FMO DATABASE

FMODB ID: 7G96K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2745479.638563
FMO2-HF: Nuclear repulsion	2655028.120895
FMO2-HF: Total energy	-90451.517668
FMO2-MP2: Total energy	-90715.093217

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.
0.12100000000001	3.7	1.591	-2.091	-3.079	0.005

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 : 0.953 / q_NPA : 0.950

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	-0.018	-0.014	2.593	0.097	3.676	1.591	-2.091	-3.079	0.005
4	A	7	LEU	0	0.006	0.001	5.239	3.003	3.003	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.010	0.007	6.047	2.588	2.588	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.053	0.033	8.778	-0.656	-0.656	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.006	-0.004	7.405	1.415	1.415	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.019	0.009	11.207	1.000	1.000	0.000	0.000	0.000	0.000
9	A	12	MET	0	0.035	0.021	14.123	1.030	1.030	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.011	0.006	12.926	0.742	0.742	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.019	0.009	14.238	0.588	0.588	0.000	0.000	0.000	0.000
12	A	15	MET	0	0.015	-0.001	16.261	0.924	0.924	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.003	0.008	18.890	0.588	0.588	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.000	0.000	16.363	0.521	0.521	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.010	-0.011	18.214	0.569	0.569	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.002	0.003	22.044	0.516	0.516	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.005	-0.012	21.838	0.292	0.292	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.002	-0.001	22.531	0.419	0.419	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.007	-0.008	25.265	0.419	0.419	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.005	0.010	27.683	0.391	0.391	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.001	-0.009	28.317	0.353	0.353	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.055	-0.027	28.861	0.308	0.308	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.009	-0.016	31.452	0.325	0.325	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.010	0.006	33.369	0.262	0.262	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.022	0.010	35.585	0.243	0.243	0.000	0.000	0.000	0.000
26	A	29	PRO	0	-0.027	-0.007	35.646	0.207	0.207	0.000	0.000	0.000	0.000
27	A	30	MET	0	-0.013	-0.014	35.971	0.221	0.221	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.014	0.001	38.919	0.276	0.276	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.042	-0.006	41.930	0.177	0.177	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.037	-0.020	43.545	0.164	0.164	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.021	0.001	44.746	0.086	0.086	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.054	-0.043	40.306	-0.185	-0.185	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.013	0.022	41.525	0.101	0.101	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.028	0.004	42.350	0.125	0.125	0.000	0.000	0.000	0.000
35	A	38	PHE	0	-0.088	-0.022	42.115	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.814	-0.881	45.576	-6.114	-6.114	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.017	-0.045	45.480	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	41	PRO	0	-0.011	0.022	46.426	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.090	0.025	43.677	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.049	-0.020	44.876	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.065	0.014	42.677	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.004	0.002	43.889	-0.063	-0.063	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.004	-0.001	42.057	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	47	PRO	0	0.018	0.005	39.528	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.004	0.010	41.024	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.006	0.011	43.886	0.031	0.031	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.004	0.009	35.854	0.033	0.033	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.017	0.000	38.935	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.012	0.007	41.032	0.003	0.003	0.000	0.000	0.000	0.000
50	A	53	MET	0	0.005	-0.012	43.023	0.106	0.106	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.003	0.015	36.127	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.012	0.004	40.444	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.018	0.019	42.370	0.045	0.045	0.000	0.000	0.000	0.000
54	A	57	PHE	0	0.008	0.005	37.122	0.064	0.064	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.047	-0.034	38.307	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.001	0.006	41.038	0.027	0.027	0.000	0.000	0.000	0.000
