FMO DATABASE

FMODB ID: 1NM6Z

Calculation Name: 5D8M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D8M

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0G3

Base Structure: X-ray

Registration Date: 2023-09-23

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4872094.543411
FMO2-HF: Nuclear repulsion	4749722.959736
FMO2-HF: Total energy	-122371.583675
FMO2-MP2: Total energy	-122732.593556

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:82:ARG)

Summations of interaction energy for fragment #1(A:82: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.
-129.586	-122.592	16.077	-9.199	-13.869	-0.091

Interaction energy analysis for fragmet #1(A:82:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.944

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	84	VAL	0	0.066	0.014	3.387	-11.344	-9.489	0.042	-0.930	-0.967	0.000
4	A	85	ALA	0	0.010	0.007	4.988	-2.681	-2.504	-0.001	-0.009	-0.166	0.000
5	A	86	PRO	0	0.017	0.002	2.395	0.741	1.652	0.610	-0.419	-1.102	0.003
6	A	87	LEU	0	-0.005	0.001	2.379	-9.891	-6.068	2.017	-1.819	-4.022	-0.014
7	A	88	ALA	0	-0.022	-0.015	2.966	7.035	6.695	0.233	0.492	-0.385	0.000
8	A	89	HIS	0	-0.003	-0.005	6.256	2.716	2.716	0.000	0.000	0.000	0.000
9	A	90	ALA	0	-0.015	0.004	4.550	2.913	2.978	-0.001	-0.002	-0.061	0.000
10	A	91	MET	0	-0.041	-0.005	6.487	2.668	2.668	0.000	0.000	0.000	0.000
11	A	92	SER	0	0.005	0.006	8.502	2.859	2.859	0.000	0.000	0.000	0.000
12	A	93	PRO	0	-0.022	-0.025	12.161	-0.508	-0.508	0.000	0.000	0.000	0.000
13	A	94	SER	0	0.019	0.017	13.374	0.478	0.478	0.000	0.000	0.000	0.000
14	A	95	VAL	0	-0.022	-0.018	16.037	0.035	0.035	0.000	0.000	0.000	0.000
15	A	96	LEU	0	0.033	0.036	18.285	0.045	0.045	0.000	0.000	0.000	0.000
16	A	97	VAL	0	-0.010	-0.012	19.892	0.602	0.602	0.000	0.000	0.000	0.000
17	A	98	PRO	0	0.035	0.008	23.644	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	99	ALA	0	0.073	0.033	26.054	0.006	0.006	0.000	0.000	0.000	0.000
19	A	100	GLY	0	0.029	0.015	27.028	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	101	LEU	0	-0.047	-0.035	27.419	0.209	0.209	0.000	0.000	0.000	0.000
21	A	102	ALA	0	-0.020	0.000	24.271	-0.231	-0.231	0.000	0.000	0.000	0.000
22	A	103	GLY	0	-0.012	-0.012	26.231	-0.140	-0.140	0.000	0.000	0.000	0.000
23	A	104	ILE	0	-0.065	-0.006	25.220	0.094	0.094	0.000	0.000	0.000	0.000
24	A	105	GLN	0	0.003	-0.001	29.247	0.526	0.526	0.000	0.000	0.000	0.000
25	A	106	ASP	-1	-0.822	-0.905	31.871	-10.095	-10.095	0.000	0.000	0.000	0.000
26	A	107	GLY	0	0.062	0.029	33.028	0.341	0.341	0.000	0.000	0.000	0.000
27	A	108	ARG	1	0.772	0.860	30.452	10.127	10.127	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.030	0.029	34.328	0.095	0.095	0.000	0.000	0.000	0.000
29	A	110	ARG	1	0.719	0.803	38.004	7.655	7.655	0.000	0.000	0.000	0.000
30	A	111	PHE	0	0.042	0.010	33.294	0.114	0.114	0.000	0.000	0.000	0.000
31	A	112	ARG	1	0.805	0.867	34.245	9.042	9.042	0.000	0.000	0.000	0.000
32	A	113	GLU	-1	-0.756	-0.839	37.781	-7.242	-7.242	0.000	0.000	0.000	0.000
33	A	114	ILE	0	0.012	0.006	39.516	0.169	0.169	0.000	0.000	0.000	0.000
34	A	115	MET	0	-0.003	-0.002	34.663	0.034	0.034	0.000	0.000	0.000	0.000
35	A	116	THR	0	-0.041	-0.043	39.259	0.070	0.070	0.000	0.000	0.000	0.000
