FMO DATABASE

FMODB ID: M35NZ

Calculation Name: 4HYG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HYG

Chain ID: A

ChEMBL ID:

UniProt ID: A3CWV0

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2749847.103027
FMO2-HF: Nuclear repulsion	2659398.226281
FMO2-HF: Total energy	-90448.876746
FMO2-MP2: Total energy	-90713.145476

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:ARG)

Summations of interaction energy for fragment #1(A:4:ARG)

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.
-2.769	0.93099999999999	2.767	-2.469	-3.998	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.934 / q_NPA : 0.941

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	6	TRP	0	-0.020	-0.010	2.456	-0.878	2.822	2.767	-2.469	-3.998	0.004
4	A	7	LEU	0	0.024	-0.007	4.875	2.201	2.201	0.000	0.000	0.000	0.000
5	A	8	PRO	0	-0.007	0.009	5.493	2.738	2.738	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.007	-0.001	8.367	-0.424	-0.424	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.083	0.055	7.425	0.036	0.036	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.006	-0.013	11.036	1.090	1.090	0.000	0.000	0.000	0.000
9	A	12	MET	0	0.048	0.025	13.827	0.992	0.992	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.042	0.016	12.652	0.726	0.726	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.058	-0.002	13.447	0.597	0.597	0.000	0.000	0.000	0.000
12	A	15	MET	0	0.024	0.003	15.945	0.916	0.916	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.001	0.007	18.540	0.616	0.616	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.007	0.003	16.391	0.542	0.542	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.022	-0.022	18.299	0.586	0.586	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.012	0.018	21.507	0.512	0.512	0.000	0.000	0.000	0.000
17	A	20	GLN	0	0.022	-0.005	21.920	0.261	0.261	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.002	-0.005	22.073	0.436	0.436	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.026	-0.027	24.955	0.431	0.431	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.008	0.018	27.456	0.394	0.394	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.021	0.004	28.343	0.347	0.347	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.052	-0.025	28.574	0.359	0.359	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.030	-0.001	31.218	0.295	0.295	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.009	-0.004	32.953	0.247	0.247	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.066	-0.022	34.870	0.282	0.282	0.000	0.000	0.000	0.000
26	A	29	PRO	0	-0.001	0.003	35.468	0.201	0.201	0.000	0.000	0.000	0.000
27	A	30	MET	0	-0.029	-0.018	36.143	0.215	0.215	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.028	0.017	38.775	0.235	0.235	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.069	-0.007	41.764	0.183	0.183	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.020	-0.021	43.404	0.152	0.152	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.053	-0.029	44.595	0.059	0.059	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.013	-0.007	39.965	-0.172	-0.172	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.095	-0.050	41.080	0.104	0.104	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.059	-0.052	42.341	0.084	0.084	0.000	0.000	0.000	0.000
35	A	38	PHE	0	-0.044	0.038	42.666	-0.131	-0.131	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.724	-0.872	45.311	-6.148	-6.148	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.005	-0.035	44.987	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	41	PRO	0	-0.040	0.010	45.878	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.078	0.028	43.051	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.048	-0.015	44.236	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.087	0.020	42.600	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.012	-0.011	43.908	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.028	0.001	42.250	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.021	0.005	39.507	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.002	0.006	41.003	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.001	0.006	43.694	0.015	0.015	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.002	0.013	35.552	0.014	0.014	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.038	0.004	38.741	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.017	0.009	40.880	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	53	MET	0	0.013	-0.003	43.015	0.105	0.105	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.006	0.012	35.984	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.003	-0.013	40.434	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.005	0.011	42.428	0.067	0.067	0.000	0.000	0.000	0.000
54	A	57	PHE	0	0.009	0.011	36.734	0.051	0.051	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.036	-0.023	38.229	0.013	0.013	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.016	0.015	40.925	0.050	0.050	0.000	0.000	0.000	0.000
