FMO DATABASE

FMODB ID: YY362

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2873964.977982
FMO2-HF: Nuclear repulsion	2785322.39493
FMO2-HF: Total energy	-88642.583051
FMO2-MP2: Total energy	-88901.525717

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.
-3.064	0.88	0.543	-2.078	-2.411	0.006

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 : 0.034 / q_NPA : 0.013

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	-0.854	-0.917	3.816	-1.360	-0.117	-0.013	-0.643	-0.588	0.002
4	A	70	SER	0	0.015	0.008	7.176	0.286	0.286	0.000	0.000	0.000	0.000
5	A	71	SER	0	-0.118	-0.043	9.448	0.136	0.136	0.000	0.000	0.000	0.000
6	A	72	HIS	0	0.070	0.041	9.044	0.059	0.059	0.000	0.000	0.000	0.000
7	A	73	VAL	0	-0.024	-0.024	11.650	0.058	0.058	0.000	0.000	0.000	0.000
8	A	74	GLY	0	0.004	-0.014	13.264	0.036	0.036	0.000	0.000	0.000	0.000
9	A	75	VAL	0	-0.029	-0.016	8.705	0.059	0.059	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.896	0.946	12.073	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	77	PRO	0	-0.018	0.001	13.673	0.032	0.032	0.000	0.000	0.000	0.000
12	A	78	SER	0	-0.018	0.008	14.911	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	79	PRO	0	0.001	-0.007	17.586	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	80	ALA	0	0.001	0.010	20.701	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	81	THR	0	-0.041	-0.018	16.140	0.009	0.009	0.000	0.000	0.000	0.000
16	A	82	SER	0	0.024	0.014	14.932	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	83	GLN	0	-0.029	-0.020	12.409	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	84	PRO	0	0.054	0.017	8.379	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	85	THR	0	-0.022	0.013	11.132	0.058	0.058	0.000	0.000	0.000	0.000
20	A	86	THR	0	0.044	0.021	12.381	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	87	SER	0	-0.007	-0.007	14.429	0.008	0.008	0.000	0.000	0.000	0.000
22	A	88	THR	0	0.005	-0.058	17.885	0.006	0.006	0.000	0.000	0.000	0.000
23	A	89	GLY	0	-0.032	-0.027	19.958	0.000	0.000	0.000	0.000	0.000	0.000
24	A	90	SER	0	-0.041	-0.014	21.771	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	91	ALA	0	0.041	0.019	24.299	0.005	0.005	0.000	0.000	0.000	0.000
26	A	92	ASP	-1	-0.873	-0.934	25.437	0.045	0.045	0.000	0.000	0.000	0.000
27	A	93	LEU	0	0.073	0.030	22.807	0.005	0.005	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.727	-0.809	20.638	0.094	0.094	0.000	0.000	0.000	0.000
29	A	95	SER	0	-0.100	-0.070	22.612	0.006	0.006	0.000	0.000	0.000	0.000
30	A	96	ILE	0	0.019	0.017	25.115	0.003	0.003	0.000	0.000	0.000	0.000
31	A	97	LEU	0	-0.030	-0.006	19.719	0.006	0.006	0.000	0.000	0.000	0.000
32	A	98	GLY	0	-0.052	-0.014	22.787	0.009	0.009	0.000	0.000	0.000	0.000
33	A	99	HIS	0	-0.042	-0.031	17.807	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	100	MET	0	-0.016	-0.014	18.750	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	101	GLY	0	0.038	0.037	17.821	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	102	LEU	0	-0.021	-0.016	15.392	0.004	0.004	0.000	0.000	0.000	0.000
37	A	103	PRO	0	-0.034	-0.028	13.557	0.013	0.013	0.000	0.000	0.000	0.000
38	A	104	LEU	0	-0.008	-0.021	7.172	0.002	0.002	0.000	0.000	0.000	0.000
39	A	105	GLY	0	0.018	0.007	10.460	0.017	0.017	0.000	0.000	0.000	0.000
40	A	106	ASN	0	-0.077	-0.024	11.056	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	107	SER	0	-0.032	-0.031	14.742	0.008	0.008	0.000	0.000	0.000	0.000
42	A	108	VAL	0	-0.007	-0.002	17.569	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	109	LEU	0	-0.017	-0.003	20.953	0.004	0.004	0.000	0.000	0.000	0.000