36	A	117	ALA	0	-0.017	-0.002	41.559	0.156	0.156	0.000	0.000	0.000	0.000
37	A	118	ILE	0	0.002	0.007	40.280	0.142	0.142	0.000	0.000	0.000	0.000
38	A	119	MET	0	-0.041	-0.015	38.911	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	120	ALA	0	-0.030	-0.010	43.151	0.121	0.121	0.000	0.000	0.000	0.000
40	A	121	ASP	-1	-0.868	-0.905	46.424	-6.485	-6.485	0.000	0.000	0.000	0.000
41	A	122	HIS	1	0.729	0.818	43.553	7.299	7.299	0.000	0.000	0.000	0.000
42	A	123	GLY	0	0.061	0.020	43.467	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	124	ALA	0	0.002	0.020	43.739	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	125	PHE	0	-0.048	-0.030	45.634	0.009	0.009	0.000	0.000	0.000	0.000
45	A	126	LEU	0	-0.043	-0.003	40.690	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	127	PRO	0	0.006	-0.012	37.983	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	128	GLY	0	-0.017	-0.020	36.668	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	129	ASP	-1	-0.900	-0.941	37.502	-7.764	-7.764	0.000	0.000	0.000	0.000
49	A	130	ARG	1	0.803	0.890	32.103	9.356	9.356	0.000	0.000	0.000	0.000
50	A	131	SER	0	-0.016	-0.021	39.788	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	132	SER	0	0.070	0.009	38.856	-0.192	-0.192	0.000	0.000	0.000	0.000
52	A	133	ASP	-1	-0.908	-0.920	39.250	-7.471	-7.471	0.000	0.000	0.000	0.000
53	A	134	GLY	0	-0.020	-0.018	38.616	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	135	ASP	-1	-0.766	-0.864	32.983	-9.261	-9.261	0.000	0.000	0.000	0.000
55	A	136	GLY	0	0.007	0.030	33.676	-0.294	-0.294	0.000	0.000	0.000	0.000
56	A	137	ILE	0	0.031	0.013	34.261	-0.208	-0.208	0.000	0.000	0.000	0.000
57	A	138	LEU	0	0.009	0.014	31.521	-0.382	-0.382	0.000	0.000	0.000	0.000
58	A	139	TRP	0	-0.011	-0.005	27.953	0.479	0.479	0.000	0.000	0.000	0.000
59	A	140	ARG	1	0.798	0.884	31.602	8.631	8.631	0.000	0.000	0.000	0.000
60	A	141	LEU	0	0.010	0.015	26.565	0.000	0.000	0.000	0.000	0.000	0.000
61	A	142	ALA	0	0.016	-0.003	31.168	0.317	0.317	0.000	0.000	0.000	0.000
62	A	143	GLY	0	0.009	-0.010	32.539	-0.223	-0.223	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.847	-0.885	34.176	-9.180	-9.180	0.000	0.000	0.000	0.000
64	A	145	PRO	0	-0.011	0.003	35.549	0.270	0.270	0.000	0.000	0.000	0.000
65	A	146	GLY	0	0.016	0.011	38.712	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	147	PRO	0	-0.017	-0.007	41.549	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	148	THR	0	-0.058	-0.058	42.670	0.143	0.143	0.000	0.000	0.000	0.000
68	A	149	GLY	0	-0.029	-0.010	45.238	0.155	0.155	0.000	0.000	0.000	0.000
69	A	150	ARG	1	0.866	0.934	42.451	7.581	7.581	0.000	0.000	0.000	0.000
70	A	151	PRO	0	0.024	0.012	47.234	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	152	VAL	0	0.018	0.017	43.946	-0.114	-0.114	0.000	0.000	0.000	0.000
72	A	153	PRO	0	-0.008	-0.001	44.760	0.137	0.137	0.000	0.000	0.000	0.000
73	A	154	LEU	0	0.027	0.014	45.524	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	155	GLY	0	-0.009	0.009	47.684	0.078	0.078	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.051	-0.030	47.178	-0.169	-0.169	0.000	0.000	0.000	0.000
76	A	157	SER	0	-0.031	-0.038	43.808	0.150	0.150	0.000	0.000	0.000	0.000
