FMO DATABASE

FMODB ID: 9G382

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2750993.511515
FMO2-HF: Nuclear repulsion	2660546.70178
FMO2-HF: Total energy	-90446.809736
FMO2-MP2: Total energy	-90711.380098

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.
-2.666	1.135	3.119	-2.666	-4.255	0

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 : 0.938 / q_NPA : 0.943

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].
3	A	6	TRP	0	-0.008	0.007	2.430	-1.180	2.621	3.119	-2.666	-4.255
4	A	7	LEU	0	0.021	-0.010	4.808	2.345	2.345	0.000	0.000	0.000
5	A	8	PRO	0	-0.008	0.005	5.361	2.698	2.698	0.000	0.000	0.000
6	A	9	LEU	0	0.020	0.007	8.367	-0.373	-0.373	0.000	0.000	0.000
7	A	10	LEU	0	0.099	0.056	8.052	0.051	0.051	0.000	0.000	0.000
8	A	11	GLY	0	-0.009	-0.013	10.952	1.126	1.126	0.000	0.000	0.000
9	A	12	MET	0	0.043	0.016	13.759	0.998	0.998	0.000	0.000	0.000
10	A	13	PRO	0	0.047	0.019	12.580	0.745	0.745	0.000	0.000	0.000
11	A	14	LEU	0	-0.057	-0.004	13.051	0.605	0.605	0.000	0.000	0.000
12	A	15	MET	0	0.017	0.004	15.868	0.960	0.960	0.000	0.000	0.000
13	A	16	LEU	0	0.007	0.019	18.458	0.626	0.626	0.000	0.000	0.000
14	A	17	LEU	0	0.016	0.003	17.296	0.563	0.563	0.000	0.000	0.000
15	A	18	PHE	0	-0.031	-0.020	18.172	0.614	0.614	0.000	0.000	0.000
16	A	19	VAL	0	0.018	0.018	21.431	0.536	0.536	0.000	0.000	0.000
17	A	20	GLN	0	0.038	0.005	21.683	0.209	0.209	0.000	0.000	0.000
18	A	21	ILE	0	0.000	-0.005	22.087	0.449	0.449	0.000	0.000	0.000
19	A	22	ILE	0	-0.029	-0.028	24.915	0.445	0.445	0.000	0.000	0.000
20	A	23	ALA	0	0.012	0.017	27.382	0.394	0.394	0.000	0.000	0.000
21	A	24	ILE	0	-0.002	-0.007	28.022	0.351	0.351	0.000	0.000	0.000
22	A	25	VAL	0	-0.043	-0.026	28.690	0.360	0.360	0.000	0.000	0.000
23	A	26	LEU	0	0.033	-0.006	31.207	0.298	0.298	0.000	0.000	0.000
24	A	27	VAL	0	-0.025	-0.003	32.617	0.239	0.239	0.000	0.000	0.000
25	A	28	MET	0	-0.048	-0.021	34.779	0.311	0.311	0.000	0.000	0.000
26	A	29	PRO	0	-0.023	-0.004	35.492	0.211	0.211	0.000	0.000	0.000
27	A	30	MET	0	-0.027	0.001	36.604	0.200	0.200	0.000	0.000	0.000
28	A	31	GLN	0	0.062	0.036	38.838	0.160	0.160	0.000	0.000	0.000
29	A	32	ALA	0	-0.078	-0.009	41.689	0.184	0.184	0.000	0.000	0.000
30	A	33	ALA	0	-0.017	-0.020	43.335	0.152	0.152	0.000	0.000	0.000
31	A	34	GLY	0	-0.050	-0.029	44.556	0.056	0.056	0.000	0.000	0.000
32	A	35	LEU	0	-0.024	-0.013	39.653	-0.175	-0.175	0.000	0.000	0.000
33	A	36	VAL	0	-0.089	-0.047	41.225	0.098	0.098	0.000	0.000	0.000