57	A	60	VAL	0	0.003	-0.003	44.359	0.104	0.104	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.029	0.015	37.355	0.066	0.066	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.012	-0.012	39.518	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.012	-0.003	42.905	0.075	0.075	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.014	0.024	41.949	0.113	0.113	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.003	-0.018	38.793	0.051	0.051	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.938	0.977	43.046	6.191	6.191	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.092	-0.074	45.632	0.184	0.184	0.000	0.000	0.000	0.000
65	A	68	GLY	0	-0.019	0.038	45.019	0.087	0.087	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.036	-0.013	46.021	0.091	0.091	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.983	0.960	39.924	6.910	6.910	0.000	0.000	0.000	0.000
68	A	71	ARG	1	1.009	0.982	41.591	6.258	6.258	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.005	0.023	42.966	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.038	0.045	39.767	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.017	0.000	38.940	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.010	0.029	39.751	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.025	0.019	41.880	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.030	-0.002	36.374	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.056	0.044	37.975	-0.141	-0.141	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.055	-0.036	39.053	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.023	0.004	39.345	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.026	0.015	33.274	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.000	0.008	37.087	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	83	MET	0	0.006	0.003	39.019	0.063	0.063	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.033	-0.023	36.176	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.051	0.006	30.951	-0.156	-0.156	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.056	-0.007	36.234	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.013	-0.010	38.719	0.065	0.065	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.006	0.014	32.424	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.002	-0.015	32.161	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.047	0.022	36.877	0.050	0.050	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.019	0.009	37.309	0.092	0.092	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.023	-0.005	32.663	0.014	0.014	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.042	-0.039	37.012	0.083	0.083	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.003	-0.005	39.778	0.136	0.136	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.017	0.024	37.559	0.133	0.133	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.068	-0.026	38.009	0.042	0.042	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.040	-0.022	40.037	0.105	0.105	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.073	0.056	42.875	0.173	0.173	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.005	-0.018	44.878	0.012	0.012	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.058	-0.017	45.823	0.107	0.107	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.038	0.000	46.901	-0.114	-0.114	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.004	-0.001	45.382	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.041	0.038	42.720	-0.145	-0.145	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.060	0.039	42.469	-0.139	-0.139	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.012	0.011	43.305	-0.119	-0.119	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.029	0.019	41.328	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.068	-0.041	38.831	-0.161	-0.161	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.006	-0.003	39.438	-0.117	-0.117	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.012	-0.006	39.591	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.040	0.026	36.802	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.040	0.010	36.025	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.041	-0.014	37.047	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.024	-0.003	35.667	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.023	0.006	31.363	-0.125	-0.125	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.020	-0.020	33.024	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.012	-0.010	35.069	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.010	0.008	29.017	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.004	0.003	29.735	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.097	-0.087	31.716	-0.073	-0.073	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.095	-0.037	33.778	0.139	0.139	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.079	-0.037	30.632	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	122	PRO	0	0.010	0.026	27.428	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.780	-0.883	23.672	-10.110	-10.110	0.000	0.000	0.000	0.000
