0.000	0.000	0.000
104	A	118	SER	0	-0.024	-0.027	41.072	0.004	0.004	0.000	0.000	0.000	0.000
105	A	119	THR	0	0.043	0.024	44.619	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	120	THR	0	-0.047	-0.021	46.669	0.002	0.002	0.000	0.000	0.000	0.000
107	A	121	GLU	-1	-0.863	-0.908	47.542	-0.079	-0.079	0.000	0.000	0.000	0.000
108	A	122	ARG	1	0.845	0.921	44.398	0.065	0.065	0.000	0.000	0.000	0.000
109	A	123	ARG	1	0.809	0.902	42.472	0.096	0.096	0.000	0.000	0.000	0.000
110	A	124	PRO	0	0.027	0.029	41.673	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.058	0.031	35.706	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.052	-0.023	34.564	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	127	LEU	0	0.003	0.000	31.122	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	128	MET	0	-0.052	-0.022	28.882	0.001	0.001	0.000	0.000	0.000	0.000
115	A	129	THR	0	-0.003	-0.020	24.708	0.000	0.000	0.000	0.000	0.000	0.000
116	A	130	GLY	0	0.029	0.010	23.578	0.009	0.009	0.000	0.000	0.000	0.000
117	A	131	GLY	0	0.029	0.009	21.088	0.010	0.010	0.000	0.000	0.000	0.000
118	A	132	ILE	0	0.039	0.005	14.670	0.003	0.003	0.000	0.000	0.000	0.000
119	A	133	VAL	0	0.041	0.030	14.310	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.087	-0.035	16.801	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	135	ILE	0	0.006	0.018	18.417	0.009	0.009	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.773	0.868	20.990	0.319	0.319	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.803	-0.935	23.118	-0.292	-0.292	0.000	0.000	0.000	0.000
124	A	138	GLN	0	-0.050	-0.025	23.058	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	139	TRP	0	0.016	-0.012	24.727	0.022	0.022	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.001	0.010	28.189	0.018	0.018	0.000	0.000	0.000	0.000
127	A	141	PRO	0	0.014	0.003	29.101	0.017	0.017	0.000	0.000	0.000	0.000
128	A	142	ILE	0	0.012	0.018	32.147	0.011	0.011	0.000	0.000	0.000	0.000
129	A	143	LEU	0	-0.042	-0.014	31.901	0.010	0.010	0.000	0.000	0.000	0.000
130	A	144	PRO	0	0.045	0.022	35.306	0.010	0.010	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.942	-0.988	37.702	-0.144	-0.144	0.000	0.000	0.000	0.000
132	A	146	LEU	0	0.007	0.005	34.100	0.006	0.006	0.000	0.000	0.000	0.000
133	A	147	ALA	0	0.027	0.018	38.597	0.007	0.007	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.898	0.954	40.751	0.122	0.122	0.000	0.000	0.000	0.000
135	A	149	TYR	0	-0.053	-0.028	40.626	0.003	0.003	0.000	0.000	0.000	0.000
136	A	150	GLY	0	-0.008	0.000	43.557	0.003	0.003	0.000	0.000	0.000	0.000
137	A	151	PHE	0	-0.013	-0.001	39.127	0.002	0.002	0.000	0.000	0.000	0.000
138	A	152	ALA	0	0.007	0.001	38.933	0.000	0.000	0.000	0.000	0.000	0.000
139	A	153	ALA	0	-0.008	0.009	35.248	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	154	VAL	0	0.038	0.004	30.642	0.001	0.001	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.018	0.004	27.367	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	156	THR	0	0.006	-0.020	25.379	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	GLU	-1	-0.770	-0.893	20.813	-0.370	-0.370	0.000	0.000	0.000	0.000
144	A	158	MET	0	0.002	0.011	18.737	0.026	0.026	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.024	-0.011	17.945	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.083	0.048	14.708	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	161	VAL	0	-0.062	-0.016	14.456	-0.101	-0.101	0.000	0.000	0.000	0.000
148	A	162	GLY	0	0.003	-0.010	16.498	0.065	0.065	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.848	-0.927	17.472	-0.269	-0.269	0.000	0.000	0.000	0.000