44	A	110	VAL	0	-0.005	-0.014	24.159	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.813	-0.912	26.736	0.093	0.093	0.000	0.000	0.000	0.000
46	A	112	GLU	-1	-0.761	-0.894	30.314	0.058	0.058	0.000	0.000	0.000	0.000
47	A	113	GLN	0	-0.050	-0.030	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	114	SER	0	-0.021	-0.041	36.303	0.000	0.000	0.000	0.000	0.000	0.000
49	A	115	THR	0	-0.091	-0.057	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.005	0.053	35.467	0.001	0.001	0.000	0.000	0.000	0.000
51	A	117	GLU	-1	-0.887	-0.992	33.212	0.044	0.044	0.000	0.000	0.000	0.000
52	A	118	PHE	0	0.036	0.023	32.385	0.002	0.002	0.000	0.000	0.000	0.000
53	A	119	HIS	0	0.054	0.017	29.058	0.008	0.008	0.000	0.000	0.000	0.000
54	A	120	SER	0	-0.086	-0.038	27.809	0.007	0.007	0.000	0.000	0.000	0.000
55	A	121	ILE	0	0.024	0.004	28.257	0.001	0.001	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.035	0.022	25.478	0.000	0.000	0.000	0.000	0.000	0.000
57	A	123	GLY	0	0.045	0.019	23.710	0.008	0.008	0.000	0.000	0.000	0.000
58	A	124	LYS	1	0.875	0.938	23.171	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	125	LEU	0	0.015	0.022	24.021	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	126	PHE	0	0.057	0.037	16.447	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.040	-0.025	19.187	0.006	0.006	0.000	0.000	0.000	0.000
62	A	128	ALA	0	0.014	0.002	19.937	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	129	GLN	0	0.008	-0.004	18.198	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	130	GLY	0	0.003	0.003	16.278	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	131	ILE	0	-0.010	0.013	16.679	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	132	VAL	0	0.009	-0.004	19.278	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	133	HIS	0	-0.043	0.006	14.917	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	134	ASN	0	0.026	0.019	14.969	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.732	0.875	16.433	0.013	0.013	0.000	0.000	0.000	0.000
70	A	136	ILE	0	0.010	0.011	18.408	0.010	0.010	0.000	0.000	0.000	0.000
71	A	145	ARG	1	0.940	0.977	15.120	0.210	0.210	0.000	0.000	0.000	0.000
72	A	146	ASN	0	-0.102	-0.088	10.939	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	147	GLY	0	0.135	0.040	12.663	0.005	0.005	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.923	-0.928	10.534	-0.347	-0.347	0.000	0.000	0.000	0.000
75	A	149	THR	0	-0.070	-0.063	10.706	0.011	0.011	0.000	0.000	0.000	0.000
76	A	150	HIS	0	-0.044	-0.024	12.555	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	151	VAL	0	0.024	0.018	13.950	0.067	0.067	0.000	0.000	0.000	0.000
78	A	152	ILE	0	0.015	0.008	14.015	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.021	-0.013	17.890	0.009	0.009	0.000	0.000	0.000	0.000
80	A	154	LEU	0	-0.010	0.004	21.471	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	155	SER	0	0.017	-0.019	23.282	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	156	LEU	0	0.000	-0.012	26.822	0.000	0.000	0.000	0.000	0.000	0.000
83	A	157	ASN	0	0.016	0.011	29.549	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	158	GLN	0	0.015	-0.004	27.637	0.008	0.008	0.000	0.000	0.000	0.000
85	A	159	MET	0	-0.043	-0.018	28.903	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	160	PHE	0	0.028	0.015	23.225	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	161	ALA	0	0.027	-0.003	25.352	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	162	LYS	1	0.884	0.939	26.685	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	163	GLU	-1	-0.790	-0.865	29.547	0.023	0.023	0.000	0.000	0.000	0.000
