FMO DATABASE

FMODB ID: 2LJRR

Calculation Name: 4UUC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UUC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WXH4

Base Structure: X-ray

Registration Date: 2023-09-26

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2326716.696233
FMO2-HF: Nuclear repulsion	2243870.537453
FMO2-HF: Total energy	-82846.158779
FMO2-MP2: Total energy	-83086.092902

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:66:ARG)

Summations of interaction energy for fragment #1(A:66: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.
-141.192	-151.586	61.008	-24.357	-26.252	-0.233

Interaction energy analysis for fragmet #1(A:66:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.785 / q_NPA : 0.849

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	68	PRO	0	0.072	0.011	3.495	-9.755	-6.527	0.003	-1.741	-1.490	0.004
4	A	69	LEU	0	0.040	0.038	6.180	-0.579	-0.579	0.000	0.000	0.000	0.000
5	A	70	HIS	0	-0.030	0.004	2.404	-1.866	0.707	3.864	-1.946	-4.490	-0.010
6	A	71	GLU	-1	-0.779	-0.850	1.727	-122.903	-130.658	24.511	-8.848	-7.908	-0.096
7	A	72	ALA	0	-0.042	-0.023	3.234	6.726	6.408	0.048	0.555	-0.285	0.000
8	A	73	ALA	0	-0.010	-0.010	5.418	4.129	4.129	0.000	0.000	0.000	0.000
9	A	74	ALA	0	0.009	0.002	2.417	4.669	5.158	0.620	-0.335	-0.774	-0.002
10	A	75	GLN	0	-0.033	-0.023	4.513	12.759	12.850	-0.001	-0.013	-0.076	0.000
11	A	76	GLY	0	0.043	0.028	6.818	3.995	3.995	0.000	0.000	0.000	0.000
12	A	77	ARG	1	0.862	0.928	8.430	31.589	31.589	0.000	0.000	0.000	0.000
13	A	78	LEU	0	0.030	-0.006	10.594	0.055	0.055	0.000	0.000	0.000	0.000
14	A	79	LEU	0	0.032	0.017	13.259	0.163	0.163	0.000	0.000	0.000	0.000
15	A	80	ALA	0	0.026	0.031	11.074	0.600	0.600	0.000	0.000	0.000	0.000
16	A	81	LEU	0	0.008	0.004	8.957	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	82	LYS	1	0.865	0.903	11.721	17.835	17.835	0.000	0.000	0.000	0.000
18	A	83	THR	0	-0.006	-0.005	15.157	1.242	1.242	0.000	0.000	0.000	0.000
19	A	84	LEU	0	-0.034	-0.026	9.254	0.381	0.381	0.000	0.000	0.000	0.000
20	A	85	ILE	0	-0.011	-0.011	13.125	0.384	0.384	0.000	0.000	0.000	0.000
21	A	86	ALA	0	-0.010	0.005	14.748	0.839	0.839	0.000	0.000	0.000	0.000
22	A	87	GLN	0	-0.060	-0.028	15.091	1.261	1.261	0.000	0.000	0.000	0.000
23	A	88	GLY	0	0.018	0.024	15.717	0.288	0.288	0.000	0.000	0.000	0.000
24	A	89	VAL	0	-0.068	-0.029	9.844	-0.354	-0.354	0.000	0.000	0.000	0.000
25	A	90	ASN	0	0.020	-0.003	9.405	0.687	0.687	0.000	0.000	0.000	0.000
26	A	91	VAL	0	0.044	0.015	8.834	-2.470	-2.470	0.000	0.000	0.000	0.000
27	A	92	ASN	0	-0.037	-0.018	9.811	-2.162	-2.162	0.000	0.000	0.000	0.000
28	A	93	LEU	0	-0.019	0.003	4.301	0.579	0.705	-0.001	-0.011	-0.114	0.000
29	A	94	VAL	0	-0.051	-0.036	5.438	-2.728	-2.728	0.000	0.000	0.000	0.000
30	A	95	THR	0	0.019	0.007	2.304	0.835	2.547	2.586	-1.563	-2.734	0.002
