FMO DATABASE

FMODB ID: VRM81

Calculation Name: 4EJS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EJS

Chain ID: A

ChEMBL ID:

UniProt ID: Q02884

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	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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2875746.988109
FMO2-HF: Nuclear repulsion	2787102.891246
FMO2-HF: Total energy	-88644.096863
FMO2-MP2: Total energy	-88902.953241

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:67:GLY)

Summations of interaction energy for fragment #1(A:67:GLY)

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.
-1.459	2.658	0.76	-2.214	-2.663	0.001

Interaction energy analysis for fragmet #1(A:67:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.010

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	69	ASP	-1	-0.832	-0.897	3.816	-1.406	-0.068	-0.013	-0.716	-0.609	0.002
4	A	70	SER	0	0.038	0.011	7.177	0.181	0.181	0.000	0.000	0.000	0.000
5	A	71	SER	0	-0.114	-0.043	9.447	0.121	0.121	0.000	0.000	0.000	0.000
6	A	72	HIS	0	0.059	0.016	9.219	0.062	0.062	0.000	0.000	0.000	0.000
7	A	73	VAL	0	-0.029	-0.031	11.649	0.055	0.055	0.000	0.000	0.000	0.000
8	A	74	GLY	0	0.003	0.001	13.251	0.031	0.031	0.000	0.000	0.000	0.000
9	A	75	VAL	0	-0.043	-0.024	8.770	0.052	0.052	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.885	0.942	12.072	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	77	PRO	0	-0.003	0.005	13.578	0.027	0.027	0.000	0.000	0.000	0.000
12	A	78	SER	0	-0.016	-0.015	14.912	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	79	PRO	0	0.008	-0.008	17.586	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	80	ALA	0	0.000	0.017	20.674	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	81	THR	0	-0.062	-0.039	16.163	0.008	0.008	0.000	0.000	0.000	0.000
16	A	82	SER	0	0.035	0.024	14.932	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	83	GLN	0	-0.024	-0.013	12.390	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	84	PRO	0	0.043	0.020	8.190	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	85	THR	0	-0.011	0.005	11.132	0.048	0.048	0.000	0.000	0.000	0.000
20	A	86	THR	0	0.049	0.026	12.576	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	87	SER	0	-0.006	0.003	14.426	0.007	0.007	0.000	0.000	0.000	0.000
22	A	88	THR	0	-0.003	-0.062	17.882	0.005	0.005	0.000	0.000	0.000	0.000
23	A	89	GLY	0	-0.019	-0.024	19.955	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	90	SER	0	-0.034	-0.010	21.768	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	91	ALA	0	0.037	0.017	24.296	0.005	0.005	0.000	0.000	0.000	0.000
26	A	92	ASP	-1	-0.877	-0.935	25.435	0.039	0.039	0.000	0.000	0.000	0.000
27	A	93	LEU	0	0.062	0.027	23.117	0.005	0.005	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.736	-0.810	20.851	0.081	0.081	0.000	0.000	0.000	0.000
29	A	95	SER	0	-0.095	-0.074	22.610	0.006	0.006	0.000	0.000	0.000	0.000
30	A	96	ILE	0	0.024	0.019	25.113	0.003	0.003	0.000	0.000	0.000	0.000
31	A	97	LEU	0	0.001	0.011	19.863	0.006	0.006	0.000	0.000	0.000	0.000
32	A	98	GLY	0	-0.029	-0.020	22.786	0.009	0.009	0.000	0.000	0.000	0.000
33	A	99	HIS	0	-0.021	0.002	17.860	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	100	MET	0	-0.017	-0.005	18.749	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	101	GLY	0	0.039	0.043	17.818	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	102	LEU	0	-0.017	-0.011	15.442	0.004	0.004	0.000	0.000	0.000	0.000
37	A	103	PRO	0	-0.037	-0.035	13.556	0.012	0.012	0.000	0.000	0.000	0.000
38	A	104	LEU	0	-0.005	-0.013	7.211	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	105	GLY	0	0.041	0.015	10.448	0.012	0.012	0.000	0.000	0.000	0.000