90	A	164	LEU	0	-0.081	-0.028	23.599	0.002	0.002	0.000	0.000	0.000	0.000
91	A	165	PRO	0	0.021	0.018	26.518	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	166	GLY	0	0.001	0.007	27.126	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	167	ILE	0	-0.065	-0.043	25.541	0.003	0.003	0.000	0.000	0.000	0.000
94	A	168	TYR	0	-0.007	0.006	28.257	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	235	LYS	1	0.811	0.863	18.848	0.081	0.081	0.000	0.000	0.000	0.000
96	A	236	ASP	-1	-0.804	-0.862	20.155	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	237	TYR	0	-0.034	-0.032	15.054	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	238	ASN	0	-0.016	-0.015	18.729	0.008	0.008	0.000	0.000	0.000	0.000
99	A	239	HIS	0	-0.011	0.002	20.422	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	240	GLN	0	0.039	0.017	24.322	0.007	0.007	0.000	0.000	0.000	0.000
101	A	241	PHE	0	-0.029	-0.014	22.660	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	242	ASP	-1	-0.808	-0.907	28.448	0.012	0.012	0.000	0.000	0.000	0.000
103	A	243	ILE	0	-0.012	-0.011	31.047	0.000	0.000	0.000	0.000	0.000	0.000
104	A	244	THR	0	-0.006	-0.005	32.667	0.000	0.000	0.000	0.000	0.000	0.000
105	A	245	THR	0	-0.040	0.010	32.211	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	246	ARG	1	0.827	0.885	30.942	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	247	LEU	0	0.008	0.000	24.032	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	248	MET	0	-0.015	-0.016	28.556	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	249	PRO	0	0.000	0.018	26.326	0.001	0.001	0.000	0.000	0.000	0.000
110	A	250	ALA	0	0.037	0.004	26.738	0.003	0.003	0.000	0.000	0.000	0.000
111	A	251	PRO	0	0.007	0.003	22.628	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	252	ILE	0	0.005	0.018	21.747	0.005	0.005	0.000	0.000	0.000	0.000
113	A	253	ALA	0	0.010	-0.003	21.384	0.006	0.006	0.000	0.000	0.000	0.000
114	A	254	SER	0	-0.040	-0.020	17.866	0.013	0.013	0.000	0.000	0.000	0.000
115	A	255	GLU	-1	-0.804	-0.904	16.709	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	256	LEU	0	-0.018	-0.009	17.434	0.020	0.020	0.000	0.000	0.000	0.000
117	A	257	THR	0	-0.015	-0.005	17.042	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	258	PHE	0	-0.016	-0.006	20.081	0.017	0.017	0.000	0.000	0.000	0.000
119	A	259	ILE	0	0.003	0.000	18.809	0.000	0.000	0.000	0.000	0.000	0.000
120	A	260	ALA	0	0.032	0.015	23.181	0.001	0.001	0.000	0.000	0.000	0.000
121	A	261	PRO	0	0.019	0.007	26.232	0.006	0.006	0.000	0.000	0.000	0.000
122	A	262	THR	0	0.000	-0.002	27.482	0.000	0.000	0.000	0.000	0.000	0.000
123	A	263	GLN	0	-0.050	-0.022	24.878	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	264	PRO	0	0.029	0.008	27.655	0.004	0.004	0.000	0.000	0.000	0.000
125	A	265	VAL	0	0.114	0.066	24.050	0.008	0.008	0.000	0.000	0.000	0.000
126	A	266	SER	0	-0.008	-0.010	23.391	0.014	0.014	0.000	0.000	0.000	0.000
127	A	267	THR	0	-0.027	-0.008	22.318	0.009	0.009	0.000	0.000	0.000	0.000
128	A	268	ILE	0	0.045	0.025	21.248	0.010	0.010	0.000	0.000	0.000	0.000
129	A	269	LEU	0	0.008	0.011	18.586	0.019	0.019	0.000	0.000	0.000	0.000
130	A	270	SER	0	-0.002	0.011	17.514	0.037	0.037	0.000	0.000	0.000	0.000
131	A	271	GLN	0	-0.007	-0.010	17.339	0.009	0.009	0.000	0.000	0.000	0.000
132	A	272	ILE	0	0.032	0.023	14.688	0.007	0.007	0.000	0.000	0.000	0.000
133	A	273	GLU	-1	-0.776	-0.885	12.273	0.516	0.516	0.000	0.000	0.000	0.000
134	A	274	GLN	0	-0.021	-0.017	12.496	0.028	0.028	0.000	0.000	0.000	0.000
