FMO DATABASE

FMODB ID: P4MNX

Calculation Name: 4M7G-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M7G

Chain ID: A

ChEMBL ID:

UniProt ID: P24664

Base Structure: X-ray

Registration Date: 2017-11-21

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	221
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2473991.687631
FMO2-HF: Nuclear repulsion	2391514.28233
FMO2-HF: Total energy	-82477.405302
FMO2-MP2: Total energy	-82713.574035

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:1:ILE)

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

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.
-405.857	-389.452	35.272	-20.662	-31.014	-0.211

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.738 / q_NPA : 0.861

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	3	GLY	0	0.034	0.012	3.338	2.460	4.405	0.096	-0.764	-1.276	0.000
4	A	4	GLY	0	-0.041	-0.026	2.544	2.071	3.047	0.738	-0.649	-1.065	-0.003
5	A	5	GLU	-1	-0.944	-0.961	3.282	-24.781	-25.110	0.033	0.456	-0.159	0.000
6	A	6	ASP	-1	-0.882	-0.932	5.611	-32.823	-32.823	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.043	-0.027	6.661	2.246	2.246	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.007	0.000	8.417	-1.281	-1.281	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.037	0.008	10.393	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.001	-0.021	11.279	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.919	-0.949	11.789	-17.715	-17.715	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.090	-0.043	9.252	-0.689	-0.689	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.003	0.007	11.028	-1.163	-1.163	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.050	0.019	9.024	0.485	0.485	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.023	-0.004	6.857	-0.761	-0.761	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.026	-0.019	9.894	0.818	0.818	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.027	0.018	9.698	-2.188	-2.188	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.037	-0.014	11.084	2.626	2.626	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.014	-0.005	12.826	-1.472	-1.472	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.030	0.010	15.418	0.714	0.714	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.046	-0.037	18.428	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.905	-0.929	19.137	-16.212	-16.212	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.021	-0.008	18.208	0.123	0.123	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.063	-0.029	13.705	-2.534	-2.534	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.028	-0.031	7.830	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.041	-0.020	10.753	-0.446	-0.446	0.000	0.000	0.000	0.000
27		43	CYS	0	-0.068	-0.008	9.052	-1.163	-1.163	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.054	0.033	7.431	-0.163	-0.163	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.011	8.475	2.143	2.143	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.013	-0.003	9.773	-1.506	-1.506	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.061	-0.017	11.785	1.219	1.219	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.043	0.018	15.250	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.004	-0.009	17.476	0.802	0.802	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.015	0.001	19.636	-0.465	-0.465	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.022	0.015	21.339	-0.369	-0.369	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.848	0.938	19.778	12.324	12.324	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.033	0.016	13.672	-0.396	-0.396	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.007	0.012	13.600	0.583	0.583	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.018	-0.015	11.511	-1.350	-1.350	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.039	0.026	11.695	0.880	0.880	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.033	-0.005	13.471	0.356	0.356	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.090	-0.075	11.515	-0.796	-0.796	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.016	-0.024	14.869	0.493	0.493	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.014	0.011	18.090	1.068	1.068	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.049	-0.036	20.713	-0.290	-0.290	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.030	0.017	20.572	0.083	0.083	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.058	-0.042	22.784	0.552	0.552	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.010	-0.017	23.488	-0.446	-0.446	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.020	-0.016	23.335	-0.326	-0.326	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.865	-0.923	22.018	-12.897	-12.897	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.014	-0.009	17.035	-0.736	-0.736	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.036	-0.015	18.430	1.183	1.183	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.028	0.007	14.823	-1.005	-1.005	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.022	-0.007	13.922	1.210	1.210	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.013	-0.011	13.657	-1.486	-1.486	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.045	0.019	14.562	0.675	0.675	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.835	0.919	13.863	19.323	19.323	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.032	0.024	10.219	-1.463	-1.463	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.037	0.032	10.226	-2.642	-2.642	0.000	0.000	0.000	0.000