57	A	60	VAL	0	0.014	-0.004	44.651	0.085	0.085	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.013	0.008	37.583	0.061	0.061	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.011	-0.003	39.603	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.024	-0.009	42.962	0.079	0.079	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.012	0.022	42.559	0.112	0.112	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.000	-0.010	38.946	0.051	0.051	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.893	0.948	43.272	6.184	6.184	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.052	-0.040	46.014	0.211	0.211	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.003	0.025	45.444	0.049	0.049	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.035	0.012	46.272	0.100	0.100	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.960	0.953	40.067	6.949	6.949	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.979	0.986	42.318	6.217	6.217	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.025	0.005	43.506	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.070	0.034	40.128	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.023	0.009	39.491	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.017	0.024	40.279	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.008	0.007	42.174	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.030	0.000	36.543	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.052	0.043	38.327	-0.149	-0.149	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.023	-0.022	39.386	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.005	0.003	39.563	0.004	0.004	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.029	0.013	33.575	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.004	0.019	37.276	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	83	MET	0	-0.007	-0.005	39.423	0.068	0.068	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.031	-0.020	36.232	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.042	-0.002	31.567	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.036	-0.011	36.576	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.010	0.004	39.063	0.088	0.088	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.024	0.004	32.686	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.013	-0.010	32.356	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.043	0.020	36.974	0.052	0.052	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.006	0.007	38.018	0.109	0.109	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.006	-0.003	33.009	0.018	0.018	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.044	-0.032	37.376	0.050	0.050	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.008	-0.003	40.208	0.130	0.130	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.001	0.017	37.657	0.117	0.117	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.057	-0.025	38.089	0.073	0.073	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.037	-0.030	40.165	0.062	0.062	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.061	0.050	43.376	0.183	0.183	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.026	-0.007	45.713	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.056	-0.018	46.390	0.119	0.119	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.024	-0.008	47.447	-0.107	-0.107	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.003	0.002	45.643	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.053	0.041	43.055	-0.130	-0.130	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.045	0.033	42.832	-0.140	-0.140	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.002	0.000	43.997	-0.101	-0.101	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.023	0.009	41.662	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.035	-0.018	38.895	-0.155	-0.155	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.004	0.012	39.946	-0.112	-0.112	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.001	-0.009	39.961	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.031	0.018	37.114	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.039	0.016	36.469	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.025	-0.002	37.736	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.021	-0.005	36.244	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.014	0.008	31.776	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.025	-0.028	33.545	-0.185	-0.185	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.028	-0.020	35.743	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.005	0.000	29.452	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.001	-0.007	30.689	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.072	-0.064	32.119	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.087	-0.028	34.402	0.105	0.105	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.076	-0.041	31.241	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	122	PRO	0	0.042	0.055	28.070	-0.077	-0.077	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.816	-0.910	23.950	-10.211	-10.211	0.000	0.000	0.000	0.000