135	A	275	THR	0	-0.054	-0.042	13.320	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	276	ILE	0	0.026	0.009	8.623	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	277	LYS	1	0.887	0.944	8.569	-0.231	-0.231	0.000	0.000	0.000	0.000
138	A	278	ARG	1	0.917	0.975	8.931	-0.200	-0.200	0.000	0.000	0.000	0.000
139	A	279	ASN	0	-0.091	-0.039	9.849	-0.171	-0.171	0.000	0.000	0.000	0.000
140	A	280	ASP	-1	-0.798	-0.916	3.915	0.129	0.315	0.000	-0.066	-0.120	0.000
141	A	281	LYS	1	0.896	0.960	4.155	1.214	1.374	-0.001	-0.048	-0.111	0.000
142	A	282	LYS	1	0.834	0.929	5.014	-0.013	0.044	-0.001	-0.007	-0.049	0.000
143	A	283	LEU	0	-0.003	-0.005	7.640	0.400	0.400	0.000	0.000	0.000	0.000
144	A	284	ILE	0	-0.029	-0.018	8.859	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	285	ARG	1	0.828	0.935	11.060	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	286	ILE	0	0.021	0.010	13.921	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	287	VAL	0	0.020	0.011	16.630	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	288	ILE	0	-0.013	-0.023	20.180	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	289	PRO	0	-0.031	-0.020	23.134	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	290	SER	0	0.004	-0.003	26.019	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	291	LEU	0	0.044	0.019	25.390	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	292	LEU	0	-0.025	-0.018	28.070	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	293	HIS	0	0.090	0.059	31.149	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	294	PRO	0	0.062	0.016	33.218	0.001	0.001	0.000	0.000	0.000	0.000
155	A	295	ALA	0	-0.048	-0.015	35.875	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	296	MET	0	-0.063	-0.018	29.352	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	297	TYR	0	0.007	0.007	26.061	0.004	0.004	0.000	0.000	0.000	0.000
158	A	298	PRO	0	0.035	0.014	31.847	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	299	PRO	0	0.095	0.035	34.509	0.004	0.004	0.000	0.000	0.000	0.000
160	A	300	LYS	1	0.972	0.973	33.956	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	301	MET	0	-0.024	0.004	28.384	0.005	0.005	0.000	0.000	0.000	0.000
162	A	302	PHE	0	-0.023	-0.018	31.636	0.007	0.007	0.000	0.000	0.000	0.000
163	A	303	GLU	-1	-0.940	-0.952	34.005	0.074	0.074	0.000	0.000	0.000	0.000
164	A	304	SER	0	0.020	-0.016	32.289	0.005	0.005	0.000	0.000	0.000	0.000
165	A	305	SER	0	-0.009	-0.003	30.169	0.009	0.009	0.000	0.000	0.000	0.000
166	A	306	GLU	-1	-0.916	-0.941	28.747	0.106	0.106	0.000	0.000	0.000	0.000
167	A	307	ILE	0	0.021	0.014	27.284	0.014	0.014	0.000	0.000	0.000	0.000
168	A	308	ILE	0	0.012	0.001	26.469	0.013	0.013	0.000	0.000	0.000	0.000
169	A	309	GLY	0	0.042	0.031	25.201	0.014	0.014	0.000	0.000	0.000	0.000
170	A	310	LEU	0	-0.033	-0.033	22.276	0.019	0.019	0.000	0.000	0.000	0.000
171	A	311	MET	0	-0.019	-0.009	21.389	0.022	0.022	0.000	0.000	0.000	0.000
172	A	312	HIS	0	0.008	0.010	20.959	0.034	0.034	0.000	0.000	0.000	0.000
173	A	313	GLY	0	0.010	-0.002	19.337	0.027	0.027	0.000	0.000	0.000	0.000
174	A	314	VAL	0	-0.001	-0.015	17.288	0.042	0.042	0.000	0.000	0.000	0.000
175	A	315	ARG	1	0.912	0.965	16.163	-0.194	-0.194	0.000	0.000	0.000	0.000
176	A	316	SER	0	-0.049	-0.030	15.615	0.067	0.067	0.000	0.000	0.000	0.000
177	A	317	LEU	0	-0.010	-0.006	12.674	0.063	0.063	0.000	0.000	0.000	0.000
178	A	318	VAL	0	-0.023	-0.002	11.284	0.169	0.169	0.000	0.000	0.000	0.000
179	A	319	LYS	1	0.812	0.886	10.906	-0.284	-0.284	0.000	0.000	0.000	0.000
180	A	320	LYS	1	0.858	0.945	9.451	-0.415	-0.415	0.000	0.000	0.000	0.000
181	A	321	TYR	0	-0.066	-0.042	5.947	-0.091	-0.091	0.000	0.000	0.000	0.000
182	A	322	TYR	0	0.062	0.014	7.343	0.178	0.178	0.000	0.000	0.000	0.000