34	A	37	ALA	0	-0.092	-0.039	42.257	0.085	0.085	0.000	0.000	0.000
35	A	38	PHE	0	-0.039	0.032	42.589	-0.102	-0.102	0.000	0.000	0.000
36	A	39	GLU	-1	-0.681	-0.869	45.235	-6.171	-6.171	0.000	0.000	0.000
37	A	40	ASN	0	0.020	-0.039	45.027	-0.142	-0.142	0.000	0.000	0.000
38	A	41	PRO	0	-0.036	-0.005	46.216	-0.045	-0.045	0.000	0.000	0.000
39	A	42	SER	0	0.034	0.044	42.585	-0.158	-0.158	0.000	0.000	0.000
40	A	43	SER	0	-0.060	-0.034	44.166	-0.008	-0.008	0.000	0.000	0.000
41	A	44	VAL	0	0.091	0.019	42.320	-0.127	-0.127	0.000	0.000	0.000
42	A	45	ALA	0	-0.009	-0.014	43.847	-0.062	-0.062	0.000	0.000	0.000
43	A	46	ASN	0	0.008	0.002	42.181	-0.063	-0.063	0.000	0.000	0.000
44	A	47	PRO	0	0.028	0.009	39.315	-0.025	-0.025	0.000	0.000	0.000
45	A	48	LEU	0	-0.007	0.004	40.938	-0.057	-0.057	0.000	0.000	0.000
46	A	49	ILE	0	0.019	0.015	43.632	0.020	0.020	0.000	0.000	0.000
47	A	50	PHE	0	0.001	0.008	35.465	0.008	0.008	0.000	0.000	0.000
48	A	51	ILE	0	0.039	0.006	38.673	-0.015	-0.015	0.000	0.000	0.000
49	A	52	GLY	0	0.009	0.005	40.816	-0.005	-0.005	0.000	0.000	0.000
50	A	53	MET	0	0.018	-0.003	43.010	0.092	0.092	0.000	0.000	0.000
51	A	54	LEU	0	-0.011	0.013	35.822	-0.005	-0.005	0.000	0.000	0.000
52	A	55	LEU	0	-0.001	-0.014	40.366	-0.049	-0.049	0.000	0.000	0.000
53	A	56	ALA	0	0.027	0.018	42.302	0.069	0.069	0.000	0.000	0.000
54	A	57	PHE	0	-0.004	0.007	36.471	0.052	0.052	0.000	0.000	0.000
55	A	58	THR	0	-0.039	-0.021	38.271	0.022	0.022	0.000	0.000	0.000
56	A	59	LEU	0	0.024	0.019	40.756	0.051	0.051	0.000	0.000	0.000
57	A	60	VAL	0	0.005	0.000	43.905	0.106	0.106	0.000	0.000	0.000
58	A	61	LEU	0	0.016	0.010	37.203	0.066	0.066	0.000	0.000	0.000
59	A	62	LEU	0	-0.007	-0.018	39.542	-0.009	-0.009	0.000	0.000	0.000
60	A	63	VAL	0	0.016	0.015	42.819	0.076	0.076	0.000	0.000	0.000
61	A	64	LEU	0	0.043	0.104	41.714	0.117	0.117	0.000	0.000	0.000
62	A	65	LEU	0	-0.002	-0.027	38.576	0.052	0.052	0.000	0.000	0.000
63	A	66	ARG	1	0.936	0.982	42.995	6.217	6.217	0.000	0.000	0.000
64	A	67	THR	0	-0.171	-0.166	45.632	0.134	0.134	0.000	0.000	0.000
65	A	68	GLY	0	-0.016	0.038	44.974	0.092	0.092	0.000	0.000	0.000
66	A	69	GLY	0	0.039	-0.021	45.974	0.091	0.091	0.000	0.000	0.000
67	A	70	ARG	1	0.993	0.961	40.406	6.875	6.875	0.000	0.000	0.000
68	A	71	ARG	1	1.000	0.980	41.766	6.297	6.297	0.000	0.000	0.000
69	A	72	PHE	0	-0.013	0.034	42.923	-0.017	-0.017	0.000	0.000	0.000
70	A	73	ILE	0	0.024	0.035	39.845	0.004	0.004	0.000	0.000	0.000