150	A	164	ASN	0	-0.073	-0.027	19.452	0.056	0.056	0.000	0.000	0.000	0.000
151	A	165	GLU	-1	-0.877	-0.962	17.635	-0.230	-0.230	0.000	0.000	0.000	0.000
152	A	166	LEU	0	-0.087	-0.023	17.244	0.011	0.011	0.000	0.000	0.000	0.000
153	A	167	ARG	1	0.890	0.953	13.659	0.123	0.123	0.000	0.000	0.000	0.000
154	A	168	TYR	0	0.000	-0.010	15.700	0.036	0.036	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.801	-0.928	16.281	-0.198	-0.198	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.026	-0.021	18.396	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.877	-0.925	21.594	-0.081	-0.081	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.033	-0.029	20.655	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	173	ALA	0	-0.003	0.002	23.008	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	174	ALA	0	0.022	0.017	26.358	0.007	0.007	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.025	-0.008	23.673	0.008	0.008	0.000	0.000	0.000	0.000
162	A	176	PHE	0	-0.002	-0.009	27.084	0.005	0.005	0.000	0.000	0.000	0.000
163	A	177	GLY	0	0.045	0.016	30.007	0.006	0.006	0.000	0.000	0.000	0.000
164	A	178	VAL	0	0.044	0.022	28.526	0.007	0.007	0.000	0.000	0.000	0.000
165	A	179	LEU	0	-0.036	-0.011	27.967	0.003	0.003	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.012	-0.013	31.555	0.005	0.005	0.000	0.000	0.000	0.000
167	A	181	ASP	-1	-0.866	-0.924	33.980	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.038	-0.010	33.014	0.006	0.006	0.000	0.000	0.000	0.000
169	A	183	VAL	0	-0.037	-0.020	34.995	0.002	0.002	0.000	0.000	0.000	0.000
170	A	184	ALA	0	0.016	0.013	37.523	0.002	0.002	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.921	-0.973	40.157	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	186	ARG	1	0.717	0.839	38.311	0.093	0.093	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.072	0.031	39.964	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	188	ASP	-1	-0.871	-0.919	42.067	-0.071	-0.071	0.000	0.000	0.000	0.000
175	A	189	THR	0	0.016	0.003	38.305	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	190	SER	0	-0.081	-0.050	39.898	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	191	ARG	1	0.843	0.923	41.741	0.085	0.085	0.000	0.000	0.000	0.000
178	A	192	ALA	0	0.049	0.037	36.129	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	193	TYR	0	0.011	0.004	36.663	0.004	0.004	0.000	0.000	0.000	0.000
180	A	194	ALA	0	0.050	0.039	30.960	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	195	MET	0	-0.023	-0.015	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	196	ALA	0	0.034	0.019	27.512	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	197	LEU	0	0.009	0.004	26.035	0.003	0.003	0.000	0.000	0.000	0.000
184	A	198	SER	0	0.043	0.033	22.073	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	199	PHE	0	0.052	-0.002	18.598	0.022	0.022	0.000	0.000	0.000	0.000
186	A	200	SER	0	0.039	0.048	22.211	0.028	0.028	0.000	0.000	0.000	0.000
187	A	201	GLY	0	0.024	0.004	24.191	0.023	0.023	0.000	0.000	0.000	0.000
188	A	202	HIS	0	-0.059	-0.024	23.561	0.008	0.008	0.000	0.000	0.000	0.000
189	A	203	LEU	0	0.005	-0.001	22.025	0.018	0.018	0.000	0.000	0.000	0.000
190	A	204	ALA	0	0.023	0.008	25.997	0.020	0.020	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.036	-0.030	29.273	0.016	0.016	0.000	0.000	0.000	0.000
192	A	206	ARG	1	0.850	0.936	26.099	0.155	0.155	0.000	0.000	0.000	0.000
193	A	207	ALA	0	-0.001	-0.008	29.568	0.012	0.012	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.001	0.001	31.079	0.011	0.011	0.000	0.000	0.000	0.000