31	A	96	ILE	0	0.056	0.014	4.541	0.302	0.424	0.001	-0.044	-0.078	0.000
32	A	97	ASN	0	0.000	0.009	6.509	3.072	3.072	0.000	0.000	0.000	0.000
33	A	98	ARG	1	0.969	0.979	8.211	18.839	18.839	0.000	0.000	0.000	0.000
34	A	99	VAL	0	-0.007	0.020	4.744	1.164	1.275	-0.001	-0.005	-0.104	0.000
35	A	100	SER	0	0.071	0.017	5.435	-2.257	-2.257	0.000	0.000	0.000	0.000
36	A	101	SER	0	0.070	0.004	5.283	-2.417	-2.417	0.000	0.000	0.000	0.000
37	A	102	LEU	0	0.057	0.037	6.637	-1.140	-1.140	0.000	0.000	0.000	0.000
38	A	103	HIS	0	0.010	0.033	7.365	-0.822	-0.822	0.000	0.000	0.000	0.000
39	A	104	GLU	-1	-0.775	-0.864	1.705	-128.131	-138.904	29.378	-10.406	-8.199	-0.131
40	A	105	ALA	0	-0.009	0.001	5.662	1.465	1.465	0.000	0.000	0.000	0.000
41	A	106	CYS	0	-0.037	-0.013	8.148	2.477	2.477	0.000	0.000	0.000	0.000
42	A	107	LEU	0	-0.028	-0.003	6.756	1.998	1.998	0.000	0.000	0.000	0.000
43	A	108	GLY	0	0.016	0.008	8.138	1.049	1.049	0.000	0.000	0.000	0.000
44	A	109	GLY	0	0.021	0.005	9.104	1.969	1.969	0.000	0.000	0.000	0.000
45	A	110	HIS	0	0.020	0.020	8.028	4.522	4.522	0.000	0.000	0.000	0.000
46	A	111	VAL	0	0.054	-0.003	11.917	-0.536	-0.536	0.000	0.000	0.000	0.000
47	A	112	ALA	0	0.003	0.010	14.952	0.323	0.323	0.000	0.000	0.000	0.000
48	A	113	CYS	0	-0.031	-0.002	9.803	0.790	0.790	0.000	0.000	0.000	0.000
49	A	114	ALA	0	0.029	0.013	12.274	-0.308	-0.308	0.000	0.000	0.000	0.000
50	A	115	LYS	1	0.841	0.901	12.996	14.572	14.572	0.000	0.000	0.000	0.000
51	A	116	ALA	0	-0.009	0.002	14.146	0.531	0.531	0.000	0.000	0.000	0.000
52	A	117	LEU	0	-0.009	-0.002	9.343	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	118	LEU	0	-0.025	-0.012	14.011	0.502	0.502	0.000	0.000	0.000	0.000
54	A	119	GLU	-1	-0.853	-0.921	16.947	-15.633	-15.633	0.000	0.000	0.000	0.000
55	A	120	ASN	0	-0.064	-0.034	15.868	1.166	1.166	0.000	0.000	0.000	0.000
56	A	121	GLY	0	0.034	0.025	16.014	-0.376	-0.376	0.000	0.000	0.000	0.000
57	A	122	ALA	0	-0.025	0.000	12.759	-0.231	-0.231	0.000	0.000	0.000	0.000
58	A	123	HIS	0	0.014	-0.003	12.953	1.157	1.157	0.000	0.000	0.000	0.000
59	A	124	VAL	0	0.021	0.008	14.503	-1.110	-1.110	0.000	0.000	0.000	0.000
60	A	125	ASN	0	-0.044	-0.014	16.562	-0.219	-0.219	0.000	0.000	0.000	0.000
61	A	126	GLY	0	0.006	0.008	13.671	0.454	0.454	0.000	0.000	0.000	0.000
62	A	127	VAL	0	-0.021	-0.023	14.023	-0.492	-0.492	0.000	0.000	0.000	0.000
63	A	128	THR	0	-0.024	-0.010	9.466	0.164	0.164	0.000	0.000	0.000	0.000
64	A	129	VAL	0	-0.027	-0.033	11.060	1.483	1.483	0.000	0.000	0.000	0.000
65	A	130	HIS	0	-0.026	-0.012	10.432	1.859	1.859	0.000	0.000	0.000	0.000
66	A	131	GLY	0	0.058	0.036	14.043	0.464	0.464	0.000	0.000	0.000	0.000
67	A	132	ALA	0	-0.007	0.009	11.976	0.627	0.627	0.000	0.000	0.000	0.000
68	A	133	THR	0	0.067	0.028	13.261	-0.701	-0.701	0.000	0.000	0.000	0.000
69	A	134	PRO	0	0.014	-0.003	12.024	-0.783	-0.783	0.000	0.000	0.000	0.000
70	A	135	LEU	0	0.091	0.046	13.130	-0.299	-0.299	0.000	0.000	0.000	0.000
