FMO DATABASE

FMODB ID: 14R2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2879561.590968
FMO2-HF: Nuclear repulsion	2790916.854352
FMO2-HF: Total energy	-88644.736616
FMO2-MP2: Total energy	-88903.561025

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.
-13.031	-10.61	10.023	-6.544	-5.903	-0.047

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 : 0.035 / q_NPA : 0.019

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	-0.794	-0.866	3.869	-0.534	1.382	-0.008	-1.116	-0.792	0.006
4	A	70	SER	0	0.010	0.006	6.821	0.038	0.038	0.000	0.000	0.000	0.000
5	A	71	SER	0	-0.099	-0.054	9.612	0.061	0.061	0.000	0.000	0.000	0.000
6	A	72	HIS	0	0.054	0.020	9.302	0.174	0.174	0.000	0.000	0.000	0.000
7	A	73	VAL	0	-0.052	-0.043	11.782	0.093	0.093	0.000	0.000	0.000	0.000
8	A	74	GLY	0	-0.002	0.003	13.679	0.073	0.073	0.000	0.000	0.000	0.000
9	A	75	VAL	0	-0.029	-0.021	9.540	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.856	0.932	12.756	0.320	0.320	0.000	0.000	0.000	0.000
11	A	77	PRO	0	0.002	0.004	13.979	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	78	SER	0	0.036	0.009	15.252	0.002	0.002	0.000	0.000	0.000	0.000
13	A	79	PRO	0	-0.036	-0.029	18.006	0.030	0.030	0.000	0.000	0.000	0.000
14	A	80	ALA	0	0.015	0.023	20.899	0.021	0.021	0.000	0.000	0.000	0.000
15	A	81	THR	0	-0.058	-0.046	16.605	0.014	0.014	0.000	0.000	0.000	0.000
16	A	82	SER	0	0.009	0.009	15.315	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	83	GLN	0	0.007	0.010	12.560	0.040	0.040	0.000	0.000	0.000	0.000
18	A	84	PRO	0	0.018	0.012	8.602	0.005	0.005	0.000	0.000	0.000	0.000
19	A	85	THR	0	0.000	-0.011	11.771	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	86	THR	0	0.026	0.007	13.034	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	87	SER	0	-0.043	-0.015	14.825	0.050	0.050	0.000	0.000	0.000	0.000
22	A	88	THR	0	-0.012	-0.064	18.121	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	89	GLY	0	0.008	-0.006	20.222	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	90	SER	0	0.003	0.009	22.474	0.027	0.027	0.000	0.000	0.000	0.000
25	A	91	ALA	0	0.031	0.017	24.638	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	92	ASP	-1	-0.872	-0.930	25.982	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	93	LEU	0	0.063	0.041	23.325	0.003	0.003	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.743	-0.829	21.142	-0.329	-0.329	0.000	0.000	0.000	0.000
29	A	95	SER	0	-0.091	-0.064	22.887	0.011	0.011	0.000	0.000	0.000	0.000
30	A	96	ILE	0	0.042	0.023	25.523	0.012	0.012	0.000	0.000	0.000	0.000
31	A	97	LEU	0	0.002	0.004	20.350	0.009	0.009	0.000	0.000	0.000	0.000
32	A	98	GLY	0	-0.031	-0.011	23.248	0.008	0.008	0.000	0.000	0.000	0.000
33	A	99	HIS	0	-0.007	0.002	18.823	0.014	0.014	0.000	0.000	0.000	0.000
34	A	100	MET	0	-0.007	0.003	19.426	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	101	GLY	0	0.023	0.042	18.161	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	102	LEU	0	0.002	0.007	16.183	0.038	0.038	0.000	0.000	0.000	0.000
37	A	103	PRO	0	-0.046	-0.035	13.965	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	104	LEU	0	-0.012	-0.001	7.553	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	105	GLY	0	0.037	0.022	10.566	0.142	0.142	0.000	0.000	0.000	0.000
40	A	106	ASN	0	-0.054	-0.020	11.396	0.151	0.151	0.000	0.000	0.000	0.000
41	A	107	SER	0	-0.016	-0.032	15.072	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	108	VAL	0	0.001	0.010	18.017	0.034	0.034	0.000	0.000	0.000	0.000
43	A	109	LEU	0	-0.019	0.000	21.551	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	110	VAL	0	0.010	-0.004	24.631	0.016	0.016	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.780	-0.864	27.146	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	112	GLU	-1	-0.790	-0.901	30.511	-0.158	-0.158	0.000	0.000	0.000	0.000
47	A	113	GLN	0	0.003	0.003	33.630	0.003	0.003	0.000	0.000	0.000	0.000