77	A	158	THR	0	-0.013	-0.032	46.195	0.059	0.059	0.000	0.000	0.000	0.000
78	A	159	ALA	0	0.002	0.010	43.238	0.062	0.062	0.000	0.000	0.000	0.000
79	A	160	GLY	0	0.022	0.021	43.677	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	161	ILE	0	-0.008	0.001	37.586	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	162	ARG	1	0.805	0.879	36.012	8.324	8.324	0.000	0.000	0.000	0.000
82	A	163	LEU	0	0.010	0.004	33.816	-0.238	-0.238	0.000	0.000	0.000	0.000
83	A	164	VAL	0	-0.028	-0.016	29.905	0.079	0.079	0.000	0.000	0.000	0.000
84	A	165	LEU	0	0.014	0.003	29.506	-0.353	-0.353	0.000	0.000	0.000	0.000
85	A	166	VAL	0	0.026	0.006	23.673	0.013	0.013	0.000	0.000	0.000	0.000
86	A	167	PRO	0	0.019	0.004	24.196	-0.314	-0.314	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.062	0.017	20.153	-0.326	-0.326	0.000	0.000	0.000	0.000
88	A	169	LEU	0	-0.007	-0.003	13.946	0.315	0.315	0.000	0.000	0.000	0.000
89	A	170	LEU	0	-0.028	-0.022	17.114	0.440	0.440	0.000	0.000	0.000	0.000
90	A	171	ALA	0	0.014	0.015	20.006	0.683	0.683	0.000	0.000	0.000	0.000
91	A	172	GLU	-1	-0.748	-0.850	22.989	-12.234	-12.234	0.000	0.000	0.000	0.000
92	A	173	CYS	0	-0.095	-0.024	21.754	0.173	0.173	0.000	0.000	0.000	0.000
93	A	174	VAL	0	-0.010	-0.002	23.834	0.358	0.358	0.000	0.000	0.000	0.000
94	A	175	SER	0	0.035	0.009	26.356	0.486	0.486	0.000	0.000	0.000	0.000
95	A	176	GLU	-1	-0.881	-0.933	28.941	-8.863	-8.863	0.000	0.000	0.000	0.000
96	A	177	SER	0	-0.122	-0.060	29.183	0.430	0.430	0.000	0.000	0.000	0.000
97	A	178	SER	0	-0.054	-0.044	27.834	0.067	0.067	0.000	0.000	0.000	0.000
98	A	179	LEU	0	0.037	0.026	28.820	-0.313	-0.313	0.000	0.000	0.000	0.000
99	A	180	LEU	0	0.013	-0.009	26.326	0.141	0.141	0.000	0.000	0.000	0.000
100	A	181	PHE	0	0.016	-0.008	28.600	0.271	0.271	0.000	0.000	0.000	0.000
101	A	182	ASP	-1	-0.866	-0.926	31.791	-8.745	-8.745	0.000	0.000	0.000	0.000
102	A	183	ASP	-1	-0.839	-0.910	34.186	-9.051	-9.051	0.000	0.000	0.000	0.000
103	A	184	ALA	0	-0.018	-0.016	34.677	0.235	0.235	0.000	0.000	0.000	0.000
104	A	185	ARG	1	0.878	0.929	34.049	9.056	9.056	0.000	0.000	0.000	0.000
105	A	186	PRO	0	0.051	0.027	37.835	0.172	0.172	0.000	0.000	0.000	0.000
106	A	187	ASH	0	-0.066	-0.064	40.154	0.261	0.261	0.000	0.000	0.000	0.000
107	A	188	VAL	0	0.014	0.007	37.386	0.139	0.139	0.000	0.000	0.000	0.000
108	A	189	GLU	-1	-0.838	-0.890	39.635	-7.915	-7.915	0.000	0.000	0.000	0.000
109	A	190	ARG	1	0.895	0.961	42.574	6.960	6.960	0.000	0.000	0.000	0.000
110	A	191	TYR	0	-0.048	-0.038	43.603	0.198	0.198	0.000	0.000	0.000	0.000
111	A	192	GLY	0	0.041	0.041	44.765	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	193	TYR	0	-0.073	-0.050	39.192	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	194	ALA	0	0.020	0.012	40.180	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	195	THR	0	-0.028	-0.036	35.539	-0.335	-0.335	0.000	0.000	0.000	0.000
115	A	196	THR	0	0.003	0.001	33.208	0.247	0.247	0.000	0.000	0.000	0.000
116	A	197	LEU	0	-0.018	0.004	29.012	-0.253	-0.253	0.000	0.000	0.000	0.000
117	A	198	VAL	0	-0.001	-0.002	27.149	0.157	0.157	0.000	0.000	0.000	0.000
118	A	199	ARG	1	0.808	0.894	27.069	10.909	10.909	0.000	0.000	0.000	0.000
119	A	200	THR	0	0.012	-0.002	22.322	0.195	0.195	0.000	0.000	0.000	0.000