40	A	106	ASN	0	-0.067	-0.017	11.055	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	107	SER	0	-0.019	-0.025	14.740	0.007	0.007	0.000	0.000	0.000	0.000
42	A	108	VAL	0	-0.014	-0.007	17.567	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	109	LEU	0	-0.010	0.001	20.951	0.003	0.003	0.000	0.000	0.000	0.000
44	A	110	VAL	0	-0.006	-0.017	24.156	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.796	-0.883	26.733	0.078	0.078	0.000	0.000	0.000	0.000
46	A	112	GLU	-1	-0.776	-0.908	30.311	0.050	0.050	0.000	0.000	0.000	0.000
47	A	113	GLN	0	-0.023	-0.016	33.209	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	114	SER	0	-0.024	-0.040	36.300	0.000	0.000	0.000	0.000	0.000	0.000
49	A	115	THR	0	-0.078	-0.051	37.905	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.012	0.033	35.563	0.001	0.001	0.000	0.000	0.000	0.000
51	A	117	GLU	-1	-0.741	-0.876	32.524	0.039	0.039	0.000	0.000	0.000	0.000
52	A	118	PHE	0	0.023	0.017	32.381	0.001	0.001	0.000	0.000	0.000	0.000
53	A	119	HIS	0	0.038	0.011	29.122	0.006	0.006	0.000	0.000	0.000	0.000
54	A	120	SER	0	-0.107	-0.074	27.805	0.007	0.007	0.000	0.000	0.000	0.000
55	A	121	ILE	0	-0.004	-0.003	28.253	0.000	0.000	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.038	0.021	25.455	0.000	0.000	0.000	0.000	0.000	0.000
57	A	123	GLY	0	0.030	0.018	23.712	0.007	0.007	0.000	0.000	0.000	0.000
58	A	124	LYS	1	0.791	0.888	23.166	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	125	LEU	0	0.018	0.019	24.016	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	126	PHE	0	0.042	0.026	16.282	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.049	-0.038	19.182	0.005	0.005	0.000	0.000	0.000	0.000
62	A	128	ALA	0	0.015	0.001	19.932	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	129	GLN	0	0.006	-0.012	18.205	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	130	GLY	0	0.010	0.001	16.299	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	131	ILE	0	-0.035	-0.008	16.675	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	132	VAL	0	0.008	-0.004	19.273	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	133	HIS	0	-0.035	0.002	14.960	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	134	ASN	0	-0.003	0.005	15.272	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.701	0.836	16.433	0.014	0.014	0.000	0.000	0.000	0.000
70	A	136	ILE	0	0.017	0.017	18.434	0.009	0.009	0.000	0.000	0.000	0.000
71	A	145	ARG	1	0.938	0.974	15.021	0.179	0.179	0.000	0.000	0.000	0.000
72	A	146	ASN	0	-0.077	-0.054	11.073	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	147	GLY	0	0.115	0.031	12.675	0.004	0.004	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.878	-0.911	10.601	-0.268	-0.268	0.000	0.000	0.000	0.000
75	A	149	THR	0	-0.055	-0.039	10.706	0.009	0.009	0.000	0.000	0.000	0.000
76	A	150	HIS	0	-0.014	-0.014	12.517	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	151	VAL	0	0.023	0.020	14.003	0.059	0.059	0.000	0.000	0.000	0.000
78	A	152	ILE	0	0.011	0.002	13.752	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.018	-0.009	17.890	0.008	0.008	0.000	0.000	0.000	0.000
80	A	154	LEU	0	0.001	0.011	21.471	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	155	SER	0	0.020	-0.019	23.282	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	156	LEU	0	0.007	-0.001	26.822	0.000	0.000	0.000	0.000	0.000	0.000
83	A	157	ASN	0	0.015	0.010	29.578	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	158	GLN	0	0.021	-0.004	27.296	0.006	0.006	0.000	0.000	0.000	0.000