48	A	114	SER	0	-0.003	-0.033	36.529	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	115	THR	0	-0.092	-0.047	38.795	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.032	0.000	35.483	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	117	GLU	-1	-0.744	-0.855	32.375	-0.187	-0.187	0.000	0.000	0.000	0.000
52	A	118	PHE	0	0.055	0.037	32.168	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	119	HIS	0	0.040	0.014	29.070	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	120	SER	0	-0.074	-0.052	27.681	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	121	ILE	0	-0.009	-0.001	28.097	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.033	0.014	25.936	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	123	GLY	0	0.031	0.016	23.753	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	124	LYS	1	0.758	0.862	23.354	0.177	0.177	0.000	0.000	0.000	0.000
59	A	125	LEU	0	0.022	0.016	24.289	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	126	PHE	0	0.009	0.019	16.624	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.023	-0.021	19.405	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	128	ALA	0	0.013	0.001	19.948	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	129	GLN	0	0.043	0.013	18.807	0.023	0.023	0.000	0.000	0.000	0.000
64	A	130	GLY	0	0.026	0.012	16.501	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	131	ILE	0	-0.027	-0.011	16.791	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	132	VAL	0	-0.014	-0.009	19.218	0.009	0.009	0.000	0.000	0.000	0.000
67	A	133	HIS	0	-0.046	-0.023	15.063	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	134	ASN	0	-0.042	-0.022	14.724	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.700	0.828	16.294	0.393	0.393	0.000	0.000	0.000	0.000
70	A	136	ILE	0	0.019	0.018	18.093	0.038	0.038	0.000	0.000	0.000	0.000
71	A	145	ARG	1	0.929	0.977	14.775	0.357	0.357	0.000	0.000	0.000	0.000
72	A	146	ASN	0	-0.076	-0.059	10.510	-0.152	-0.152	0.000	0.000	0.000	0.000
73	A	147	GLY	0	0.099	0.030	13.074	0.038	0.038	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.869	-0.919	10.728	-0.927	-0.927	0.000	0.000	0.000	0.000
75	A	149	THR	0	-0.076	-0.048	10.813	-0.264	-0.264	0.000	0.000	0.000	0.000
76	A	150	HIS	0	-0.019	-0.009	12.083	0.128	0.128	0.000	0.000	0.000	0.000
77	A	151	VAL	0	-0.006	0.005	13.476	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	152	ILE	0	0.008	-0.001	12.727	0.046	0.046	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.014	-0.005	17.117	0.019	0.019	0.000	0.000	0.000	0.000
80	A	154	LEU	0	0.007	0.006	20.771	0.025	0.025	0.000	0.000	0.000	0.000
81	A	155	SER	0	0.012	-0.015	22.515	0.029	0.029	0.000	0.000	0.000	0.000
82	A	156	LEU	0	0.020	0.000	26.034	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	157	ASN	0	0.007	0.006	28.853	0.008	0.008	0.000	0.000	0.000	0.000
84	A	158	GLN	0	0.027	-0.007	26.403	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	159	MET	0	0.003	0.006	27.944	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	160	PHE	0	0.061	0.033	22.855	0.001	0.001	0.000	0.000	0.000	0.000
87	A	161	ALA	0	-0.009	-0.004	24.448	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	162	LYS	1	0.799	0.884	25.931	0.266	0.266	0.000	0.000	0.000	0.000
89	A	163	GLU	-1	-0.795	-0.870	29.234	-0.174	-0.174	0.000	0.000	0.000	0.000
90	A	164	LEU	0	-0.054	-0.009	23.339	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	165	PRO	0	0.049	0.029	26.759	0.009	0.009	0.000	0.000	0.000	0.000
92	A	166	GLY	0	0.005	0.024	27.670	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	167	ILE	0	-0.001	-0.002	25.208	0.002	0.002	0.000	0.000	0.000	0.000
94	A	168	TYR	0	-0.063	-0.038	28.336	0.029	0.029	0.000	0.000	0.000	0.000
95	A	235	LYS	1	0.867	0.903	19.687	0.226	0.226	0.000	0.000	0.000	0.000
96	A	236	ASP	-1	-0.853	-0.904	19.616	-0.254	-0.254	0.000	0.000	0.000	0.000
97	A	237	TYR	0	-0.019	-0.023	15.490	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	238	ASN	0	-0.026	-0.028	18.893	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	239	HIS	0	0.002	0.018	20.606	0.010	0.010	0.000	0.000	0.000	0.000