120	A	201	GLY	0	0.057	0.030	21.588	0.247	0.247	0.000	0.000	0.000	0.000
121	A	202	GLY	0	-0.040	-0.047	20.185	-0.639	-0.639	0.000	0.000	0.000	0.000
122	A	203	ARG	1	0.808	0.875	17.059	14.441	14.441	0.000	0.000	0.000	0.000
123	A	204	TRP	0	-0.026	-0.012	16.888	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	205	GLY	0	0.023	0.003	14.785	-0.515	-0.515	0.000	0.000	0.000	0.000
125	A	206	SER	0	-0.027	-0.054	15.049	0.747	0.747	0.000	0.000	0.000	0.000
126	A	207	ALA	0	0.034	0.029	16.708	0.998	0.998	0.000	0.000	0.000	0.000
127	A	208	ARG	1	0.823	0.901	18.553	15.871	15.871	0.000	0.000	0.000	0.000
128	A	209	ASN	0	-0.014	-0.036	19.804	1.092	1.092	0.000	0.000	0.000	0.000
129	A	210	ALA	0	0.013	0.016	20.910	0.728	0.728	0.000	0.000	0.000	0.000
130	A	211	ALA	0	0.008	0.005	22.679	0.638	0.638	0.000	0.000	0.000	0.000
131	A	212	ILE	0	-0.025	-0.005	23.885	0.582	0.582	0.000	0.000	0.000	0.000
132	A	213	ILE	0	0.003	-0.002	23.378	0.536	0.536	0.000	0.000	0.000	0.000
133	A	214	HIS	1	0.785	0.873	26.833	10.783	10.783	0.000	0.000	0.000	0.000
134	A	215	GLU	-1	-0.869	-0.928	28.754	-9.368	-9.368	0.000	0.000	0.000	0.000
135	A	216	VAL	0	-0.027	-0.017	30.326	0.402	0.402	0.000	0.000	0.000	0.000
136	A	217	VAL	0	0.031	0.003	30.630	0.330	0.330	0.000	0.000	0.000	0.000
137	A	218	ALA	0	-0.027	-0.001	33.004	0.291	0.291	0.000	0.000	0.000	0.000
138	A	219	LYS	1	0.820	0.911	33.683	9.439	9.439	0.000	0.000	0.000	0.000
139	A	220	LEU	0	-0.060	-0.009	33.983	0.178	0.178	0.000	0.000	0.000	0.000
140	A	221	PRO	0	0.007	0.002	37.984	0.063	0.063	0.000	0.000	0.000	0.000
141	A	222	GLU	-1	-0.913	-0.962	40.377	-7.531	-7.531	0.000	0.000	0.000	0.000
142	A	223	ASN	0	-0.042	-0.026	41.469	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	224	ASP	-1	-0.786	-0.850	39.475	-7.770	-7.770	0.000	0.000	0.000	0.000
144	A	225	THR	0	0.022	0.010	37.770	-0.148	-0.148	0.000	0.000	0.000	0.000
145	A	226	ILE	0	-0.016	-0.007	32.538	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	227	VAL	0	0.030	0.008	32.753	-0.133	-0.133	0.000	0.000	0.000	0.000
147	A	228	PHE	0	0.020	0.005	27.737	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	229	VAL	0	0.002	0.004	28.800	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	230	THR	0	-0.041	-0.020	23.715	-0.232	-0.232	0.000	0.000	0.000	0.000
150	A	231	HIS	0	0.009	-0.002	22.193	0.033	0.033	0.000	0.000	0.000	0.000
151	A	232	SER	0	-0.003	-0.001	18.286	-0.726	-0.726	0.000	0.000	0.000	0.000
152	A	233	LYS	1	0.845	0.893	15.029	18.047	18.047	0.000	0.000	0.000	0.000
153	A	234	GLY	0	0.041	0.034	17.811	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	235	ALA	0	-0.018	-0.012	20.173	0.408	0.408	0.000	0.000	0.000	0.000
155	A	236	VAL	0	-0.001	-0.004	15.319	0.315	0.315	0.000	0.000	0.000	0.000
156	A	237	ASP	-1	-0.742	-0.824	18.082	-16.752	-16.752	0.000	0.000	0.000	0.000
157	A	238	VAL	0	-0.004	0.001	19.932	0.428	0.428	0.000	0.000	0.000	0.000
158	A	239	LEU	0	0.001	0.000	19.914	0.378	0.378	0.000	0.000	0.000	0.000
159	A	240	GLU	-1	-0.768	-0.882	15.481	-19.111	-19.111	0.000	0.000	0.000	0.000
160	A	241	ALA	0	0.001	0.012	20.326	0.390	0.390	0.000	0.000	0.000	0.000
161	A	242	LEU	0	-0.074	-0.037	23.692	0.468	0.468	0.000	0.000	0.000	0.000