195	A	209	PRO	0	-0.066	-0.026	33.370	0.009	0.009	0.000	0.000	0.000	0.000
196	A	210	SER	0	-0.066	-0.031	33.373	0.007	0.007	0.000	0.000	0.000	0.000
197	A	211	GLU	-1	-0.792	-0.875	33.934	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	212	PRO	0	-0.009	-0.011	36.157	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.830	0.896	35.273	0.089	0.089	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.056	-0.019	32.403	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	215	ARG	1	0.908	0.942	37.003	0.089	0.089	0.000	0.000	0.000	0.000
202	A	216	GLY	0	0.023	0.003	37.598	0.004	0.004	0.000	0.000	0.000	0.000
203	A	217	ILE	0	-0.042	-0.008	31.816	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	218	VAL	0	0.006	-0.004	33.309	0.006	0.006	0.000	0.000	0.000	0.000
205	A	219	THR	0	-0.003	-0.024	28.081	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	220	ALA	0	-0.019	-0.019	28.474	0.012	0.012	0.000	0.000	0.000	0.000
207	A	221	GLY	0	0.061	0.038	26.358	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.044	0.005	24.974	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	223	PRO	0	0.036	0.043	21.729	0.019	0.019	0.000	0.000	0.000	0.000
210	A	224	VAL	0	-0.039	-0.032	24.740	0.012	0.012	0.000	0.000	0.000	0.000
211	A	225	ALA	0	-0.023	-0.027	26.541	0.006	0.006	0.000	0.000	0.000	0.000
212	A	226	ALA	0	0.055	0.017	25.324	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	227	PHE	0	0.015	0.009	17.577	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	228	PHE	0	-0.027	-0.004	20.135	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	229	THR	0	-0.077	-0.041	21.301	0.011	0.011	0.000	0.000	0.000	0.000
216	A	230	ASP	-1	-0.887	-0.936	23.584	-0.149	-0.149	0.000	0.000	0.000	0.000
217	A	231	LYS	1	0.913	0.942	17.938	0.152	0.152	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-0.922	-0.950	20.837	-0.151	-0.151	0.000	0.000	0.000	0.000
219	A	233	TRP	0	-0.038	-0.037	21.665	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	234	GLN	0	-0.044	-0.054	17.760	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	235	ALA	0	-0.048	-0.009	17.526	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.025	-0.013	18.151	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	237	VAL	0	-0.031	0.004	15.892	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.018	0.012	15.762	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	239	ARG	1	0.904	0.932	5.564	1.383	1.383	0.000	0.000	0.000	0.000
226	A	240	VAL	0	0.032	0.020	10.597	-0.155	-0.155	0.000	0.000	0.000	0.000
227	A	241	THR	0	-0.013	-0.005	11.558	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	242	VAL	0	0.026	0.014	10.177	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	243	ASP	-1	-0.813	-0.900	6.872	-1.858	-1.858	0.000	0.000	0.000	0.000
230	A	244	THR	0	-0.017	-0.011	8.190	-0.220	-0.220	0.000	0.000	0.000	0.000
231	A	245	LEU	0	0.003	0.010	10.584	0.048	0.048	0.000	0.000	0.000	0.000
232	A	246	ALA	0	-0.002	0.027	7.731	0.096	0.096	0.000	0.000	0.000	0.000
233	A	247	ARG	1	0.937	0.987	4.846	2.492	2.492	0.000	0.000	0.000	0.000
234	A	248	LEU	0	-0.050	-0.032	8.665	0.203	0.203	0.000	0.000	0.000	0.000
235	A	249	THR	0	-0.035	-0.025	12.023	0.117	0.117	0.000	0.000	0.000	0.000
236	A	250	GLN	0	-0.094	-0.041	9.035	0.151	0.151	0.000	0.000	0.000	0.000
237	A	251	THR	0	-0.020	-0.017	8.419	0.172	0.172	0.000	0.000	0.000	0.000
238	A	252	THR	0	-0.020	-0.014	4.908	-0.333	-0.333	0.000	0.000	0.000	0.000
239	A	253	PRO	0	0.083	0.017	5.615	0.214	0.214	0.000	0.000	0.000	0.000
240	A	254	ALA	0	-0.014	-0.001	8.226	0.085	0.085	0.000	0.000	0.000	0.000