121	A	124	TRP	0	-0.047	-0.028	23.327	-0.461	-0.461	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.008	-0.015	19.854	-0.209	-0.209	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.007	-0.006	21.597	-0.082	-0.082	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.023	-0.009	24.752	0.270	0.270	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.853	-0.932	20.392	-12.591	-12.591	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.028	-0.011	21.826	0.098	0.098	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.005	-0.005	23.695	0.256	0.256	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.031	0.019	26.127	0.283	0.283	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.013	0.015	21.730	0.117	0.117	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.027	-0.001	25.140	0.177	0.177	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.003	-0.004	28.279	0.231	0.231	0.000	0.000	0.000	0.000
132	A	135	SER	0	-0.028	-0.046	26.776	0.115	0.115	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.036	0.016	27.393	0.145	0.145	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.050	0.027	29.196	0.211	0.211	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.022	-0.016	32.395	0.222	0.222	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.005	-0.008	29.686	0.182	0.182	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.008	-0.017	31.755	0.188	0.188	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.024	-0.010	33.711	0.197	0.197	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.033	-0.041	35.219	0.193	0.193	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.011	0.007	34.209	0.034	0.034	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.013	-0.004	35.238	0.006	0.006	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.063	-0.050	38.035	0.253	0.253	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.015	0.006	38.505	-0.155	-0.155	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.823	-0.922	38.779	-7.753	-7.753	0.000	0.000	0.000	0.000
145	A	148	PRO	0	0.045	0.027	34.923	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.029	0.005	36.560	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	150	PRO	0	0.009	-0.019	38.849	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.054	0.036	33.569	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.005	-0.002	33.243	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.012	-0.004	35.355	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.003	0.008	34.878	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.004	0.002	29.797	-0.094	-0.094	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.009	0.010	32.336	-0.247	-0.247	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.008	-0.010	34.266	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.003	-0.010	32.739	0.010	0.010	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.013	0.010	30.443	-0.148	-0.148	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.005	0.001	31.712	-0.119	-0.119	0.000	0.000	0.000	0.000
158	A	161	TYR	0	0.004	0.001	34.268	0.088	0.088	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.806	-0.892	28.698	-10.499	-10.499	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.039	0.010	30.586	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.000	0.006	31.562	0.014	0.014	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.005	-0.001	33.316	0.160	0.160	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.003	0.000	27.626	0.025	0.025	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.001	0.009	31.053	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.904	0.954	32.634	8.293	8.293	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.023	-0.030	32.154	0.039	0.039	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.888	0.949	25.819	11.252	11.252	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.013	0.017	31.701	0.062	0.062	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.044	-0.034	34.896	0.141	0.141	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.021	-0.001	30.976	0.114	0.114	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.010	-0.002	32.359	0.059	0.059	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.034	-0.018	34.876	0.163	0.163	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.052	-0.023	36.877	0.213	0.213	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.922	-0.966	33.933	-8.771	-8.771	0.000	0.000	0.000	0.000
175	A	178	GLY	0	-0.024	-0.010	38.187	0.137	0.137	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.061	-0.009	37.302	0.224	0.224	0.000	0.000	0.000	0.000
177	A	212	GLY	0	0.035	0.004	29.828	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	213	ALA	0	0.024	0.002	26.548	0.033	0.033	0.000	0.000	0.000	0.000
179	A	214	PHE	0	0.044	0.022	23.104	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	215	VAL	0	0.011	0.006	26.709	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	216	MET	0	-0.020	-0.009	27.957	0.037	0.037	0.000	0.000	0.000	0.000
182	A	217	GLY	0	0.043	0.039	24.623	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	218	MET	0	-0.042	-0.025	24.952	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	219	GLY	0	0.031	0.012	26.279	0.203	0.203	0.000	0.000	0.000	0.000