71	A	136	PHE	0	0.025	0.008	13.872	0.342	0.342	0.000	0.000	0.000	0.000
72	A	137	ASN	0	0.005	-0.023	9.051	1.651	1.651	0.000	0.000	0.000	0.000
73	A	138	ALA	0	0.003	0.007	12.600	-0.439	-0.439	0.000	0.000	0.000	0.000
74	A	139	CYS	0	-0.047	-0.012	14.560	0.985	0.985	0.000	0.000	0.000	0.000
75	A	140	CYS	0	-0.079	-0.033	12.854	0.492	0.492	0.000	0.000	0.000	0.000
76	A	141	SER	0	-0.017	-0.021	12.076	1.301	1.301	0.000	0.000	0.000	0.000
77	A	142	GLY	0	0.016	0.004	14.008	0.623	0.623	0.000	0.000	0.000	0.000
78	A	143	SER	0	-0.008	0.002	15.108	1.203	1.203	0.000	0.000	0.000	0.000
79	A	144	ALA	0	0.095	0.032	16.966	-0.320	-0.320	0.000	0.000	0.000	0.000
80	A	145	ALA	0	-0.009	0.001	18.258	0.264	0.264	0.000	0.000	0.000	0.000
81	A	146	CYS	0	-0.072	-0.018	14.091	-0.584	-0.584	0.000	0.000	0.000	0.000
82	A	147	VAL	0	0.011	-0.006	16.487	0.016	0.016	0.000	0.000	0.000	0.000
83	A	148	ASN	0	0.039	0.014	18.999	0.562	0.562	0.000	0.000	0.000	0.000
84	A	149	VAL	0	-0.002	0.002	16.781	0.235	0.235	0.000	0.000	0.000	0.000
85	A	150	LEU	0	-0.032	-0.029	14.709	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	151	LEU	0	-0.007	-0.003	18.746	0.318	0.318	0.000	0.000	0.000	0.000
87	A	152	GLU	-1	-0.819	-0.885	22.146	-13.171	-13.171	0.000	0.000	0.000	0.000
88	A	153	PHE	0	-0.028	-0.014	19.929	0.251	0.251	0.000	0.000	0.000	0.000
89	A	154	GLY	0	0.022	0.024	22.040	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	155	ALA	0	-0.041	-0.023	19.370	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	156	LYS	1	0.843	0.901	21.036	13.738	13.738	0.000	0.000	0.000	0.000
92	A	157	ALA	0	0.047	0.022	21.986	-0.427	-0.427	0.000	0.000	0.000	0.000
93	A	158	GLN	0	0.013	0.007	23.622	-0.111	-0.111	0.000	0.000	0.000	0.000
94	A	159	LEU	0	-0.047	-0.021	19.072	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	160	GLU	-1	-0.805	-0.903	23.051	-12.444	-12.444	0.000	0.000	0.000	0.000
96	A	161	VAL	0	-0.002	-0.019	23.684	-0.444	-0.444	0.000	0.000	0.000	0.000
97	A	162	HIS	0	-0.003	0.009	22.171	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.040	-0.011	17.785	-0.757	-0.757	0.000	0.000	0.000	0.000
99	A	164	ALA	0	0.006	0.007	16.715	0.577	0.577	0.000	0.000	0.000	0.000
100	A	165	SER	0	0.025	0.014	18.787	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	166	PRO	0	0.014	-0.003	18.727	0.032	0.032	0.000	0.000	0.000	0.000
102	A	167	ILE	0	0.076	0.031	20.099	-0.207	-0.207	0.000	0.000	0.000	0.000
103	A	168	HIS	1	0.830	0.915	23.041	11.965	11.965	0.000	0.000	0.000	0.000
104	A	169	GLU	-1	-0.728	-0.822	16.922	-16.441	-16.441	0.000	0.000	0.000	0.000
105	A	170	ALA	0	0.016	0.005	20.200	-0.121	-0.121	0.000	0.000	0.000	0.000
106	A	171	VAL	0	-0.001	0.001	20.997	0.174	0.174	0.000	0.000	0.000	0.000
107	A	172	LYS	1	0.860	0.912	19.052	15.826	15.826	0.000	0.000	0.000	0.000
108	A	173	ARG	1	0.772	0.873	14.106	19.158	19.158	0.000	0.000	0.000	0.000