121	A	124	TRP	0	-0.125	-0.085	22.999	-0.337	-0.337	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.061	0.028	19.285	-0.436	-0.436	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.025	-0.008	20.895	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.017	-0.003	24.144	0.176	0.176	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.850	-0.924	19.660	-12.634	-12.634	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.015	-0.004	21.346	0.078	0.078	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.013	-0.008	23.316	0.221	0.221	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.023	0.017	25.637	0.251	0.251	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.002	0.017	21.355	0.102	0.102	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.054	-0.011	24.763	0.173	0.173	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.037	0.007	27.907	0.168	0.168	0.000	0.000	0.000	0.000
132	A	135	SER	0	-0.032	-0.044	26.349	0.097	0.097	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.035	0.012	26.973	0.141	0.141	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.043	0.015	28.785	0.209	0.209	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.016	0.000	32.158	0.202	0.202	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.004	-0.001	29.357	0.187	0.187	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.014	-0.029	31.464	0.185	0.185	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.018	0.007	33.374	0.173	0.173	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.042	-0.040	35.212	0.161	0.161	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.005	-0.003	34.090	0.068	0.068	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.009	-0.001	35.031	0.059	0.059	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.031	-0.019	37.787	0.276	0.276	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.004	0.021	38.643	-0.121	-0.121	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.814	-0.916	38.553	-7.796	-7.796	0.000	0.000	0.000	0.000
145	A	148	PRO	0	0.064	0.013	35.183	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.024	0.009	36.878	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	150	PRO	0	0.019	-0.001	38.750	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.041	0.038	33.353	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.029	-0.017	32.919	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.004	-0.003	35.134	-0.108	-0.108	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.015	0.009	34.984	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.008	-0.006	29.630	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.006	0.002	32.725	-0.183	-0.183	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.005	-0.011	34.030	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.018	-0.005	32.777	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.012	-0.002	30.372	-0.112	-0.112	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.009	0.000	31.738	-0.126	-0.126	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.026	-0.010	34.127	0.076	0.076	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.811	-0.910	28.499	-10.440	-10.440	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.042	0.010	30.453	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.035	-0.012	31.379	0.063	0.063	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.006	-0.004	32.728	0.144	0.144	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.024	-0.013	27.553	0.008	0.008	0.000	0.000	0.000	0.000
164	A	167	TYR	0	0.017	0.011	30.881	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.942	0.975	32.590	8.340	8.340	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.014	-0.033	32.219	0.035	0.035	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.924	0.975	25.781	11.118	11.118	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.013	0.017	31.823	0.068	0.068	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.058	-0.035	34.879	0.166	0.166	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.022	0.002	30.766	0.095	0.095	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.024	-0.022	32.301	0.072	0.072	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.011	0.001	34.737	0.169	0.169	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.064	-0.023	37.391	0.193	0.193	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.957	-0.975	34.042	-9.015	-9.015	0.000	0.000	0.000	0.000
175	A	178	GLY	0	-0.014	-0.030	38.567	0.165	0.165	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.038	0.018	37.754	0.229	0.229	0.000	0.000	0.000	0.000
177	A	212	GLY	0	0.043	0.004	29.359	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	213	ALA	0	0.017	0.002	26.124	0.074	0.074	0.000	0.000	0.000	0.000
179	A	214	PHE	0	0.008	0.010	22.826	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	215	VAL	0	0.029	0.007	26.603	-0.080	-0.080	0.000	0.000	0.000	0.000
181	A	216	MET	0	-0.004	-0.009	28.041	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	217	GLY	0	0.062	0.044	24.712	-0.112	-0.112	0.000	0.000	0.000	0.000