60	A	61	MET	0	-0.009	0.004	10.030	3.064	3.064	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.039	-0.047	12.564	2.002	2.002	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.065	-0.036	15.153	1.860	1.860	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.039	-0.046	17.267	-0.377	-0.377	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.943	-0.953	17.519	-15.385	-15.385	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.003	0.009	17.467	-0.662	-0.662	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.043	-0.023	18.215	1.179	1.179	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.006	-0.001	18.335	-0.827	-0.827	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.046	-0.019	19.472	0.993	0.993	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.958	0.974	20.595	10.883	10.883	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.043	0.025	19.583	0.093	0.093	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.062	-0.040	22.715	0.371	0.371	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.065	-0.045	23.961	0.252	0.252	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.062	0.036	20.304	-0.492	-0.492	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.025	0.035	19.990	0.321	0.321	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.016	0.001	20.409	-0.879	-0.879	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.038	0.037	20.710	0.579	0.579	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.011	-0.017	22.481	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.933	-0.979	24.886	-10.767	-10.767	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.037	-0.008	18.177	-0.319	-0.319	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.083	-0.046	22.308	0.701	0.701	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.877	-0.959	19.792	-16.118	-16.118	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.044	0.040	14.814	0.291	0.291	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.033	0.025	16.936	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.875	0.931	18.201	13.643	13.643	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.006	0.000	18.612	0.671	0.671	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.023	-0.006	19.599	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.733	-0.820	14.166	-20.072	-20.072	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.040	-0.026	14.770	-1.082	-1.082	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.020	-0.009	16.194	0.801	0.801	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.001	-0.003	16.654	-0.659	-0.659	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.017	0.022	16.095	0.674	0.674	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.015	0.001	19.472	0.094	0.094	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.001	-0.006	18.402	0.062	0.062	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.913	-0.962	22.411	-11.430	-11.430	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.014	-0.015	24.408	0.582	0.582	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.085	-0.039	23.624	-0.468	-0.468	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.029	0.029	18.517	0.351	0.351	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.886	0.930	21.532	12.027	12.027	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.860	-0.915	16.075	-15.392	-15.392	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.003	-0.003	18.148	0.240	0.240	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.031	-0.004	16.514	-0.771	-0.771	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.028	-0.013	12.342	0.334	0.334	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.941	-0.969	16.697	-12.296	-12.296	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.003	-0.003	16.026	-0.931	-0.931	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.007	0.007	16.632	0.765	0.765	0.000	0.000	0.000	0.000
106	A	107	LYS	1	1.003	0.995	18.285	11.713	11.713	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.037	-0.001	20.642	-0.404	-0.404	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.981	-0.975	22.068	-11.511	-11.511	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.831	-0.898	18.101	-14.352	-14.352	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.007	-0.026	20.240	-0.203	-0.203	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.035	-0.020	16.303	-0.066	-0.066	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.034	-0.035	15.225	-0.599	-0.599	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.036	0.002	17.563	0.197	0.197	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.005	-0.011	17.505	-0.714	-0.714	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.923	-0.962	16.029	-14.700	-14.700	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.093	-0.047	14.261	0.119	0.119	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.026	-0.012	12.184	-1.080	-1.080	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.016	0.006	9.300	0.819	0.819	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.064	-0.032	6.771	-1.164	-1.164	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.010	0.016	2.507	0.200	1.324	1.072	-0.355	-1.840	0.002
121	A	122	LEU	0	-0.016	-0.025	2.984	-3.949	-2.540	0.508	-0.498	-1.419	-0.005
122	A	123	GLY	0	0.004	0.000	2.622	-0.010	1.171	1.586	-0.715	-2.051	-0.009
123	A	124	TRP	0	-0.003	-0.015	3.158	-6.002	-5.185	0.207	-0.174	-0.850	-0.004
124	A	125	GLY	0	0.046	0.027	3.316	6.110	6.603	0.024	-0.165	-0.353	-0.001
125	A	126	ASN	0	-0.037	-0.036	2.911	-9.599	-7.814	0.312	-1.100	-0.998	-0.011
126	A	127	THR	0	0.022	0.006	1.951	-28.933	-28.743	5.921	-3.195	-2.915	-0.040
127	A	128	SER	0	-0.008	-0.017	4.036	5.934	6.083	-0.001	-0.024	-0.125	0.000
128	A	129	GLU	-1	-0.710	-0.836	6.320	-26.406	-26.406	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.049	-0.029	8.123	2.466	2.466	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.036	-0.004	7.968	2.852	2.852	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.030	-0.016	7.954	1.897	1.897	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.060	0.018	5.756	-6.483	-6.483	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.010	0.015	4.111	4.093	4.175	-0.001	-0.010	-0.071	0.000
134	A	135	ASP	-1	-0.795	-0.875	5.916	-22.817	-22.817	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.046	-0.026	8.368	4.056	4.056	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.026	0.009	4.949	-4.834	-4.834	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.021	-0.016	2.211	0.655	1.060	3.055	-1.104	-2.355	-0.003
138	A	139	LYS	1	0.966	0.980	2.794	21.865	23.841	0.482	-0.977	-1.481	-0.013
139	A	140	ALA	0	0.031	0.011	2.576	-0.836	-0.202	1.592	-0.520	-1.706	-0.002
140	A	141	THR	0	-0.058	-0.031	3.745	2.422	2.506	0.005	0.045	-0.135	0.000
141	A	142	VAL	0	0.021	0.015	5.708	-0.223	-0.223	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.011	0.006	8.352	0.847	0.847	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.040	0.012	12.105	-0.652	-0.652	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.060	-0.045	13.425	0.836	0.836	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.046	0.020	15.874	0.470	0.470	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.763	-0.890	18.989	-14.123	-14.123	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.935	-0.959	20.831	-12.354	-12.354	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.005	-0.011	17.020	-0.030	-0.030	0.000	0.000	0.000	0.000