162	A	243	VAL	0	-0.004	-0.001	21.186	0.402	0.402	0.000	0.000	0.000	0.000
163	A	244	SER	0	-0.051	-0.025	21.979	0.040	0.040	0.000	0.000	0.000	0.000
164	A	245	TYR	0	-0.053	-0.025	23.970	0.453	0.453	0.000	0.000	0.000	0.000
165	A	246	PRO	0	0.058	0.018	27.877	0.187	0.187	0.000	0.000	0.000	0.000
166	A	247	ASP	-1	-0.804	-0.882	30.454	-9.733	-9.733	0.000	0.000	0.000	0.000
167	A	248	LEU	0	0.028	0.016	27.134	0.208	0.208	0.000	0.000	0.000	0.000
168	A	249	ALA	0	-0.001	0.002	28.951	0.128	0.128	0.000	0.000	0.000	0.000
169	A	250	ALA	0	-0.050	-0.029	30.634	0.177	0.177	0.000	0.000	0.000	0.000
170	A	251	ARG	1	0.821	0.920	33.620	8.666	8.666	0.000	0.000	0.000	0.000
171	A	252	THR	0	-0.020	-0.022	29.765	0.092	0.092	0.000	0.000	0.000	0.000
172	A	253	ALA	0	-0.007	0.011	33.027	0.013	0.013	0.000	0.000	0.000	0.000
173	A	254	ALA	0	0.021	0.006	31.644	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	255	VAL	0	-0.018	-0.009	25.151	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	256	VAL	0	0.017	0.010	28.307	-0.060	-0.060	0.000	0.000	0.000	0.000
176	A	257	SER	0	-0.021	0.000	22.777	-0.296	-0.296	0.000	0.000	0.000	0.000
177	A	258	VAL	0	0.029	0.000	24.879	0.267	0.267	0.000	0.000	0.000	0.000
178	A	259	ALA	0	0.017	-0.001	21.551	-0.260	-0.260	0.000	0.000	0.000	0.000
179	A	260	GLY	0	0.007	0.010	20.363	-0.560	-0.560	0.000	0.000	0.000	0.000
180	A	261	ALA	0	-0.003	-0.008	14.760	-0.195	-0.195	0.000	0.000	0.000	0.000
181	A	262	ILE	0	-0.019	-0.017	15.484	-0.966	-0.966	0.000	0.000	0.000	0.000
182	A	263	ASP	-1	-0.831	-0.922	13.987	-20.276	-20.276	0.000	0.000	0.000	0.000
183	A	264	GLY	0	-0.045	-0.037	11.307	-2.402	-2.402	0.000	0.000	0.000	0.000
184	A	265	SER	0	-0.001	-0.029	10.393	1.121	1.121	0.000	0.000	0.000	0.000
185	A	266	PRO	0	0.001	0.004	7.386	-3.344	-3.344	0.000	0.000	0.000	0.000
186	A	267	LEU	0	0.007	0.004	6.672	-4.199	-4.199	0.000	0.000	0.000	0.000
187	A	268	ALA	0	-0.033	-0.010	7.544	-0.638	-0.638	0.000	0.000	0.000	0.000
188	A	269	GLU	-1	-0.865	-0.952	1.889	-114.454	-114.875	13.169	-6.274	-6.473	-0.079
189	A	270	THR	0	-0.104	-0.034	3.830	-4.243	-3.604	0.007	-0.193	-0.452	-0.001
190	A	271	PHE	0	-0.003	-0.001	5.791	2.325	2.325	0.000	0.000	0.000	0.000
191	A	272	SER	0	0.020	0.006	6.197	-3.278	-3.278	0.000	0.000	0.000	0.000
192	A	273	ASP	-1	-0.768	-0.884	5.997	-39.550	-39.550	0.000	0.000	0.000	0.000
193	A	274	GLY	0	-0.022	-0.005	8.197	2.487	2.487	0.000	0.000	0.000	0.000
194	A	275	LEU	0	0.001	0.005	10.829	1.710	1.710	0.000	0.000	0.000	0.000
195	A	276	LEU	0	0.033	0.011	7.064	1.870	1.870	0.000	0.000	0.000	0.000
196	A	277	ARG	1	0.899	0.932	8.852	29.815	29.815	0.000	0.000	0.000	0.000
197	A	278	PHE	0	-0.017	0.007	13.116	1.555	1.555	0.000	0.000	0.000	0.000
198	A	279	ALA	0	0.011	0.003	14.319	1.109	1.109	0.000	0.000	0.000	0.000
199	A	280	GLU	-1	-0.830	-0.929	12.836	-20.432	-20.432	0.000	0.000	0.000	0.000
200	A	281	SER	0	-0.030	-0.028	16.041	1.218	1.218	0.000	0.000	0.000	0.000
201	A	282	MET	0	-0.044	0.009	18.897	0.763	0.763	0.000	0.000	0.000	0.000
202	A	283	PRO	0	0.017	0.009	21.222	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	284	LEU	0	0.022	-0.002	21.718	0.143	0.143	0.000	0.000	0.000	0.000