71	A	74	ALA	0	0.028	0.010	38.933	-0.069	-0.069	0.000	0.000	0.000
72	A	75	ALA	0	0.011	0.049	39.700	-0.096	-0.096	0.000	0.000	0.000
73	A	76	PHE	0	0.030	0.020	41.826	-0.048	-0.048	0.000	0.000	0.000
74	A	77	ILE	0	0.018	0.001	36.926	-0.021	-0.021	0.000	0.000	0.000
75	A	78	GLY	0	0.055	0.038	37.920	-0.146	-0.146	0.000	0.000	0.000
76	A	79	PHE	0	-0.046	-0.031	38.998	-0.050	-0.050	0.000	0.000	0.000
77	A	80	ALA	0	0.020	0.003	39.196	-0.016	-0.016	0.000	0.000	0.000
78	A	81	LEU	0	0.020	0.013	33.245	-0.069	-0.069	0.000	0.000	0.000
79	A	82	PHE	0	0.009	0.019	37.026	-0.045	-0.045	0.000	0.000	0.000
80	A	83	MET	0	0.020	0.001	38.960	0.073	0.073	0.000	0.000	0.000
81	A	84	THR	0	-0.051	-0.032	36.127	-0.079	-0.079	0.000	0.000	0.000
82	A	85	PHE	0	0.059	0.004	30.618	-0.143	-0.143	0.000	0.000	0.000
83	A	86	LEU	0	-0.034	0.004	36.170	-0.002	-0.002	0.000	0.000	0.000
84	A	87	TYR	0	-0.022	-0.014	38.698	0.069	0.069	0.000	0.000	0.000
85	A	88	ILE	0	0.006	0.020	32.556	-0.023	-0.023	0.000	0.000	0.000
86	A	89	PHE	0	-0.028	-0.010	32.415	-0.024	-0.024	0.000	0.000	0.000
87	A	90	GLY	0	0.043	0.019	36.812	0.055	0.055	0.000	0.000	0.000
88	A	91	ALA	0	0.031	0.011	37.207	0.096	0.096	0.000	0.000	0.000
89	A	92	LEU	0	-0.023	-0.008	33.074	0.016	0.016	0.000	0.000	0.000
90	A	93	SER	0	-0.023	-0.017	36.945	0.123	0.123	0.000	0.000	0.000
91	A	94	LEU	0	-0.002	-0.015	39.715	0.133	0.133	0.000	0.000	0.000
92	A	95	LEU	0	0.019	0.022	37.856	0.128	0.128	0.000	0.000	0.000
93	A	96	ALA	0	-0.078	-0.018	38.079	0.044	0.044	0.000	0.000	0.000
94	A	97	LEU	0	-0.034	-0.025	39.972	0.103	0.103	0.000	0.000	0.000
95	A	98	GLY	0	0.071	0.054	42.813	0.176	0.176	0.000	0.000	0.000
96	A	99	PRO	0	0.006	-0.015	44.813	0.008	0.008	0.000	0.000	0.000
97	A	100	THR	0	-0.063	-0.018	45.615	0.113	0.113	0.000	0.000	0.000
98	A	101	THR	0	0.040	-0.003	46.840	-0.120	-0.120	0.000	0.000	0.000
99	A	102	ALA	0	0.015	0.003	45.299	-0.064	-0.064	0.000	0.000	0.000
100	A	103	ALA	0	0.004	0.019	42.665	-0.141	-0.141	0.000	0.000	0.000
101	A	104	ALA	0	0.065	0.033	42.409	-0.129	-0.129	0.000	0.000	0.000
102	A	105	ALA	0	-0.005	-0.011	43.245	-0.114	-0.114	0.000	0.000	0.000
103	A	106	GLY	0	0.027	0.019	41.273	-0.076	-0.076	0.000	0.000	0.000
104	A	107	THR	0	-0.056	-0.023	38.925	-0.183	-0.183	0.000	0.000	0.000
105	A	108	LEU	0	0.010	0.002	39.380	-0.114	-0.114	0.000	0.000	0.000
106	A	109	ILE	0	0.015	-0.004	39.444	-0.077	-0.077	0.000	0.000	0.000
107	A	110	GLY	0	0.037	0.025	36.749	-0.121	-0.121	0.000	0.000	0.000