85	A	159	MET	0	-0.041	-0.019	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	160	PHE	0	0.038	0.018	23.314	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	161	ALA	0	0.017	-0.005	25.406	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	162	LYS	1	0.879	0.934	26.738	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	163	GLU	-1	-0.786	-0.862	29.531	0.018	0.018	0.000	0.000	0.000	0.000
90	A	164	LEU	0	-0.069	-0.019	23.559	0.002	0.002	0.000	0.000	0.000	0.000
91	A	165	PRO	0	0.021	0.019	26.493	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	166	GLY	0	0.017	0.010	27.122	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	167	ILE	0	-0.044	-0.025	25.303	0.002	0.002	0.000	0.000	0.000	0.000
94	A	168	TYR	0	-0.034	-0.018	28.253	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	235	LYS	1	0.850	0.891	18.925	0.066	0.066	0.000	0.000	0.000	0.000
96	A	236	ASP	-1	-0.840	-0.888	20.189	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	237	TYR	0	-0.048	-0.037	15.142	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	238	ASN	0	-0.015	-0.021	18.726	0.008	0.008	0.000	0.000	0.000	0.000
99	A	239	HIS	0	0.002	0.019	20.388	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	240	GLN	0	0.045	0.022	24.319	0.006	0.006	0.000	0.000	0.000	0.000
101	A	241	PHE	0	-0.018	-0.013	22.696	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	242	ASP	-1	-0.704	-0.822	28.445	0.010	0.010	0.000	0.000	0.000	0.000
103	A	243	ILE	0	-0.034	-0.011	30.911	0.000	0.000	0.000	0.000	0.000	0.000
104	A	244	THR	0	-0.070	-0.049	32.663	0.000	0.000	0.000	0.000	0.000	0.000
105	A	245	THR	0	-0.039	-0.020	32.856	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	246	ARG	1	0.785	0.868	30.936	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	247	LEU	0	0.001	-0.005	23.953	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	248	MET	0	-0.016	-0.016	28.552	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	249	PRO	0	0.014	0.027	25.833	0.001	0.001	0.000	0.000	0.000	0.000
110	A	250	ALA	0	0.035	0.001	26.794	0.003	0.003	0.000	0.000	0.000	0.000
111	A	251	PRO	0	0.001	-0.003	22.574	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	252	ILE	0	-0.007	0.006	21.946	0.005	0.005	0.000	0.000	0.000	0.000
113	A	253	ALA	0	0.012	0.002	21.435	0.005	0.005	0.000	0.000	0.000	0.000
114	A	254	SER	0	-0.014	-0.008	17.832	0.012	0.012	0.000	0.000	0.000	0.000
115	A	255	GLU	-1	-0.775	-0.861	16.758	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	256	LEU	0	-0.016	-0.006	17.487	0.017	0.017	0.000	0.000	0.000	0.000
117	A	257	THR	0	0.000	0.002	17.348	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	258	PHE	0	-0.026	-0.005	20.127	0.015	0.015	0.000	0.000	0.000	0.000
119	A	259	ILE	0	-0.011	-0.005	18.687	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	260	ALA	0	0.037	0.020	23.198	0.001	0.001	0.000	0.000	0.000	0.000
121	A	261	PRO	0	0.020	0.009	26.232	0.005	0.005	0.000	0.000	0.000	0.000
122	A	262	THR	0	0.002	0.002	27.482	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	263	GLN	0	-0.072	-0.043	24.494	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	264	PRO	0	0.045	0.010	27.586	0.004	0.004	0.000	0.000	0.000	0.000
125	A	265	VAL	0	0.104	0.059	23.957	0.006	0.006	0.000	0.000	0.000	0.000
126	A	266	SER	0	-0.003	-0.008	23.297	0.011	0.011	0.000	0.000	0.000	0.000
127	A	267	THR	0	-0.044	-0.016	22.228	0.006	0.006	0.000	0.000	0.000	0.000
128	A	268	ILE	0	0.056	0.032	21.387	0.007	0.007	0.000	0.000	0.000	0.000
129	A	269	LEU	0	0.007	0.012	18.694	0.016	0.016	0.000	0.000	0.000	0.000
130	A	270	SER	0	-0.022	0.002	17.420	0.029	0.029	0.000	0.000	0.000	0.000
131	A	271	GLN	0	0.019	0.010	17.355	0.015	0.015	0.000	0.000	0.000	0.000
132	A	272	ILE	0	0.052	0.038	14.730	0.007	0.007	0.000	0.000	0.000	0.000
133	A	273	GLU	-1	-0.728	-0.830	11.879	0.413	0.413	0.000	0.000	0.000	0.000