204	A	285	SER	0	0.003	-0.002	25.634	0.011	0.011	0.000	0.000	0.000	0.000
205	A	286	SER	0	-0.015	-0.008	26.958	0.377	0.377	0.000	0.000	0.000	0.000
206	A	288	PRO	0	0.038	0.036	23.315	0.016	0.016	0.000	0.000	0.000	0.000
207	A	289	PRO	0	0.002	0.000	20.337	-0.374	-0.374	0.000	0.000	0.000	0.000
208	A	290	GLY	0	0.049	0.038	17.037	0.408	0.408	0.000	0.000	0.000	0.000
209	A	291	GLU	-1	-0.919	-0.951	16.495	-15.253	-15.253	0.000	0.000	0.000	0.000
210	A	292	GLY	0	-0.036	-0.026	12.845	-1.102	-1.102	0.000	0.000	0.000	0.000
211	A	293	THR	0	-0.047	-0.041	8.649	-0.172	-0.172	0.000	0.000	0.000	0.000
212	A	294	GLU	-1	-0.731	-0.839	10.201	-19.309	-19.309	0.000	0.000	0.000	0.000
213	A	295	ALA	0	0.001	0.004	12.120	-0.429	-0.429	0.000	0.000	0.000	0.000
214	A	296	LEU	0	0.012	-0.016	8.308	-0.201	-0.201	0.000	0.000	0.000	0.000
215	A	297	ASP	-1	-0.816	-0.889	6.706	-40.181	-40.181	0.000	0.000	0.000	0.000
216	A	298	SER	0	-0.029	-0.006	8.361	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	299	LEU	0	-0.011	-0.016	10.049	1.679	1.679	0.000	0.000	0.000	0.000
218	A	300	LYS	1	0.840	0.935	3.582	54.166	54.451	0.001	-0.045	-0.241	0.000
219	A	301	ARG	1	0.890	0.925	7.352	27.488	27.488	0.000	0.000	0.000	0.000
220	A	302	ALA	0	-0.007	-0.010	5.928	2.527	2.527	0.000	0.000	0.000	0.000
221	A	303	TYR	0	-0.036	-0.006	7.531	2.772	2.772	0.000	0.000	0.000	0.000
222	A	304	ARG	1	0.792	0.881	9.212	23.930	23.930	0.000	0.000	0.000	0.000
223	A	305	LEU	0	0.024	0.007	11.288	1.702	1.702	0.000	0.000	0.000	0.000
224	A	306	ARG	1	0.847	0.934	9.840	26.314	26.314	0.000	0.000	0.000	0.000
225	A	307	PHE	0	0.008	-0.001	13.160	1.622	1.622	0.000	0.000	0.000	0.000
226	A	308	LEU	0	0.030	0.016	15.426	1.431	1.431	0.000	0.000	0.000	0.000
227	A	309	ALA	0	-0.007	-0.002	15.888	1.162	1.162	0.000	0.000	0.000	0.000
228	A	310	GLU	-1	-0.918	-0.948	15.200	-18.926	-18.926	0.000	0.000	0.000	0.000
229	A	311	HIS	0	-0.025	0.005	17.994	1.418	1.418	0.000	0.000	0.000	0.000
230	A	312	ARG	1	0.799	0.889	20.707	14.142	14.142	0.000	0.000	0.000	0.000
231	A	313	LEU	0	0.059	0.034	21.256	0.010	0.010	0.000	0.000	0.000	0.000
232	A	314	PRO	0	-0.007	-0.008	24.874	0.439	0.439	0.000	0.000	0.000	0.000
233	A	315	ALA	0	0.054	0.021	28.337	0.028	0.028	0.000	0.000	0.000	0.000
234	A	316	ARG	1	0.843	0.918	30.918	9.323	9.323	0.000	0.000	0.000	0.000
235	A	317	VAL	0	-0.053	0.000	29.118	0.243	0.243	0.000	0.000	0.000	0.000
236	A	318	ARG	1	0.870	0.941	30.836	8.680	8.680	0.000	0.000	0.000	0.000
237	A	319	TYR	0	0.042	-0.006	25.945	-0.320	-0.320	0.000	0.000	0.000	0.000
238	A	320	TYR	0	-0.013	-0.039	28.203	0.142	0.142	0.000	0.000	0.000	0.000
239	A	321	SER	0	-0.023	-0.001	24.899	-0.607	-0.607	0.000	0.000	0.000	0.000
240	A	322	LEU	0	-0.017	0.007	26.265	0.377	0.377	0.000	0.000	0.000	0.000
241	A	323	ALA	0	0.029	0.011	22.693	-0.499	-0.499	0.000	0.000	0.000	0.000
242	A	324	ALA	0	-0.020	-0.008	23.567	0.384	0.384	0.000	0.000	0.000	0.000
243	A	325	PHE	0	0.038	0.010	22.693	-0.685	-0.685	0.000	0.000	0.000	0.000
244	A	326	ALA	0	0.061	0.052	24.244	0.607	0.607	0.000	0.000	0.000	0.000
245	A	327	SER	0	0.060	0.029	24.904	-0.462	-0.462	0.000	0.000	0.000	0.000
246	A	328	ARG	1	0.864	0.886	21.524	12.849	12.849	0.000	0.000	0.000	0.000