108	A	111	ALA	0	0.032	-0.004	35.972	-0.192	-0.192	0.000	0.000	0.000
109	A	112	VAL	0	-0.044	-0.023	36.992	-0.082	-0.082	0.000	0.000	0.000
110	A	113	ALA	0	-0.036	-0.006	35.569	-0.069	-0.069	0.000	0.000	0.000
111	A	114	VAL	0	0.031	0.010	31.641	-0.126	-0.126	0.000	0.000	0.000
112	A	115	THR	0	-0.001	0.000	32.974	-0.193	-0.193	0.000	0.000	0.000
113	A	116	ALA	0	-0.023	-0.012	35.020	-0.048	-0.048	0.000	0.000	0.000
114	A	117	LEU	0	0.012	0.009	28.955	-0.041	-0.041	0.000	0.000	0.000
115	A	118	LEU	0	-0.004	-0.004	29.352	-0.100	-0.100	0.000	0.000	0.000
116	A	119	TYR	0	-0.095	-0.110	31.669	-0.033	-0.033	0.000	0.000	0.000
117	A	120	LEU	0	-0.094	-0.032	33.744	0.139	0.139	0.000	0.000	0.000
118	A	121	TYR	0	-0.068	-0.041	30.590	0.031	0.031	0.000	0.000	0.000
119	A	122	PRO	0	-0.011	0.023	27.352	-0.076	-0.076	0.000	0.000	0.000
120	A	123	GLU	-1	-0.806	-0.905	23.471	-10.065	-10.065	0.000	0.000	0.000
121	A	124	TRP	0	-0.136	-0.090	22.966	-0.320	-0.320	0.000	0.000	0.000
122	A	125	TYR	0	0.058	0.038	19.223	-0.415	-0.415	0.000	0.000	0.000
123	A	126	VAL	0	-0.010	-0.004	20.851	-0.050	-0.050	0.000	0.000	0.000
124	A	127	ILE	0	-0.005	0.009	24.056	0.188	0.188	0.000	0.000	0.000
125	A	128	ASP	-1	-0.840	-0.925	19.443	-12.622	-12.622	0.000	0.000	0.000
126	A	129	ILE	0	0.011	-0.003	21.529	0.072	0.072	0.000	0.000	0.000
127	A	130	LEU	0	-0.015	-0.010	23.256	0.215	0.215	0.000	0.000	0.000
128	A	131	GLY	0	0.034	0.026	25.575	0.256	0.256	0.000	0.000	0.000
129	A	132	VAL	0	-0.007	0.021	21.418	0.097	0.097	0.000	0.000	0.000
130	A	133	LEU	0	-0.046	-0.004	24.694	0.167	0.167	0.000	0.000	0.000
131	A	134	ILE	0	0.032	0.004	27.839	0.178	0.178	0.000	0.000	0.000
132	A	135	SER	0	-0.039	-0.060	26.348	0.115	0.115	0.000	0.000	0.000
133	A	136	ALA	0	0.032	0.013	26.937	0.144	0.144	0.000	0.000	0.000
134	A	137	GLY	0	0.040	0.008	28.710	0.212	0.212	0.000	0.000	0.000
135	A	138	VAL	0	-0.023	-0.007	32.011	0.210	0.210	0.000	0.000	0.000
136	A	139	ALA	0	0.010	-0.001	29.315	0.189	0.189	0.000	0.000	0.000
137	A	140	SER	0	0.000	-0.019	31.381	0.201	0.201	0.000	0.000	0.000
138	A	141	ILE	0	0.027	0.005	33.288	0.176	0.176	0.000	0.000	0.000
139	A	142	PHE	0	-0.056	-0.049	35.169	0.158	0.158	0.000	0.000	0.000
140	A	143	GLY	0	0.000	-0.011	34.068	0.066	0.066	0.000	0.000	0.000
141	A	144	ILE	0	-0.010	0.004	34.952	0.045	0.045	0.000	0.000	0.000
142	A	145	SER	0	-0.049	-0.026	37.704	0.276	0.276	0.000	0.000	0.000