109	A	174	GLY	0	0.015	0.016	21.434	0.134	0.134	0.000	0.000	0.000	0.000
110	A	175	HIS	0	-0.023	0.014	17.397	0.945	0.945	0.000	0.000	0.000	0.000
111	A	176	ARG	1	0.838	0.868	22.603	10.263	10.263	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.909	-0.944	23.727	-12.241	-12.241	0.000	0.000	0.000	0.000
113	A	178	CYS	0	-0.028	-0.004	19.086	0.053	0.053	0.000	0.000	0.000	0.000
114	A	179	MET	0	-0.004	0.014	22.627	0.054	0.054	0.000	0.000	0.000	0.000
115	A	180	GLU	-1	-0.766	-0.877	25.420	-9.824	-9.824	0.000	0.000	0.000	0.000
116	A	181	ILE	0	-0.008	0.009	23.166	0.260	0.260	0.000	0.000	0.000	0.000
117	A	182	LEU	0	-0.004	-0.004	21.587	0.111	0.111	0.000	0.000	0.000	0.000
118	A	183	LEU	0	-0.025	-0.011	25.801	0.244	0.244	0.000	0.000	0.000	0.000
119	A	184	ALA	0	-0.017	-0.001	29.185	0.303	0.303	0.000	0.000	0.000	0.000
120	A	185	ASN	0	-0.068	-0.041	26.757	0.105	0.105	0.000	0.000	0.000	0.000
121	A	186	ASN	0	-0.047	-0.025	28.860	0.184	0.184	0.000	0.000	0.000	0.000
122	A	187	VAL	0	-0.055	-0.014	25.574	0.039	0.039	0.000	0.000	0.000	0.000
123	A	188	ASN	0	0.007	-0.002	28.963	0.337	0.337	0.000	0.000	0.000	0.000
124	A	189	ILE	0	0.045	0.016	30.562	-0.376	-0.376	0.000	0.000	0.000	0.000
125	A	190	ASP	-1	-0.820	-0.902	32.241	-8.856	-8.856	0.000	0.000	0.000	0.000
126	A	191	HIS	0	-0.047	-0.037	26.643	0.248	0.248	0.000	0.000	0.000	0.000
127	A	192	GLU	-1	-0.806	-0.901	29.522	-9.317	-9.317	0.000	0.000	0.000	0.000
128	A	193	VAL	0	-0.027	0.001	25.038	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	194	PRO	0	0.026	-0.003	28.301	0.082	0.082	0.000	0.000	0.000	0.000
130	A	195	GLN	0	-0.016	-0.014	27.955	-0.303	-0.303	0.000	0.000	0.000	0.000
131	A	196	LEU	0	-0.054	-0.021	23.280	-0.294	-0.294	0.000	0.000	0.000	0.000
132	A	197	GLY	0	0.065	0.028	27.841	0.038	0.038	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.012	0.001	29.448	-0.459	-0.459	0.000	0.000	0.000	0.000
134	A	199	PRO	0	-0.056	-0.026	28.190	-0.217	-0.217	0.000	0.000	0.000	0.000
135	A	200	LEU	0	0.095	0.052	29.317	-0.195	-0.195	0.000	0.000	0.000	0.000
136	A	201	TYR	0	-0.023	-0.006	30.626	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	202	VAL	0	-0.026	0.015	25.213	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	203	ALA	0	0.012	-0.001	28.509	-0.158	-0.158	0.000	0.000	0.000	0.000
139	A	204	CYS	0	-0.046	-0.010	29.586	0.098	0.098	0.000	0.000	0.000	0.000
140	A	205	THR	0	-0.032	-0.027	28.862	0.120	0.120	0.000	0.000	0.000	0.000
141	A	206	TYR	0	-0.058	-0.035	24.169	-0.301	-0.301	0.000	0.000	0.000	0.000
142	A	207	GLN	0	0.034	0.008	28.207	0.148	0.148	0.000	0.000	0.000	0.000
143	A	208	ARG	1	0.861	0.939	23.839	12.353	12.353	0.000	0.000	0.000	0.000
144	A	209	VAL	0	0.039	0.014	29.725	0.031	0.031	0.000	0.000	0.000	0.000
145	A	210	ASP	-1	-0.787	-0.878	30.560	-9.667	-9.667	0.000	0.000	0.000	0.000