241	A	255	THR	0	0.008	-0.002	9.089	0.050	0.050	0.000	0.000	0.000	0.000
242	A	256	VAL	0	0.000	0.025	10.661	0.067	0.067	0.000	0.000	0.000	0.000
243	A	257	PHE	0	0.075	0.009	12.273	0.048	0.048	0.000	0.000	0.000	0.000
244	A	258	ASP	-1	-0.913	-0.950	15.102	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	259	HIS	0	-0.065	-0.032	13.698	0.063	0.063	0.000	0.000	0.000	0.000
246	A	260	VAL	0	-0.002	0.015	15.841	0.022	0.022	0.000	0.000	0.000	0.000
247	A	261	ARG	1	0.928	0.974	18.315	0.090	0.090	0.000	0.000	0.000	0.000
248	A	262	ASN	0	-0.074	-0.054	20.852	0.007	0.007	0.000	0.000	0.000	0.000
249	A	263	TRP	0	0.015	0.012	17.378	0.001	0.001	0.000	0.000	0.000	0.000
250	A	264	ALA	0	-0.004	0.016	23.400	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	265	LEU	0	-0.023	-0.005	25.859	0.014	0.014	0.000	0.000	0.000	0.000
252	A	266	THR	0	0.017	0.003	29.159	0.003	0.003	0.000	0.000	0.000	0.000
253	A	267	PRO	0	0.007	-0.004	32.031	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	268	GLN	0	0.013	-0.012	35.624	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	269	ASP	-1	-0.773	-0.876	30.817	-0.102	-0.102	0.000	0.000	0.000	0.000
256	A	270	LEU	0	-0.035	-0.015	31.731	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	271	ALA	0	-0.009	0.004	35.381	0.002	0.002	0.000	0.000	0.000	0.000
258	A	272	GLY	0	-0.002	-0.015	37.406	0.005	0.005	0.000	0.000	0.000	0.000
259	A	273	VAL	0	0.017	0.019	34.369	0.001	0.001	0.000	0.000	0.000	0.000
260	A	274	ARG	1	0.805	0.888	37.462	0.073	0.073	0.000	0.000	0.000	0.000
261	A	275	ILE	0	-0.031	-0.002	35.758	0.005	0.005	0.000	0.000	0.000	0.000
262	A	276	PRO	0	0.039	0.026	39.328	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	277	VAL	0	-0.006	0.003	34.218	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	278	ALA	0	-0.025	-0.002	35.804	0.004	0.004	0.000	0.000	0.000	0.000
265	A	279	TYR	0	-0.036	-0.046	28.100	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	280	VAL	0	0.007	-0.001	31.575	0.010	0.010	0.000	0.000	0.000	0.000
267	A	281	ALA	0	-0.003	-0.007	30.677	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	282	SER	0	-0.040	-0.059	28.037	0.006	0.006	0.000	0.000	0.000	0.000
269	A	283	GLY	0	-0.010	-0.027	29.685	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.852	0.929	29.267	0.214	0.214	0.000	0.000	0.000	0.000
271	A	285	ASP	-1	-0.792	-0.892	24.324	-0.324	-0.324	0.000	0.000	0.000	0.000
272	A	286	GLU	-1	-0.854	-0.943	21.504	-0.292	-0.292	0.000	0.000	0.000	0.000
273	A	287	ILE	0	-0.064	-0.020	18.596	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	288	ILE	0	-0.061	-0.025	21.530	0.006	0.006	0.000	0.000	0.000	0.000
275	A	289	PRO	0	0.060	0.048	23.782	0.013	0.013	0.000	0.000	0.000	0.000
276	A	290	PRO	0	0.043	0.011	26.596	0.008	0.008	0.000	0.000	0.000	0.000
277	A	291	ALA	0	-0.005	-0.020	29.553	0.010	0.010	0.000	0.000	0.000	0.000
278	A	292	ASP	-1	-0.700	-0.845	26.093	-0.193	-0.193	0.000	0.000	0.000	0.000
279	A	293	PRO	0	0.016	-0.011	29.251	0.011	0.011	0.000	0.000	0.000	0.000
280	A	294	ALA	0	-0.053	-0.011	32.165	0.010	0.010	0.000	0.000	0.000	0.000
281	A	295	MET	0	0.035	0.033	31.925	0.008	0.008	0.000	0.000	0.000	0.000
282	A	296	LEU	0	-0.002	-0.005	30.992	0.007	0.007	0.000	0.000	0.000	0.000
283	A	297	ARG	1	0.943	0.972	34.748	0.144	0.144	0.000	0.000	0.000	0.000
284	A	298	THR	0	-0.080	-0.037	37.187	0.008	0.008	0.000	0.000	0.000	0.000
285	A	299	HIS	0	-0.018	-0.021	36.548	0.003	0.003	0.000	0.000	0.000	0.000
286	A	300	VAL	0	-0.047	-0.005	35.314	0.004	0.004	0.000	0.000	0.000	0.000
287	A	301	ARG	1	0.871	0.951	38.423	0.076	0.076	0.000	0.000	0.000	0.000