143	A	146	LEU	0	0.040	0.026	38.566	-0.124	-0.124	0.000	0.000	0.000
144	A	147	GLU	-1	-0.845	-0.921	38.480	-7.805	-7.805	0.000	0.000	0.000
145	A	148	PRO	0	0.066	0.016	35.408	-0.014	-0.014	0.000	0.000	0.000
146	A	149	LEU	0	-0.013	0.010	36.812	-0.012	-0.012	0.000	0.000	0.000
147	A	150	PRO	0	-0.011	-0.009	38.692	-0.042	-0.042	0.000	0.000	0.000
148	A	151	VAL	0	0.080	0.059	33.089	-0.082	-0.082	0.000	0.000	0.000
149	A	152	LEU	0	-0.034	-0.024	32.765	-0.183	-0.183	0.000	0.000	0.000
150	A	153	VAL	0	0.009	0.002	35.080	-0.112	-0.112	0.000	0.000	0.000
151	A	154	LEU	0	-0.021	0.003	34.542	-0.047	-0.047	0.000	0.000	0.000
152	A	155	LEU	0	-0.010	0.000	29.303	-0.114	-0.114	0.000	0.000	0.000
153	A	156	VAL	0	0.000	-0.001	32.672	-0.178	-0.178	0.000	0.000	0.000
154	A	157	LEU	0	0.005	-0.011	33.982	-0.026	-0.026	0.000	0.000	0.000
155	A	158	LEU	0	0.002	0.001	32.783	-0.019	-0.019	0.000	0.000	0.000
156	A	159	ALA	0	0.020	0.000	30.317	-0.115	-0.115	0.000	0.000	0.000
157	A	160	VAL	0	-0.001	0.000	31.608	-0.133	-0.133	0.000	0.000	0.000
158	A	161	TYR	0	-0.031	-0.011	33.683	-0.014	-0.014	0.000	0.000	0.000
159	A	162	ASP	-1	-0.838	-0.928	28.639	-10.406	-10.406	0.000	0.000	0.000
160	A	163	ALA	0	0.038	0.001	30.237	-0.025	-0.025	0.000	0.000	0.000
161	A	164	ILE	0	-0.038	-0.008	31.227	0.061	0.061	0.000	0.000	0.000
162	A	165	SER	0	-0.036	-0.014	32.491	0.140	0.140	0.000	0.000	0.000
163	A	166	VAL	0	-0.015	-0.002	27.446	0.019	0.019	0.000	0.000	0.000
164	A	167	TYR	0	0.001	-0.004	30.737	-0.018	-0.018	0.000	0.000	0.000
165	A	168	ARG	1	0.983	0.990	32.455	8.375	8.375	0.000	0.000	0.000
166	A	169	THR	0	-0.035	-0.031	31.714	0.083	0.083	0.000	0.000	0.000
167	A	170	LYS	1	0.937	0.980	25.358	11.317	11.317	0.000	0.000	0.000
168	A	171	HIS	0	0.009	0.014	31.701	0.066	0.066	0.000	0.000	0.000
169	A	172	MET	0	-0.040	-0.036	34.763	0.158	0.158	0.000	0.000	0.000
170	A	173	ILE	0	-0.036	-0.001	30.742	0.086	0.086	0.000	0.000	0.000
171	A	174	THR	0	-0.054	-0.026	32.225	0.126	0.126	0.000	0.000	0.000
172	A	175	LEU	0	0.004	0.001	34.639	0.156	0.156	0.000	0.000	0.000
173	A	176	ALA	0	-0.055	-0.015	37.359	0.194	0.194	0.000	0.000	0.000
174	A	177	GLU	-1	-0.944	-0.971	34.232	-8.967	-8.967	0.000	0.000	0.000
175	A	178	GLY	0	-0.021	-0.031	38.485	0.165	0.165	0.000	0.000	0.000
176	A	179	VAL	0	-0.049	0.010	37.766	0.243	0.243	0.000	0.000	0.000
177	A	212	GLY	0	0.042	0.007	29.483	-0.043	-0.043	0.000	0.000	0.000
178	A	213	ALA	0	0.023	0.003	25.987	0.074	0.074	0.000	0.000	0.000