146	A	211	CYS	0	-0.060	-0.021	26.861	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	212	VAL	0	0.019	0.008	30.462	0.093	0.093	0.000	0.000	0.000	0.000
148	A	213	LYS	1	0.875	0.923	33.501	8.682	8.682	0.000	0.000	0.000	0.000
149	A	214	LYS	1	0.845	0.923	31.499	9.467	9.467	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.009	-0.019	29.907	0.058	0.058	0.000	0.000	0.000	0.000
151	A	216	LEU	0	-0.003	0.002	33.863	0.141	0.141	0.000	0.000	0.000	0.000
152	A	217	GLU	-1	-0.855	-0.907	36.848	-8.227	-8.227	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.094	-0.046	32.648	0.072	0.072	0.000	0.000	0.000	0.000
154	A	219	GLY	0	0.001	0.005	36.716	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	220	ALA	0	-0.050	-0.018	34.949	0.057	0.057	0.000	0.000	0.000	0.000
156	A	221	SER	0	0.015	-0.005	36.893	0.301	0.301	0.000	0.000	0.000	0.000
157	A	222	VAL	0	0.005	-0.005	38.297	-0.167	-0.167	0.000	0.000	0.000	0.000
158	A	223	ASP	-1	-0.803	-0.890	39.555	-7.360	-7.360	0.000	0.000	0.000	0.000
159	A	224	HIS	0	-0.073	-0.052	36.072	0.145	0.145	0.000	0.000	0.000	0.000
160	A	225	GLY	0	-0.007	-0.014	34.915	-0.205	-0.205	0.000	0.000	0.000	0.000
161	A	226	GLN	0	0.010	-0.002	31.481	-0.311	-0.311	0.000	0.000	0.000	0.000
162	A	227	TRP	0	0.020	0.003	34.432	0.164	0.164	0.000	0.000	0.000	0.000
163	A	228	LEU	0	-0.009	-0.002	37.406	0.103	0.103	0.000	0.000	0.000	0.000
164	A	229	ASP	-1	-0.775	-0.814	36.299	-8.336	-8.336	0.000	0.000	0.000	0.000
165	A	230	THR	0	0.077	0.015	37.119	-0.214	-0.214	0.000	0.000	0.000	0.000
166	A	231	PRO	0	0.047	-0.001	35.151	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	232	LEU	0	0.046	0.029	36.344	-0.128	-0.128	0.000	0.000	0.000	0.000
168	A	233	HIS	0	0.001	0.030	38.685	-0.127	-0.127	0.000	0.000	0.000	0.000
169	A	234	ALA	0	-0.024	-0.007	33.413	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	235	ALA	0	0.023	0.000	35.120	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	236	ALA	0	-0.007	-0.005	36.356	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	237	ARG	1	0.766	0.856	35.474	8.688	8.688	0.000	0.000	0.000	0.000
173	A	238	GLN	0	-0.055	-0.005	32.293	-0.368	-0.368	0.000	0.000	0.000	0.000
174	A	239	SER	0	-0.060	-0.050	35.118	0.223	0.223	0.000	0.000	0.000	0.000
175	A	240	ASN	0	-0.054	-0.031	34.538	0.267	0.267	0.000	0.000	0.000	0.000
176	A	241	VAL	0	0.043	0.013	36.604	0.060	0.060	0.000	0.000	0.000	0.000
177	A	242	GLU	-1	-0.844	-0.917	36.850	-8.407	-8.407	0.000	0.000	0.000	0.000
178	A	243	VAL	0	0.013	-0.001	34.268	0.085	0.085	0.000	0.000	0.000	0.000
179	A	244	ILE	0	0.004	0.010	37.623	0.072	0.072	0.000	0.000	0.000	0.000
180	A	245	HIS	0	0.018	0.037	40.865	0.200	0.200	0.000	0.000	0.000	0.000
181	A	246	LEU	0	0.034	0.017	37.068	0.080	0.080	0.000	0.000	0.000	0.000
182	A	247	LEU	0	0.024	-0.002	37.124	0.056	0.056	0.000	0.000	0.000	0.000
183	A	248	THR	0	-0.037	-0.034	40.793	0.146	0.146	0.000	0.000	0.000	0.000