183	A	218	MET	0	-0.001	0.015	24.763	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	219	GLY	0	0.032	0.007	25.725	0.098	0.098	0.000	0.000	0.000	0.000
185	A	220	ASP	-1	-0.980	-1.004	23.805	-11.742	-11.742	0.000	0.000	0.000	0.000
186	A	221	LEU	0	-0.026	-0.003	21.526	-0.196	-0.196	0.000	0.000	0.000	0.000
187	A	222	ILE	0	-0.051	-0.007	24.334	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	223	MET	0	-0.055	-0.005	27.641	0.135	0.135	0.000	0.000	0.000	0.000
189	A	224	PRO	0	0.036	0.018	24.226	0.261	0.261	0.000	0.000	0.000	0.000
190	A	225	SER	0	-0.045	-0.043	25.713	0.116	0.116	0.000	0.000	0.000	0.000
191	A	226	ILE	0	0.032	0.029	27.345	0.167	0.167	0.000	0.000	0.000	0.000
192	A	227	LEU	0	-0.022	-0.010	29.086	0.240	0.240	0.000	0.000	0.000	0.000
193	A	228	VAL	0	-0.020	-0.020	25.792	0.007	0.007	0.000	0.000	0.000	0.000
194	A	229	VAL	0	-0.010	0.012	29.242	0.105	0.105	0.000	0.000	0.000	0.000
195	A	230	SER	0	0.052	0.049	31.968	0.130	0.130	0.000	0.000	0.000	0.000
196	A	231	SER	0	-0.159	-0.108	31.401	-0.100	-0.100	0.000	0.000	0.000	0.000
197	A	232	HIS	0	0.004	0.006	31.637	-0.106	-0.106	0.000	0.000	0.000	0.000
198	A	233	VAL	0	-0.049	-0.030	33.622	0.116	0.116	0.000	0.000	0.000	0.000
199	A	234	PHE	0	-0.065	0.001	35.896	0.132	0.132	0.000	0.000	0.000	0.000
200	A	244	LEU	0	-0.004	-0.024	27.100	-0.128	-0.128	0.000	0.000	0.000	0.000
201	A	245	SER	0	-0.008	0.004	27.642	0.185	0.185	0.000	0.000	0.000	0.000
202	A	246	ALA	0	0.056	0.021	29.458	0.039	0.039	0.000	0.000	0.000	0.000
203	A	247	PRO	0	-0.010	0.021	28.687	-0.350	-0.350	0.000	0.000	0.000	0.000
204	A	248	THR	0	0.061	0.014	28.514	-0.106	-0.106	0.000	0.000	0.000	0.000
205	A	249	LEU	0	0.047	0.014	23.930	-0.281	-0.281	0.000	0.000	0.000	0.000
206	A	250	GLY	0	0.010	0.013	23.895	-0.410	-0.410	0.000	0.000	0.000	0.000
207	A	251	ALA	0	0.035	0.022	24.063	-0.359	-0.359	0.000	0.000	0.000	0.000
208	A	252	MET	0	0.001	0.009	22.226	-0.288	-0.288	0.000	0.000	0.000	0.000
209	A	253	VAL	0	-0.003	-0.009	19.026	-0.524	-0.524	0.000	0.000	0.000	0.000
210	A	254	GLY	0	0.030	0.018	19.493	-0.612	-0.612	0.000	0.000	0.000	0.000
211	A	255	SER	0	0.027	0.010	21.293	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	256	LEU	0	-0.034	-0.019	16.382	-0.353	-0.353	0.000	0.000	0.000	0.000
213	A	257	VAL	0	-0.026	-0.014	16.279	-0.827	-0.827	0.000	0.000	0.000	0.000
214	A	258	GLY	0	0.030	0.018	17.770	-0.369	-0.369	0.000	0.000	0.000	0.000
215	A	259	LEU	0	-0.012	-0.017	15.703	-0.198	-0.198	0.000	0.000	0.000	0.000
216	A	260	ALA	0	-0.014	0.001	13.771	-0.545	-0.545	0.000	0.000	0.000	0.000
217	A	261	VAL	0	0.007	-0.006	15.177	-0.531	-0.531	0.000	0.000	0.000	0.000
218	A	262	LEU	0	-0.032	0.001	17.585	0.023	0.023	0.000	0.000	0.000	0.000
219	A	263	LEU	0	0.037	-0.002	13.916	0.092	0.092	0.000	0.000	0.000	0.000
220	A	264	TYR	0	-0.001	0.016	12.592	-0.336	-0.336	0.000	0.000	0.000	0.000
221	A	265	PHE	0	0.011	-0.027	14.512	0.103	0.103	0.000	0.000	0.000	0.000
222	A	266	VAL	0	-0.031	0.003	17.040	0.424	0.424	0.000	0.000	0.000	0.000
223	A	267	ASN	0	-0.084	-0.035	12.555	0.390	0.390	0.000	0.000	0.000	0.000
224	A	268	LYS	1	0.841	0.947	14.176	13.622	13.622	0.000	0.000	0.000	0.000
225	A	269	GLY	0	0.008	0.015	16.701	0.640	0.640	0.000	0.000	0.000	0.000
226	A	270	ASN	0	-0.025	-0.031	20.021	0.340	0.340	0.000	0.000	0.000	0.000
227	A	271	PRO	0	0.063	0.029	21.762	0.018	0.018	0.000	0.000	0.000	0.000
228	A	272	GLN	0	-0.016	-0.032	22.127	-0.111	-0.111	0.000	0.000	0.000	0.000
229	A	273	ALA	0	-0.047	-0.021	24.357	-0.089	-0.089	0.000	0.000	0.000	0.000
230	A	274	GLY	0	0.126	0.064	23.545	0.138	0.138	0.000	0.000	0.000	0.000
231	A	275	LEU	0	0.025	0.014	24.312	-0.278	-0.278	0.000	0.000	0.000	0.000
232	A	276	PRO	0	-0.017	-0.019	26.233	-0.177	-0.177	0.000	0.000	0.000	0.000
233	A	277	PRO	0	-0.024	-0.006	21.747	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	278	LEU	0	0.030	0.033	20.757	-0.257	-0.257	0.000	0.000	0.000	0.000
235	A	279	ASN	0	0.049	0.017	23.524	-0.145	-0.145	0.000	0.000	0.000	0.000
236	A	280	GLY	0	-0.005	0.004	26.841	0.128	0.128	0.000	0.000	0.000	0.000
237	A	281	GLY	0	0.025	0.011	23.066	0.041	0.041	0.000	0.000	0.000	0.000
238	A	282	ALA	0	0.011	0.002	24.069	-0.096	-0.096	0.000	0.000	0.000	0.000
239	A	283	ILE	0	-0.007	-0.014	25.400	0.200	0.200	0.000	0.000	0.000	0.000
240	A	284	LEU	0	0.003	0.007	24.735	0.172	0.172	0.000	0.000	0.000	0.000
241	A	285	GLY	0	-0.006	-0.003	24.799	0.071	0.071	0.000	0.000	0.000	0.000
242	A	286	PHE	0	-0.014	-0.024	25.571	0.156	0.156	0.000	0.000	0.000	0.000
243	A	287	LEU	0	-0.008	-0.002	28.798	0.253	0.253	0.000	0.000	0.000	0.000
244	A	288	VAL	0	-0.008	0.002	25.398	0.150	0.150	0.000	0.000	0.000	0.000
245	A	289	GLY	0	-0.047	-0.021	28.711	0.035	0.035	0.000	0.000	0.000	0.000
246	A	290	ALA	0	-0.013	-0.004	29.675	0.275	0.275	0.000	0.000	0.000	0.000
247	A	291	ALA	0	-0.062	-0.028	30.692	0.212	0.212	0.000	0.000	0.000	0.000
248	A	292	LEU	0	-0.017	-0.002	27.166	-0.122	-0.122	0.000	0.000	0.000	0.000
249	A	293	ALA	0	-0.035	-0.004	31.763	0.190	0.190	0.000	0.000	0.000	0.000

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