134	A	274	GLN	0	-0.021	-0.008	12.515	0.031	0.031	0.000	0.000	0.000	0.000
135	A	275	THR	0	-0.030	-0.043	13.343	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	276	ILE	0	0.025	0.009	8.576	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	277	LYS	1	0.839	0.915	8.614	-0.179	-0.179	0.000	0.000	0.000	0.000
138	A	278	ARG	1	0.890	0.961	8.948	-0.172	-0.172	0.000	0.000	0.000	0.000
139	A	279	ASN	0	-0.106	-0.042	9.889	-0.149	-0.149	0.000	0.000	0.000	0.000
140	A	280	ASP	-1	-0.760	-0.885	3.777	0.348	0.566	0.002	-0.072	-0.148	0.000
141	A	281	LYS	1	0.823	0.915	4.212	1.024	1.196	-0.001	-0.051	-0.121	0.000
142	A	282	LYS	1	0.812	0.918	5.065	-0.040	0.018	-0.001	-0.007	-0.050	0.000
143	A	283	LEU	0	-0.018	-0.010	7.675	0.351	0.351	0.000	0.000	0.000	0.000
144	A	284	ILE	0	-0.028	-0.023	8.854	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	285	ARG	1	0.817	0.941	11.055	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	286	ILE	0	0.009	0.005	13.809	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	287	VAL	0	0.023	0.011	16.625	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	288	ILE	0	-0.022	-0.020	20.176	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	289	PRO	0	-0.003	-0.005	23.129	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	290	SER	0	-0.003	-0.002	26.015	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	291	LEU	0	0.037	0.019	24.672	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	292	LEU	0	-0.020	-0.015	28.066	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	293	HIS	0	0.087	0.051	31.146	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	294	PRO	0	0.060	0.013	33.214	0.001	0.001	0.000	0.000	0.000	0.000
155	A	295	ALA	0	-0.047	-0.010	35.921	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	296	MET	0	-0.070	-0.028	29.621	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	297	TYR	0	0.014	0.012	26.660	0.007	0.007	0.000	0.000	0.000	0.000
158	A	298	PRO	0	0.037	0.013	31.887	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	299	PRO	0	0.092	0.037	34.484	0.003	0.003	0.000	0.000	0.000	0.000
160	A	300	LYS	1	0.858	0.914	32.990	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	301	MET	0	-0.025	-0.001	28.177	0.004	0.004	0.000	0.000	0.000	0.000
162	A	302	PHE	0	-0.012	-0.018	31.523	0.006	0.006	0.000	0.000	0.000	0.000
163	A	303	GLU	-1	-0.876	-0.896	33.952	0.065	0.065	0.000	0.000	0.000	0.000
164	A	304	SER	0	0.046	-0.003	32.182	0.004	0.004	0.000	0.000	0.000	0.000
165	A	305	SER	0	-0.069	-0.053	30.056	0.008	0.008	0.000	0.000	0.000	0.000
166	A	306	GLU	-1	-0.861	-0.908	28.638	0.081	0.081	0.000	0.000	0.000	0.000
167	A	307	ILE	0	0.031	0.022	26.906	0.011	0.011	0.000	0.000	0.000	0.000
168	A	308	ILE	0	0.014	-0.002	26.353	0.011	0.011	0.000	0.000	0.000	0.000
169	A	309	GLY	0	0.043	0.035	25.088	0.012	0.012	0.000	0.000	0.000	0.000
170	A	310	LEU	0	-0.040	-0.036	22.214	0.015	0.015	0.000	0.000	0.000	0.000
171	A	311	MET	0	-0.016	-0.008	21.342	0.018	0.018	0.000	0.000	0.000	0.000
172	A	312	HIS	0	0.016	0.012	20.904	0.026	0.026	0.000	0.000	0.000	0.000
173	A	313	GLY	0	0.012	0.002	19.228	0.022	0.022	0.000	0.000	0.000	0.000
174	A	314	VAL	0	-0.001	-0.022	17.280	0.035	0.035	0.000	0.000	0.000	0.000
175	A	315	ARG	1	0.864	0.923	16.062	-0.168	-0.168	0.000	0.000	0.000	0.000
176	A	316	SER	0	-0.030	-0.023	15.609	0.053	0.053	0.000	0.000	0.000	0.000
177	A	317	LEU	0	-0.031	-0.016	12.567	0.051	0.051	0.000	0.000	0.000	0.000
178	A	318	VAL	0	-0.021	-0.004	11.168	0.138	0.138	0.000	0.000	0.000	0.000
179	A	319	LYS	1	0.815	0.885	10.904	-0.242	-0.242	0.000	0.000	0.000	0.000
180	A	320	LYS	1	0.850	0.934	9.315	-0.324	-0.324	0.000	0.000	0.000	0.000