149		164	CYS	0	0.003	0.017	11.978	-1.419	-1.419	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.918	0.973	17.948	12.055	12.055	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.099	-0.059	21.241	0.246	0.246	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.016	0.023	16.783	0.066	0.066	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.001	-0.019	12.560	0.141	0.141	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.018	-0.015	19.406	0.376	0.376	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.948	-0.991	19.650	-14.745	-14.745	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.051	-0.040	16.511	-0.278	-0.278	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.019	0.002	19.521	0.792	0.792	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.014	0.000	19.741	-0.566	-0.566	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.944	-0.975	20.820	-11.778	-11.778	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.030	-0.012	19.412	0.063	0.063	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.073	-0.013	15.630	-0.979	-0.979	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.001	0.003	12.595	1.016	1.016	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.027	0.019	9.058	1.187	1.187	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.042	0.024	9.249	-2.384	-2.384	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.003	-0.001	10.253	1.988	1.988	0.000	0.000	0.000	0.000
166	A	168	PRO	0	0.013	0.001	12.339	-0.487	-0.487	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.918	-0.971	14.740	-16.215	-16.215	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.028	0.004	10.818	-0.451	-0.451	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.032	-0.034	9.138	0.816	0.816	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.050	-0.037	4.553	-2.257	-2.174	-0.001	-0.008	-0.074	0.000
171	A	173	ASP	-1	-0.778	-0.874	3.869	-32.260	-31.971	-0.001	-0.059	-0.230	0.000
172	A	174	THR	0	-0.056	-0.010	2.319	-17.331	-14.802	4.415	-3.099	-3.845	-0.024
173		199	CYS	0	-0.099	-0.031	3.016	8.667	9.079	0.039	0.232	-0.683	-0.002
174	A	176	GLN	0	0.090	0.008	4.514	-0.851	-0.719	-0.001	-0.003	-0.128	0.000
175	A	177	GLY	0	-0.047	0.003	5.255	-6.253	-6.253	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.736	-0.849	1.795	-126.021	-126.049	15.193	-7.968	-7.197	-0.096
177	A	179	SER	0	-0.013	-0.020	4.927	3.131	3.198	-0.001	-0.008	-0.058	0.000
178	A	180	GLY	0	0.017	-0.001	8.090	0.558	0.558	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.016	-0.002	5.888	2.087	2.087	0.000	0.000	0.000	0.000
180	A	182	PRO	0	-0.050	-0.015	5.662	1.336	1.336	0.000	0.000	0.000	0.000
181	A	183	MET	0	0.039	0.031	5.478	-3.717	-3.717	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.018	-0.013	7.862	2.484	2.484	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.046	0.017	10.438	-0.605	-0.605	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.054	-0.034	13.278	0.523	0.523	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.022	-0.017	14.399	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.892	0.963	14.977	14.407	14.407	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.008	0.009	10.234	-0.917	-0.917	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.017	0.006	11.712	1.049	1.049	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.015	0.011	10.860	0.948	0.948	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.018	0.009	9.482	-0.912	-0.912	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.006	-0.002	4.926	2.147	2.147	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.033	-0.035	7.927	1.059	1.059	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.047	0.002	10.777	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.055	0.025	10.827	-0.747	-0.747	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.904	-0.943	11.866	-17.330	-17.330	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.049	-0.031	11.165	0.040	0.040	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.042	-0.022	6.502	0.948	0.948	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.849	0.907	8.294	24.209	24.209	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.023	0.010	12.044	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.041	-0.017	14.730	0.527	0.527	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.756	0.886	13.129	18.162	18.162	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.018	0.011	10.955	-1.871	-1.871	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.115	0.081	8.140	0.587	0.587	0.000	0.000	0.000	0.000
204	A	207	VAL	0	-0.014	-0.024	9.199	2.105	2.105	0.000	0.000	0.000	0.000
205	A	208	TYR	0	-0.007	-0.016	5.142	-0.804	-0.804	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.038	0.015	11.232	1.730	1.730	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.904	0.953	13.394	14.085	14.085	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.006	0.005	13.591	0.916	0.916	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.004	-0.007	16.341	0.755	0.755	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.036	-0.021	19.163	0.724	0.724	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.006	-0.003	17.808	0.316	0.316	0.000	0.000	0.000	0.000
212	A	215	TYR	0	-0.018	0.000	20.433	0.093	0.093	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.849	-0.931	21.576	-10.737	-10.737	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.005	-0.001	22.210	0.099	0.099	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.001	-0.005	17.417	-0.098	-0.098	0.000	0.000	0.000	0.000
216	A	219	MET	0	0.000	-0.011	21.473	-0.171	-0.171	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-1.001	-0.988	23.541	-10.037	-10.037	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.008	0.004	22.429	0.204	0.204	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.055	-0.021	19.016	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	223	ASN	0	-0.066	-0.057	22.976	0.178	0.178	0.000	0.000	0.000	0.000
221	A	0	NME	0	-0.006	0.016	26.064	0.124	0.124	0.000	0.000	0.000	0.000

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