100	A	240	GLN	0	0.066	0.031	24.840	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	241	PHE	0	-0.022	-0.019	23.185	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	242	ASP	-1	-0.720	-0.810	29.143	-0.146	-0.146	0.000	0.000	0.000	0.000
103	A	243	ILE	0	0.009	0.005	31.320	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	244	THR	0	-0.084	-0.046	33.295	0.005	0.005	0.000	0.000	0.000	0.000
105	A	245	THR	0	-0.049	-0.045	33.258	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	246	ARG	1	0.777	0.840	30.760	0.178	0.178	0.000	0.000	0.000	0.000
107	A	247	LEU	0	-0.034	-0.020	23.371	0.004	0.004	0.000	0.000	0.000	0.000
108	A	248	MET	0	0.004	0.000	28.036	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	249	PRO	0	-0.010	0.019	25.682	0.010	0.010	0.000	0.000	0.000	0.000
110	A	250	ALA	0	0.076	0.025	26.149	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	251	PRO	0	-0.004	0.001	21.931	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	252	ILE	0	-0.005	0.004	21.470	0.030	0.030	0.000	0.000	0.000	0.000
113	A	253	ALA	0	0.034	0.011	20.532	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	254	SER	0	-0.010	-0.008	17.033	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	255	GLU	-1	-0.774	-0.849	15.805	-0.534	-0.534	0.000	0.000	0.000	0.000
116	A	256	LEU	0	0.011	0.006	16.858	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	257	THR	0	-0.014	0.005	17.025	0.057	0.057	0.000	0.000	0.000	0.000
118	A	258	PHE	0	-0.013	-0.001	19.620	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	259	ILE	0	-0.001	-0.005	17.672	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	260	ALA	0	0.037	0.022	22.210	0.008	0.008	0.000	0.000	0.000	0.000
121	A	261	PRO	0	0.034	0.016	25.453	0.001	0.001	0.000	0.000	0.000	0.000
122	A	262	THR	0	0.004	0.004	26.516	0.012	0.012	0.000	0.000	0.000	0.000
123	A	263	GLN	0	-0.075	-0.046	23.616	0.014	0.014	0.000	0.000	0.000	0.000
124	A	264	PRO	0	0.048	0.016	26.742	0.000	0.000	0.000	0.000	0.000	0.000
125	A	265	VAL	0	0.085	0.058	23.341	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	266	SER	0	0.007	-0.002	22.376	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	267	THR	0	-0.029	-0.014	21.479	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	268	ILE	0	0.023	0.022	20.496	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	269	LEU	0	0.003	0.007	17.854	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	270	SER	0	-0.035	-0.005	16.694	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	271	GLN	0	0.021	0.005	16.738	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	272	ILE	0	0.037	0.036	13.638	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	273	GLU	-1	-0.704	-0.823	11.234	-0.625	-0.625	0.000	0.000	0.000	0.000
134	A	274	GLN	0	-0.029	-0.002	11.813	-0.137	-0.137	0.000	0.000	0.000	0.000
135	A	275	THR	0	-0.019	-0.033	12.850	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	276	ILE	0	0.035	0.019	7.596	-0.119	-0.119	0.000	0.000	0.000	0.000
137	A	277	LYS	1	0.830	0.916	8.111	0.089	0.089	0.000	0.000	0.000	0.000
138	A	278	ARG	1	0.865	0.937	8.547	0.507	0.507	0.000	0.000	0.000	0.000
139	A	279	ASN	0	-0.061	-0.028	9.080	0.171	0.171	0.000	0.000	0.000	0.000
140	A	280	ASP	-1	-0.760	-0.882	2.928	-7.198	-6.010	0.124	-0.650	-0.662	-0.007
141	A	281	LYS	1	0.759	0.864	3.288	1.949	2.311	0.002	-0.128	-0.237	0.000
142	A	282	LYS	1	0.811	0.926	4.511	1.727	1.822	-0.001	-0.014	-0.080	0.000
143	A	283	LEU	0	0.000	0.005	6.985	-0.571	-0.571	0.000	0.000	0.000	0.000
144	A	284	ILE	0	-0.048	-0.032	8.340	0.301	0.301	0.000	0.000	0.000	0.000
145	A	285	ARG	1	0.809	0.920	10.787	0.698	0.698	0.000	0.000	0.000	0.000
146	A	286	ILE	0	0.013	0.004	13.005	0.056	0.056	0.000	0.000	0.000	0.000
147	A	287	VAL	0	0.019	0.001	15.985	0.034	0.034	0.000	0.000	0.000	0.000
148	A	288	ILE	0	-0.011	-0.017	19.751	0.012	0.012	0.000	0.000	0.000	0.000
149	A	289	PRO	0	-0.010	-0.008	22.819	0.018	0.018	0.000	0.000	0.000	0.000
150	A	290	SER	0	0.022	0.005	25.858	0.018	0.018	0.000	0.000	0.000	0.000
151	A	291	LEU	0	0.000	0.003	24.227	0.002	0.002	0.000	0.000	0.000	0.000
152	A	292	LEU	0	-0.031	-0.018	27.699	0.011	0.011	0.000	0.000	0.000	0.000