181	A	321	TYR	0	-0.057	-0.052	5.761	-0.122	-0.122	0.000	0.000	0.000	0.000
182	A	322	TYR	0	0.058	0.017	7.340	0.187	0.187	0.000	0.000	0.000	0.000
183	A	323	GLU	-1	-0.923	-0.957	2.575	3.713	5.160	0.697	-0.951	-1.192	-0.004
184	A	324	ARG	1	0.731	0.846	3.388	-5.595	-4.711	0.076	-0.417	-0.543	0.003
185	A	325	VAL	0	0.009	0.024	6.134	-0.288	-0.288	0.000	0.000	0.000	0.000
186	A	326	VAL	0	-0.012	0.013	9.571	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	327	LEU	0	-0.030	-0.013	12.908	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	328	PHE	0	0.044	0.030	16.474	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	329	ALA	0	-0.019	-0.015	19.843	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	330	SER	0	0.070	0.046	23.081	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	331	ILE	0	-0.058	-0.032	26.724	0.002	0.002	0.000	0.000	0.000	0.000
192	A	332	SER	0	0.037	0.030	29.843	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	333	ILE	0	0.010	-0.016	31.798	0.000	0.000	0.000	0.000	0.000	0.000
194	A	334	ASP	-1	-0.831	-0.897	35.140	0.046	0.046	0.000	0.000	0.000	0.000
195	A	335	ILE	0	-0.045	-0.021	34.300	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	336	ILE	0	-0.060	-0.018	32.767	0.002	0.002	0.000	0.000	0.000	0.000
197	A	337	THR	0	0.010	0.008	35.994	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	338	PRO	0	0.092	0.024	36.012	0.004	0.004	0.000	0.000	0.000	0.000
199	A	339	PRO	0	0.005	-0.002	35.427	0.003	0.003	0.000	0.000	0.000	0.000
200	A	340	LEU	0	0.028	0.023	31.385	0.004	0.004	0.000	0.000	0.000	0.000
201	A	341	LEU	0	0.034	0.019	30.767	0.007	0.007	0.000	0.000	0.000	0.000
202	A	342	VAL	0	-0.020	-0.010	30.618	0.006	0.006	0.000	0.000	0.000	0.000
203	A	343	LEU	0	-0.028	-0.018	29.902	0.006	0.006	0.000	0.000	0.000	0.000
204	A	344	LEU	0	0.005	-0.008	27.085	0.010	0.010	0.000	0.000	0.000	0.000
205	A	345	ARG	1	0.758	0.831	25.809	-0.070	-0.070	0.000	0.000	0.000	0.000
206	A	346	ASN	0	-0.050	-0.010	25.450	0.010	0.010	0.000	0.000	0.000	0.000
207	A	347	MET	0	-0.047	-0.015	22.307	0.014	0.014	0.000	0.000	0.000	0.000
208	A	348	PHE	0	0.015	0.008	20.743	0.026	0.026	0.000	0.000	0.000	0.000
209	A	349	ASP	-1	-0.847	-0.888	17.284	0.255	0.255	0.000	0.000	0.000	0.000
210	A	350	SER	0	-0.033	-0.014	20.418	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	351	VAL	0	0.011	0.012	22.786	0.007	0.007	0.000	0.000	0.000	0.000
212	A	352	ILE	0	0.009	0.007	24.112	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	353	ASN	0	-0.035	-0.008	27.766	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	354	LEU	0	0.018	0.013	29.470	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	355	GLU	-1	-0.796	-0.901	33.011	0.039	0.039	0.000	0.000	0.000	0.000
216	A	356	PRO	0	-0.003	0.024	36.760	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	357	PHE	0	-0.058	-0.041	38.542	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	358	ASN	0	-0.054	-0.048	40.416	0.001	0.001	0.000	0.000	0.000	0.000
219	A	359	GLN	0	-0.084	-0.023	38.103	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	360	GLU	-1	-0.879	-0.939	35.848	0.027	0.027	0.000	0.000	0.000	0.000
221	A	361	MET	0	-0.018	-0.012	31.855	0.003	0.003	0.000	0.000	0.000	0.000
222	A	362	THR	0	-0.047	-0.018	34.161	0.000	0.000	0.000	0.000	0.000	0.000
223	A	363	GLU	-1	-0.847	-0.945	27.843	0.069	0.069	0.000	0.000	0.000	0.000
224	A	364	PHE	0	-0.052	-0.012	31.699	0.000	0.000	0.000	0.000	0.000	0.000
225	A	365	LEU	0	-0.024	-0.012	25.762	0.004	0.004	0.000	0.000	0.000	0.000
226	A	366	GLU	-1	-0.847	-0.910	28.000	0.075	0.075	0.000	0.000	0.000	0.000
227	A	367	ARG	1	0.907	0.963	22.545	-0.094	-0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:GLY)