288	A	302	ASP	-1	-0.831	-0.912	41.064	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	303	PHE	0	0.030	0.002	34.479	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	304	ARG	1	0.776	0.865	38.623	0.112	0.112	0.000	0.000	0.000	0.000
291	A	305	THR	0	-0.044	-0.047	35.463	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	306	ILE	0	0.013	0.023	36.022	0.008	0.008	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.021	-0.020	34.024	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	308	HIS	0	0.024	0.017	32.766	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	309	ASP	-1	-0.866	-0.933	33.041	-0.176	-0.176	0.000	0.000	0.000	0.000
296	A	310	ASP	-1	-0.800	-0.910	29.715	-0.239	-0.239	0.000	0.000	0.000	0.000
297	A	311	VAL	0	0.008	0.010	25.473	0.005	0.005	0.000	0.000	0.000	0.000
298	A	312	HIS	0	-0.039	-0.030	21.438	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	313	GLY	0	0.011	0.003	24.674	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	314	SER	0	-0.034	0.028	25.848	0.007	0.007	0.000	0.000	0.000	0.000
301	A	315	PRO	0	-0.004	0.019	25.715	0.012	0.012	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.019	0.008	28.484	0.006	0.006	0.000	0.000	0.000	0.000
303	A	317	HIS	0	-0.068	-0.039	31.711	0.025	0.025	0.000	0.000	0.000	0.000
304	A	318	PHE	0	0.053	0.027	29.926	0.006	0.006	0.000	0.000	0.000	0.000
305	A	319	PRO	0	0.018	-0.002	32.561	0.005	0.005	0.000	0.000	0.000	0.000
306	A	320	HIS	0	0.056	0.021	36.223	0.008	0.008	0.000	0.000	0.000	0.000
307	A	321	THR	0	0.048	0.034	31.398	0.011	0.011	0.000	0.000	0.000	0.000
308	A	322	ARG	1	0.897	0.957	32.096	0.191	0.191	0.000	0.000	0.000	0.000
309	A	323	LEU	0	0.038	0.013	34.979	0.005	0.005	0.000	0.000	0.000	0.000
310	A	324	TRP	0	0.030	0.014	35.882	0.004	0.004	0.000	0.000	0.000	0.000
311	A	325	THR	0	-0.019	-0.028	33.113	0.005	0.005	0.000	0.000	0.000	0.000
312	A	326	LEU	0	-0.020	-0.005	36.451	0.004	0.004	0.000	0.000	0.000	0.000
313	A	327	ALA	0	0.055	0.028	38.486	0.006	0.006	0.000	0.000	0.000	0.000
314	A	328	GLN	0	0.031	0.031	38.356	0.008	0.008	0.000	0.000	0.000	0.000
315	A	329	VAL	0	0.010	0.009	37.483	0.005	0.005	0.000	0.000	0.000	0.000
316	A	330	LEU	0	-0.017	-0.014	39.545	0.007	0.007	0.000	0.000	0.000	0.000
317	A	331	GLU	-1	-0.940	-0.946	42.903	-0.092	-0.092	0.000	0.000	0.000	0.000
318	A	332	MET	0	0.019	0.018	37.766	0.004	0.004	0.000	0.000	0.000	0.000
319	A	333	SER	0	-0.085	-0.040	41.782	0.004	0.004	0.000	0.000	0.000	0.000
320	A	334	GLY	0	-0.042	-0.019	43.695	0.004	0.004	0.000	0.000	0.000	0.000
321	A	335	ALA	0	-0.005	0.004	44.829	0.003	0.003	0.000	0.000	0.000	0.000
322	A	336	ASP	-1	-0.764	-0.893	46.910	-0.074	-0.074	0.000	0.000	0.000	0.000
323	A	337	PRO	0	0.027	0.001	49.174	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	338	ARG	1	0.851	0.927	51.068	0.074	0.074	0.000	0.000	0.000	0.000
325	A	339	HIS	0	-0.001	-0.002	46.156	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	340	ARG	1	0.950	0.977	46.400	0.088	0.088	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.041	0.026	47.376	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	342	ALA	0	-0.017	-0.005	47.800	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	VAL	0	-0.038	-0.025	42.217	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.913	-0.959	44.643	-0.104	-0.104	0.000	0.000	0.000	0.000
331	A	345	GLY	0	-0.062	-0.021	46.739	0.000	0.000	0.000	0.000	0.000	0.000
332	A	346	ALA	0	-0.046	-0.018	43.692	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LEU	0	-0.065	-0.028	40.741	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PHE)