184	A	249	ASP	-1	-0.870	-0.918	43.603	-6.873	-6.873	0.000	0.000	0.000	0.000
185	A	250	TYR	0	-0.027	-0.009	41.032	0.080	0.080	0.000	0.000	0.000	0.000
186	A	251	GLY	0	-0.006	0.003	43.764	0.003	0.003	0.000	0.000	0.000	0.000
187	A	252	ALA	0	-0.038	-0.016	41.996	0.037	0.037	0.000	0.000	0.000	0.000
188	A	253	ASN	0	0.004	-0.008	43.908	0.227	0.227	0.000	0.000	0.000	0.000
189	A	254	LEU	0	0.016	-0.002	45.442	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	255	LYS	1	0.826	0.924	46.715	6.012	6.012	0.000	0.000	0.000	0.000
191	A	256	ARG	1	0.762	0.892	41.164	7.550	7.550	0.000	0.000	0.000	0.000
192	A	257	ARG	1	0.818	0.872	45.562	6.433	6.433	0.000	0.000	0.000	0.000
193	A	258	ASN	0	0.025	0.012	39.472	0.190	0.190	0.000	0.000	0.000	0.000
194	A	259	ALA	0	0.015	0.000	39.544	0.155	0.155	0.000	0.000	0.000	0.000
195	A	260	GLN	0	-0.038	-0.017	38.758	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	261	GLY	0	0.030	0.022	43.222	0.136	0.136	0.000	0.000	0.000	0.000
197	A	262	LYS	1	0.833	0.917	42.996	7.038	7.038	0.000	0.000	0.000	0.000
198	A	263	SER	0	0.022	-0.006	44.237	-0.107	-0.107	0.000	0.000	0.000	0.000
199	A	264	ALA	0	0.047	0.008	42.665	-0.131	-0.131	0.000	0.000	0.000	0.000
200	A	265	LEU	0	0.068	0.031	43.438	-0.131	-0.131	0.000	0.000	0.000	0.000
201	A	266	ASP	-1	-0.838	-0.880	45.445	-6.663	-6.663	0.000	0.000	0.000	0.000
202	A	267	LEU	0	-0.058	-0.026	39.492	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	268	ALA	0	0.017	0.036	40.878	-0.194	-0.194	0.000	0.000	0.000	0.000
204	A	269	ALA	0	0.018	0.015	40.408	0.118	0.118	0.000	0.000	0.000	0.000
205	A	270	PRO	0	0.043	0.018	42.433	0.083	0.083	0.000	0.000	0.000	0.000
206	A	271	LYS	1	0.848	0.917	46.018	6.737	6.737	0.000	0.000	0.000	0.000
207	A	272	SER	0	-0.029	-0.002	42.170	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	273	SER	0	0.061	0.006	42.379	0.067	0.067	0.000	0.000	0.000	0.000
209	A	274	VAL	0	0.010	0.021	39.093	0.065	0.065	0.000	0.000	0.000	0.000
210	A	275	GLU	-1	-0.829	-0.915	42.509	-6.586	-6.586	0.000	0.000	0.000	0.000
211	A	276	GLN	0	0.002	0.001	45.600	0.006	0.006	0.000	0.000	0.000	0.000
212	A	277	ALA	0	-0.022	-0.017	43.912	0.122	0.122	0.000	0.000	0.000	0.000
213	A	278	LEU	0	0.022	0.009	42.843	0.068	0.068	0.000	0.000	0.000	0.000
214	A	279	LEU	0	0.007	-0.004	46.701	0.132	0.132	0.000	0.000	0.000	0.000
215	A	280	LEU	0	-0.073	-0.027	49.044	0.138	0.138	0.000	0.000	0.000	0.000
216	A	281	ARG	1	0.776	0.852	46.271	6.784	6.784	0.000	0.000	0.000	0.000
217	A	282	GLU	-1	-0.933	-0.969	49.741	-6.281	-6.281	0.000	0.000	0.000	0.000
218	A	283	GLY	0	0.013	0.018	51.073	0.121	0.121	0.000	0.000	0.000	0.000
219	A	284	PRO	0	0.027	0.013	54.238	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	285	PRO	0	-0.008	-0.016	56.741	-0.062	-0.062	0.000	0.000	0.000	0.000
221	A	286	ALA	0	0.004	0.017	58.184	0.054	0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ARG)