179	A	214	PHE	0	-0.005	0.004	23.308	-0.105	-0.105	0.000	0.000	0.000
180	A	215	VAL	0	0.044	0.014	26.545	-0.090	-0.090	0.000	0.000	0.000
181	A	216	MET	0	0.002	-0.008	27.809	-0.044	-0.044	0.000	0.000	0.000
182	A	217	GLY	0	0.051	0.034	24.578	-0.125	-0.125	0.000	0.000	0.000
183	A	218	MET	0	0.003	0.018	24.716	-0.053	-0.053	0.000	0.000	0.000
184	A	219	GLY	0	0.022	0.005	25.649	0.098	0.098	0.000	0.000	0.000
185	A	220	ASP	-1	-0.937	-0.988	24.090	-11.820	-11.820	0.000	0.000	0.000
186	A	221	LEU	0	-0.041	-0.010	21.500	-0.220	-0.220	0.000	0.000	0.000
187	A	222	ILE	0	-0.052	-0.005	24.259	-0.031	-0.031	0.000	0.000	0.000
188	A	223	MET	0	-0.050	0.000	27.564	0.146	0.146	0.000	0.000	0.000
189	A	224	PRO	0	0.025	0.012	24.033	0.272	0.272	0.000	0.000	0.000
190	A	225	SER	0	-0.056	-0.054	25.791	0.134	0.134	0.000	0.000	0.000
191	A	226	ILE	0	0.043	0.036	27.268	0.157	0.157	0.000	0.000	0.000
192	A	227	LEU	0	-0.024	-0.016	28.776	0.242	0.242	0.000	0.000	0.000
193	A	228	VAL	0	-0.026	-0.022	25.708	0.013	0.013	0.000	0.000	0.000
194	A	229	VAL	0	-0.018	0.015	29.167	0.084	0.084	0.000	0.000	0.000
195	A	230	SER	0	0.046	0.039	31.888	0.134	0.134	0.000	0.000	0.000
196	A	231	SER	0	-0.147	-0.106	31.113	-0.031	-0.031	0.000	0.000	0.000
197	A	232	HIS	0	0.023	0.002	31.750	-0.078	-0.078	0.000	0.000	0.000
198	A	233	VAL	0	-0.035	-0.008	33.545	0.098	0.098	0.000	0.000	0.000
199	A	234	PHE	0	-0.091	-0.002	35.236	0.147	0.147	0.000	0.000	0.000
200	A	244	LEU	0	-0.003	-0.024	27.023	-0.128	-0.128	0.000	0.000	0.000
201	A	245	SER	0	-0.001	0.006	27.376	0.178	0.178	0.000	0.000	0.000
202	A	246	ALA	0	0.061	0.025	29.381	0.044	0.044	0.000	0.000	0.000
203	A	247	PRO	0	-0.009	0.020	28.651	-0.358	-0.358	0.000	0.000	0.000
204	A	248	THR	0	0.033	0.003	28.432	-0.148	-0.148	0.000	0.000	0.000
205	A	249	LEU	0	0.060	0.018	23.803	-0.280	-0.280	0.000	0.000	0.000
206	A	250	GLY	0	0.000	0.013	23.828	-0.420	-0.420	0.000	0.000	0.000
207	A	251	ALA	0	0.051	0.027	24.005	-0.367	-0.367	0.000	0.000	0.000
208	A	252	MET	0	0.004	0.000	22.082	-0.318	-0.318	0.000	0.000	0.000
209	A	253	VAL	0	-0.023	-0.014	18.514	-0.532	-0.532	0.000	0.000	0.000
210	A	254	GLY	0	0.017	0.013	19.436	-0.624	-0.624	0.000	0.000	0.000
211	A	255	SER	0	0.012	0.003	21.241	-0.113	-0.113	0.000	0.000	0.000
212	A	256	LEU	0	-0.006	-0.009	16.425	-0.364	-0.364	0.000	0.000	0.000
213	A	257	VAL	0	-0.018	-0.010	16.484	-0.852	-0.852	0.000	0.000	0.000
214	A	258	GLY	0	0.024	0.015	17.723	-0.373	-0.373	0.000	0.000	0.000