185	A	220	ASP	-1	-0.947	-1.000	23.602	-11.867	-11.867	0.000	0.000	0.000	0.000
186	A	221	LEU	0	0.010	0.015	21.725	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	222	ILE	0	-0.025	0.001	24.667	0.017	0.017	0.000	0.000	0.000	0.000
188	A	223	MET	0	-0.042	0.004	28.149	0.137	0.137	0.000	0.000	0.000	0.000
189	A	224	PRO	0	0.030	0.003	24.479	0.226	0.226	0.000	0.000	0.000	0.000
190	A	225	SER	0	-0.042	-0.033	25.964	0.150	0.150	0.000	0.000	0.000	0.000
191	A	226	ILE	0	0.041	0.026	27.663	0.173	0.173	0.000	0.000	0.000	0.000
192	A	227	LEU	0	-0.021	0.004	29.545	0.208	0.208	0.000	0.000	0.000	0.000
193	A	228	VAL	0	-0.017	0.004	25.779	0.049	0.049	0.000	0.000	0.000	0.000
194	A	229	VAL	0	0.017	0.019	29.188	0.081	0.081	0.000	0.000	0.000	0.000
195	A	230	SER	0	0.010	0.011	32.048	0.185	0.185	0.000	0.000	0.000	0.000
196	A	231	SER	0	-0.122	-0.120	31.671	-0.113	-0.113	0.000	0.000	0.000	0.000
197	A	232	HIS	0	-0.020	-0.011	31.693	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	233	VAL	0	-0.011	0.005	33.738	0.105	0.105	0.000	0.000	0.000	0.000
199	A	234	PHE	0	-0.083	-0.008	36.230	0.145	0.145	0.000	0.000	0.000	0.000
200	A	244	LEU	0	0.007	-0.011	26.946	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	245	SER	0	-0.035	-0.019	27.914	0.109	0.109	0.000	0.000	0.000	0.000
202	A	246	ALA	0	0.081	0.052	29.940	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	247	PRO	0	0.027	0.010	28.925	-0.372	-0.372	0.000	0.000	0.000	0.000
204	A	248	THR	0	0.042	0.020	28.471	-0.333	-0.333	0.000	0.000	0.000	0.000
205	A	249	LEU	0	0.022	0.001	24.175	-0.333	-0.333	0.000	0.000	0.000	0.000
206	A	250	GLY	0	0.012	0.011	23.803	-0.540	-0.540	0.000	0.000	0.000	0.000
207	A	251	ALA	0	0.016	0.009	24.156	-0.372	-0.372	0.000	0.000	0.000	0.000
208	A	252	MET	0	0.005	0.014	22.473	-0.264	-0.264	0.000	0.000	0.000	0.000
209	A	253	VAL	0	0.020	-0.002	19.341	-0.507	-0.507	0.000	0.000	0.000	0.000
210	A	254	GLY	0	0.028	0.015	19.616	-0.617	-0.617	0.000	0.000	0.000	0.000
211	A	255	SER	0	-0.022	-0.007	21.511	-0.224	-0.224	0.000	0.000	0.000	0.000
212	A	256	LEU	0	-0.007	-0.001	16.712	-0.360	-0.360	0.000	0.000	0.000	0.000
213	A	257	VAL	0	-0.010	-0.004	16.192	-0.836	-0.836	0.000	0.000	0.000	0.000
214	A	258	GLY	0	0.049	0.020	17.670	-0.309	-0.309	0.000	0.000	0.000	0.000
215	A	259	LEU	0	-0.007	-0.010	16.000	-0.126	-0.126	0.000	0.000	0.000	0.000
216	A	260	ALA	0	-0.007	0.000	13.658	-0.452	-0.452	0.000	0.000	0.000	0.000
217	A	261	VAL	0	-0.009	-0.005	15.088	-0.637	-0.637	0.000	0.000	0.000	0.000
218	A	262	LEU	0	-0.017	0.004	17.562	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	263	LEU	0	0.039	0.003	13.884	0.011	0.011	0.000	0.000	0.000	0.000
220	A	264	TYR	0	-0.014	0.004	12.879	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	265	PHE	0	-0.020	-0.040	14.546	0.268	0.268	0.000	0.000	0.000	0.000
222	A	266	VAL	0	0.001	0.002	17.194	0.761	0.761	0.000	0.000	0.000	0.000
223	A	267	ASN	0	-0.085	-0.041	12.504	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	268	LYS	1	0.820	0.934	14.066	13.687	13.687	0.000	0.000	0.000	0.000
225	A	269	GLY	0	0.016	0.014	16.855	0.644	0.644	0.000	0.000	0.000	0.000
226	A	270	ASN	0	-0.020	-0.021	20.372	0.167	0.167	0.000	0.000	0.000	0.000
227	A	271	PRO	0	0.096	0.067	21.153	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	272	GLN	0	-0.012	-0.022	22.474	0.055	0.055	0.000	0.000	0.000	0.000
229	A	273	ALA	0	-0.021	-0.015	24.583	0.145	0.145	0.000	0.000	0.000	0.000
230	A	274	GLY	0	0.043	0.015	24.133	-0.472	-0.472	0.000	0.000	0.000	0.000
231	A	275	LEU	0	0.027	-0.001	24.632	-0.293	-0.293	0.000	0.000	0.000	0.000
232	A	276	PRO	0	-0.056	-0.020	26.825	-0.121	-0.121	0.000	0.000	0.000	0.000
233	A	277	PRO	0	-0.021	0.001	21.678	0.041	0.041	0.000	0.000	0.000	0.000
234	A	278	LEU	0	0.034	0.026	21.037	-0.231	-0.231	0.000	0.000	0.000	0.000
235	A	279	ASN	0	0.028	-0.007	23.663	-0.183	-0.183	0.000	0.000	0.000	0.000
236	A	280	GLY	0	0.003	0.008	26.728	0.173	0.173	0.000	0.000	0.000	0.000
237	A	281	GLY	0	0.024	0.007	23.009	0.064	0.064	0.000	0.000	0.000	0.000
238	A	282	ALA	0	0.002	0.004	23.992	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	283	ILE	0	-0.008	-0.004	25.739	0.230	0.230	0.000	0.000	0.000	0.000
240	A	284	LEU	0	-0.009	-0.005	25.293	0.215	0.215	0.000	0.000	0.000	0.000
241	A	285	GLY	0	0.022	0.009	25.206	0.059	0.059	0.000	0.000	0.000	0.000
242	A	286	PHE	0	-0.018	-0.015	25.921	0.134	0.134	0.000	0.000	0.000	0.000
243	A	287	LEU	0	-0.007	-0.001	29.352	0.250	0.250	0.000	0.000	0.000	0.000
244	A	288	VAL	0	-0.019	-0.010	25.700	0.156	0.156	0.000	0.000	0.000	0.000
245	A	289	GLY	0	0.008	-0.001	28.781	0.066	0.066	0.000	0.000	0.000	0.000
246	A	290	ALA	0	-0.028	-0.019	29.818	0.227	0.227	0.000	0.000	0.000	0.000
247	A	291	ALA	0	-0.042	-0.024	30.906	0.219	0.219	0.000	0.000	0.000	0.000
248	A	292	LEU	0	-0.045	-0.012	27.159	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	293	ALA	0	-0.051	-0.008	31.844	0.223	0.223	0.000	0.000	0.000	0.000

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