247	A	329	GLU	-1	-0.968	-0.984	25.239	-9.895	-9.895	0.000	0.000	0.000	0.000
248	A	330	GLU	-1	-0.813	-0.893	28.334	-9.447	-9.447	0.000	0.000	0.000	0.000
249	A	331	THR	0	-0.032	-0.014	22.122	-0.270	-0.270	0.000	0.000	0.000	0.000
250	A	332	SER	0	-0.072	-0.066	24.484	0.356	0.356	0.000	0.000	0.000	0.000
251	A	333	ALA	0	-0.015	-0.013	23.805	-0.524	-0.524	0.000	0.000	0.000	0.000
252	A	334	ILE	0	-0.004	-0.010	21.155	-0.405	-0.405	0.000	0.000	0.000	0.000
253	A	335	LEU	0	0.022	0.004	19.463	-0.757	-0.757	0.000	0.000	0.000	0.000
254	A	336	ARG	1	0.850	0.947	19.172	10.884	10.884	0.000	0.000	0.000	0.000
255	A	337	PRO	0	0.019	0.013	16.988	-0.267	-0.267	0.000	0.000	0.000	0.000
256	A	338	PHE	0	-0.018	-0.001	13.442	-0.808	-0.808	0.000	0.000	0.000	0.000
257	A	339	TYR	0	0.057	0.021	15.343	-0.614	-0.614	0.000	0.000	0.000	0.000
258	A	340	ASP	-1	-0.811	-0.862	17.386	-14.310	-14.310	0.000	0.000	0.000	0.000
259	A	341	ILE	0	-0.059	-0.025	10.578	-0.143	-0.143	0.000	0.000	0.000	0.000
260	A	342	LEU	0	0.002	0.008	12.219	-0.710	-0.710	0.000	0.000	0.000	0.000
261	A	343	ALA	0	0.003	-0.003	14.635	0.184	0.184	0.000	0.000	0.000	0.000
262	A	344	LYS	1	0.842	0.934	13.721	16.938	16.938	0.000	0.000	0.000	0.000
263	A	345	THR	0	-0.035	-0.019	13.912	-0.215	-0.215	0.000	0.000	0.000	0.000
264	A	346	ASP	-1	-0.850	-0.928	16.603	-15.075	-15.075	0.000	0.000	0.000	0.000
265	A	347	ALA	0	0.011	0.010	18.395	-0.268	-0.268	0.000	0.000	0.000	0.000
266	A	348	LEU	0	-0.044	-0.001	20.949	0.517	0.517	0.000	0.000	0.000	0.000
267	A	349	ASN	0	-0.007	-0.019	17.539	-0.703	-0.703	0.000	0.000	0.000	0.000
268	A	350	ASP	-1	-0.708	-0.840	19.110	-15.378	-15.378	0.000	0.000	0.000	0.000
269	A	351	GLY	0	-0.003	-0.005	18.623	0.530	0.530	0.000	0.000	0.000	0.000
270	A	352	LEU	0	-0.062	-0.049	15.088	-0.885	-0.885	0.000	0.000	0.000	0.000
271	A	353	VAL	0	-0.005	-0.001	14.348	-1.901	-1.901	0.000	0.000	0.000	0.000
272	A	354	ILE	0	0.012	0.010	13.492	0.889	0.889	0.000	0.000	0.000	0.000
273	A	355	ALA	0	0.043	0.016	17.011	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	356	ALA	0	-0.018	-0.024	18.423	0.347	0.347	0.000	0.000	0.000	0.000
275	A	357	ASP	-1	-0.798	-0.859	13.554	-22.468	-22.468	0.000	0.000	0.000	0.000
276	A	358	ALA	0	-0.021	-0.016	17.148	-0.399	-0.399	0.000	0.000	0.000	0.000
277	A	359	ILE	0	-0.051	-0.036	19.955	0.977	0.977	0.000	0.000	0.000	0.000
278	A	360	ILE	0	-0.003	0.000	21.512	-0.537	-0.537	0.000	0.000	0.000	0.000
279	A	361	PRO	0	0.027	0.013	20.908	0.655	0.655	0.000	0.000	0.000	0.000
280	A	362	GLY	0	-0.007	-0.005	23.866	0.097	0.097	0.000	0.000	0.000	0.000
281	A	363	GLY	0	-0.013	0.008	26.772	0.418	0.418	0.000	0.000	0.000	0.000
282	A	364	THR	0	-0.025	-0.014	28.413	0.161	0.161	0.000	0.000	0.000	0.000
283	A	365	LEU	0	-0.024	-0.007	26.698	-0.281	-0.281	0.000	0.000	0.000	0.000
284	A	366	LEU	0	-0.001	-0.005	29.567	0.368	0.368	0.000	0.000	0.000	0.000
285	A	367	GLY	0	0.015	0.003	29.385	0.361	0.361	0.000	0.000	0.000	0.000
286	A	368	TYR	0	0.016	-0.003	24.473	-0.227	-0.227	0.000	0.000	0.000	0.000
287	A	369	PRO	0	0.018	0.013	27.196	0.277	0.277	0.000	0.000	0.000	0.000
288	A	370	ASN	0	-0.039	-0.019	27.673	-0.704	-0.704	0.000	0.000	0.000	0.000
289	A	371	ALA	0	0.030	-0.002	27.365	0.384	0.384	0.000	0.000	0.000	0.000