215	A	259	LEU	0	-0.009	-0.010	15.176	-0.200	-0.200	0.000	0.000	0.000
216	A	260	ALA	0	-0.017	-0.003	13.790	-0.561	-0.561	0.000	0.000	0.000
217	A	261	VAL	0	0.002	-0.003	15.019	-0.531	-0.531	0.000	0.000	0.000
218	A	262	LEU	0	-0.023	0.005	17.434	0.041	0.041	0.000	0.000	0.000
219	A	263	LEU	0	0.025	-0.007	13.685	0.105	0.105	0.000	0.000	0.000
220	A	264	TYR	0	0.010	0.027	12.430	-0.329	-0.329	0.000	0.000	0.000
221	A	265	PHE	0	0.007	-0.022	14.372	-0.001	-0.001	0.000	0.000	0.000
222	A	266	VAL	0	-0.031	-0.002	16.169	0.435	0.435	0.000	0.000	0.000
223	A	267	ASN	0	-0.096	-0.049	12.472	0.186	0.186	0.000	0.000	0.000
224	A	268	LYS	1	0.873	0.965	14.079	13.777	13.777	0.000	0.000	0.000
225	A	269	GLY	0	0.004	0.017	16.604	0.650	0.650	0.000	0.000	0.000
226	A	270	ASN	0	-0.030	-0.043	19.935	0.305	0.305	0.000	0.000	0.000
227	A	271	PRO	0	0.074	0.042	21.611	-0.010	-0.010	0.000	0.000	0.000
228	A	272	GLN	0	-0.024	-0.041	21.727	0.051	0.051	0.000	0.000	0.000
229	A	273	ALA	0	-0.027	-0.021	24.220	-0.092	-0.092	0.000	0.000	0.000
230	A	274	GLY	0	0.111	0.057	23.440	0.132	0.132	0.000	0.000	0.000
231	A	275	LEU	0	0.018	0.016	24.144	-0.275	-0.275	0.000	0.000	0.000
232	A	276	PRO	0	-0.015	-0.019	26.183	-0.188	-0.188	0.000	0.000	0.000
233	A	277	PRO	0	-0.023	0.001	21.583	-0.044	-0.044	0.000	0.000	0.000
234	A	278	LEU	0	0.030	0.036	20.643	-0.257	-0.257	0.000	0.000	0.000
235	A	279	ASN	0	0.042	0.016	23.472	-0.208	-0.208	0.000	0.000	0.000
236	A	280	GLY	0	-0.011	0.005	26.776	0.132	0.132	0.000	0.000	0.000
237	A	281	GLY	0	0.023	0.010	23.023	0.043	0.043	0.000	0.000	0.000
238	A	282	ALA	0	0.019	0.002	24.024	-0.107	-0.107	0.000	0.000	0.000
239	A	283	ILE	0	-0.006	-0.010	25.344	0.200	0.200	0.000	0.000	0.000
240	A	284	LEU	0	0.004	0.007	23.887	0.186	0.186	0.000	0.000	0.000
241	A	285	GLY	0	-0.010	-0.004	24.746	0.074	0.074	0.000	0.000	0.000
242	A	286	PHE	0	-0.010	-0.026	25.521	0.147	0.147	0.000	0.000	0.000
243	A	287	LEU	0	-0.017	-0.001	28.742	0.254	0.254	0.000	0.000	0.000
244	A	288	VAL	0	0.003	0.004	25.052	0.158	0.158	0.000	0.000	0.000
245	A	289	GLY	0	-0.051	-0.025	28.350	0.040	0.040	0.000	0.000	0.000
246	A	290	ALA	0	-0.003	0.002	29.622	0.279	0.279	0.000	0.000	0.000
247	A	291	ALA	0	-0.065	-0.030	30.341	0.217	0.217	0.000	0.000	0.000
248	A	292	LEU	0	-0.037	-0.007	26.992	-0.125	-0.125	0.000	0.000	0.000
249	A	293	ALA	0	-0.031	-0.002	31.352	0.201	0.201	0.000	0.000	0.000

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