183	A	323	GLU	-1	-0.962	-0.980	2.544	2.887	4.011	0.478	-0.729	-0.873	-0.001
184	A	324	ARG	1	0.804	0.910	3.451	-6.593	-5.419	0.080	-0.585	-0.670	0.005
185	A	325	VAL	0	0.002	0.020	6.138	-0.330	-0.330	0.000	0.000	0.000	0.000
186	A	326	VAL	0	0.015	0.031	9.575	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	327	LEU	0	-0.047	-0.023	12.911	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	328	PHE	0	0.033	0.032	16.478	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	329	ALA	0	-0.019	-0.018	19.846	0.000	0.000	0.000	0.000	0.000	0.000
190	A	330	SER	0	0.064	0.058	23.085	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	331	ILE	0	-0.034	-0.027	26.727	0.003	0.003	0.000	0.000	0.000	0.000
192	A	332	SER	0	0.043	0.034	29.847	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	333	ILE	0	0.002	-0.018	31.875	0.001	0.001	0.000	0.000	0.000	0.000
194	A	334	ASP	-1	-0.847	-0.909	35.144	0.055	0.055	0.000	0.000	0.000	0.000
195	A	335	ILE	0	-0.039	-0.016	34.170	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	336	ILE	0	-0.043	-0.016	32.751	0.003	0.003	0.000	0.000	0.000	0.000
197	A	337	THR	0	-0.004	0.008	35.998	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	338	PRO	0	0.073	0.014	36.015	0.005	0.005	0.000	0.000	0.000	0.000
199	A	339	PRO	0	0.013	-0.001	35.430	0.004	0.004	0.000	0.000	0.000	0.000
200	A	340	LEU	0	0.038	0.027	31.824	0.005	0.005	0.000	0.000	0.000	0.000
201	A	341	LEU	0	0.014	0.016	30.595	0.008	0.008	0.000	0.000	0.000	0.000
202	A	342	VAL	0	-0.019	-0.011	30.620	0.007	0.007	0.000	0.000	0.000	0.000
203	A	343	LEU	0	-0.025	-0.017	29.879	0.007	0.007	0.000	0.000	0.000	0.000
204	A	344	LEU	0	0.009	-0.005	26.785	0.011	0.011	0.000	0.000	0.000	0.000
205	A	345	ARG	1	0.873	0.912	25.811	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	346	ASN	0	-0.058	-0.011	25.452	0.010	0.010	0.000	0.000	0.000	0.000
207	A	347	MET	0	-0.047	-0.018	22.280	0.017	0.017	0.000	0.000	0.000	0.000
208	A	348	PHE	0	0.014	-0.001	20.746	0.030	0.030	0.000	0.000	0.000	0.000
209	A	349	ASP	-1	-0.842	-0.896	17.230	0.301	0.301	0.000	0.000	0.000	0.000
210	A	350	SER	0	-0.035	-0.018	20.420	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	351	VAL	0	0.012	0.009	22.788	0.008	0.008	0.000	0.000	0.000	0.000
212	A	352	ILE	0	0.023	0.016	24.221	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	353	ASN	0	-0.022	0.006	27.768	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	354	LEU	0	0.009	0.001	29.578	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	355	GLU	-1	-0.807	-0.905	33.014	0.046	0.046	0.000	0.000	0.000	0.000
216	A	356	PRO	0	-0.007	0.015	36.762	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	357	PHE	0	-0.068	-0.042	38.545	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	358	ASN	0	-0.045	-0.036	39.699	0.001	0.001	0.000	0.000	0.000	0.000
219	A	359	GLN	0	-0.071	-0.023	37.971	0.000	0.000	0.000	0.000	0.000	0.000
220	A	360	GLU	-1	-0.874	-0.940	35.608	0.032	0.032	0.000	0.000	0.000	0.000
221	A	361	MET	0	-0.017	-0.012	31.659	0.004	0.004	0.000	0.000	0.000	0.000
222	A	362	THR	0	-0.054	-0.009	34.164	0.000	0.000	0.000	0.000	0.000	0.000
223	A	363	GLU	-1	-0.865	-0.960	27.784	0.079	0.079	0.000	0.000	0.000	0.000
224	A	364	PHE	0	-0.061	-0.017	31.701	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	365	LEU	0	-0.026	-0.007	25.864	0.004	0.004	0.000	0.000	0.000	0.000
226	A	366	GLU	-1	-0.908	-0.958	28.088	0.088	0.088	0.000	0.000	0.000	0.000
227	A	367	ARG	1	0.945	0.967	22.855	-0.101	-0.101	0.000	0.000	0.000	0.000

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