290	A	372	ASP	-1	-0.753	-0.846	23.324	-12.727	-12.727	0.000	0.000	0.000	0.000
291	A	373	HIS	0	-0.031	-0.043	19.158	0.123	0.123	0.000	0.000	0.000	0.000
292	A	374	LEU	0	-0.009	-0.010	22.152	0.129	0.129	0.000	0.000	0.000	0.000
293	A	375	ALA	0	0.011	0.006	24.783	0.402	0.402	0.000	0.000	0.000	0.000
294	A	376	VAL	0	-0.013	0.005	25.204	0.459	0.459	0.000	0.000	0.000	0.000
295	A	377	ALA	0	0.019	-0.001	26.049	0.275	0.275	0.000	0.000	0.000	0.000
296	A	378	MET	0	-0.014	0.014	24.596	0.215	0.215	0.000	0.000	0.000	0.000
297	A	379	PRO	0	-0.006	0.030	27.960	-0.062	-0.062	0.000	0.000	0.000	0.000
298	A	380	PHE	0	0.022	0.019	25.462	-0.085	-0.085	0.000	0.000	0.000	0.000
299	A	381	SER	0	0.016	-0.004	31.332	0.086	0.086	0.000	0.000	0.000	0.000
300	A	382	LYS	1	0.857	0.932	33.629	9.421	9.421	0.000	0.000	0.000	0.000
301	A	383	LYS	1	0.912	0.989	34.065	8.876	8.876	0.000	0.000	0.000	0.000
302	A	384	PRO	0	0.035	0.003	36.933	0.169	0.169	0.000	0.000	0.000	0.000
303	A	385	SER	0	0.082	0.013	31.432	-0.127	-0.127	0.000	0.000	0.000	0.000
304	A	386	LEU	0	0.026	0.029	27.948	0.020	0.020	0.000	0.000	0.000	0.000
305	A	387	LEU	0	0.048	0.023	25.042	-0.170	-0.170	0.000	0.000	0.000	0.000
306	A	388	THR	0	0.006	-0.027	28.175	-0.292	-0.292	0.000	0.000	0.000	0.000
307	A	389	SER	0	-0.089	-0.055	30.689	0.186	0.186	0.000	0.000	0.000	0.000
308	A	390	VAL	0	0.008	0.018	25.397	0.057	0.057	0.000	0.000	0.000	0.000
309	A	391	ILE	0	-0.020	0.001	25.175	-0.394	-0.394	0.000	0.000	0.000	0.000
310	A	392	SER	0	-0.007	-0.014	27.301	0.158	0.158	0.000	0.000	0.000	0.000
311	A	393	LYS	1	0.762	0.875	27.992	10.092	10.092	0.000	0.000	0.000	0.000
312	A	394	ASN	0	0.037	0.014	28.092	0.156	0.156	0.000	0.000	0.000	0.000
313	A	395	SER	0	0.008	0.008	30.172	0.021	0.021	0.000	0.000	0.000	0.000
314	A	396	TYR	0	0.020	-0.021	31.104	-0.141	-0.141	0.000	0.000	0.000	0.000
315	A	397	PRO	0	0.013	0.047	33.221	0.017	0.017	0.000	0.000	0.000	0.000
316	A	398	ARG	1	0.790	0.859	30.434	9.939	9.939	0.000	0.000	0.000	0.000
317	A	399	PRO	0	0.023	0.000	33.954	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	400	ALA	0	0.035	0.032	37.211	0.052	0.052	0.000	0.000	0.000	0.000
319	A	401	LEU	0	-0.003	0.000	30.164	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	402	LEU	0	0.003	0.000	32.333	-0.086	-0.086	0.000	0.000	0.000	0.000
321	A	403	GLU	-1	-0.723	-0.806	34.774	-7.528	-7.528	0.000	0.000	0.000	0.000
322	A	404	ALA	0	0.009	-0.003	36.291	0.115	0.115	0.000	0.000	0.000	0.000
323	A	405	ILE	0	-0.045	-0.020	30.883	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	406	ALA	0	-0.019	-0.006	34.950	0.005	0.005	0.000	0.000	0.000	0.000
325	A	407	ARG	1	0.838	0.911	37.331	7.482	7.482	0.000	0.000	0.000	0.000
326	A	408	TYR	0	-0.004	0.000	35.870	0.107	0.107	0.000	0.000	0.000	0.000
327	A	409	VAL	0	0.001	-0.007	33.628	0.046	0.046	0.000	0.000	0.000	0.000
328	A	410	GLU	-1	-0.809	-0.848	36.763	-7.390	-7.390	0.000	0.000	0.000	0.000
329	A	411	GLU	-1	-0.791	-0.855	40.181	-7.426	-7.426	0.000	0.000	0.000	0.000
330	A	412	ASP	-1	-0.882	-0.904	36.319	-8.863	-8.863	0.000	0.000	0.000	0.000
331	A	413	LEU	0	-0.101	-0.047	36.060	0.180	0.180	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:ARG)