153	A	293	HIS	0	0.106	0.062	30.541	0.015	0.015	0.000	0.000	0.000	0.000
154	A	294	PRO	0	0.060	0.008	32.560	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	295	ALA	0	-0.048	-0.010	34.827	0.004	0.004	0.000	0.000	0.000	0.000
156	A	296	MET	0	-0.072	-0.027	29.268	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	297	TYR	0	0.027	0.020	25.869	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	298	PRO	0	0.032	0.013	31.009	0.010	0.010	0.000	0.000	0.000	0.000
159	A	299	PRO	0	0.060	0.019	33.631	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	300	LYS	1	0.836	0.899	31.530	0.111	0.111	0.000	0.000	0.000	0.000
161	A	301	MET	0	-0.018	0.001	27.305	0.001	0.001	0.000	0.000	0.000	0.000
162	A	302	PHE	0	0.001	-0.012	30.814	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	303	GLU	-1	-0.860	-0.875	33.271	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	304	SER	0	0.044	0.002	31.258	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	305	SER	0	-0.077	-0.074	29.437	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	306	GLU	-1	-0.846	-0.897	27.896	-0.137	-0.137	0.000	0.000	0.000	0.000
167	A	307	ILE	0	0.042	0.015	25.978	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	308	ILE	0	0.000	0.002	25.533	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	309	GLY	0	0.051	0.039	24.362	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	310	LEU	0	-0.040	-0.032	21.071	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	311	MET	0	-0.010	-0.002	20.749	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	312	HIS	0	0.034	0.016	20.207	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	313	GLY	0	0.017	0.006	18.482	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	314	VAL	0	-0.009	-0.026	16.354	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	315	ARG	1	0.856	0.925	15.333	0.132	0.132	0.000	0.000	0.000	0.000
176	A	316	SER	0	-0.023	-0.015	15.098	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	317	LEU	0	-0.043	-0.029	12.041	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	318	VAL	0	-0.006	-0.002	10.583	-0.153	-0.153	0.000	0.000	0.000	0.000
179	A	319	LYS	1	0.800	0.881	10.733	0.206	0.206	0.000	0.000	0.000	0.000
180	A	320	LYS	1	0.822	0.911	9.085	0.328	0.328	0.000	0.000	0.000	0.000
181	A	321	TYR	0	-0.037	-0.047	5.291	0.303	0.303	0.000	0.000	0.000	0.000
182	A	322	TYR	0	0.072	0.015	6.898	-0.465	-0.465	0.000	0.000	0.000	0.000
183	A	323	GLU	-1	-0.887	-0.922	1.866	-12.762	-15.053	9.658	-3.993	-3.375	-0.049
184	A	324	ARG	1	0.735	0.848	2.421	5.248	6.399	0.248	-0.643	-0.757	0.003
185	A	325	VAL	0	0.008	0.017	6.436	0.252	0.252	0.000	0.000	0.000	0.000
186	A	326	VAL	0	-0.029	0.000	9.321	0.181	0.181	0.000	0.000	0.000	0.000
187	A	327	LEU	0	-0.032	-0.015	12.986	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	328	PHE	0	0.041	0.025	16.377	0.042	0.042	0.000	0.000	0.000	0.000
189	A	329	ALA	0	-0.021	-0.016	19.946	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	330	SER	0	0.040	0.025	22.934	0.004	0.004	0.000	0.000	0.000	0.000
191	A	331	ILE	0	-0.040	-0.022	26.669	0.000	0.000	0.000	0.000	0.000	0.000
192	A	332	SER	0	0.044	0.038	29.890	0.000	0.000	0.000	0.000	0.000	0.000
193	A	333	ILE	0	0.020	-0.011	32.036	0.004	0.004	0.000	0.000	0.000	0.000
194	A	334	ASP	-1	-0.843	-0.907	35.185	-0.110	-0.110	0.000	0.000	0.000	0.000
195	A	335	ILE	0	-0.049	-0.016	33.856	0.005	0.005	0.000	0.000	0.000	0.000
196	A	336	ILE	0	-0.040	-0.014	32.271	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	337	THR	0	0.010	0.008	35.681	0.004	0.004	0.000	0.000	0.000	0.000
198	A	338	PRO	0	0.067	0.018	35.703	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	339	PRO	0	0.005	-0.009	35.168	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	340	LEU	0	0.028	0.020	31.003	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	341	LEU	0	0.040	0.021	30.651	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	342	VAL	0	-0.011	-0.001	30.402	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	343	LEU	0	-0.020	-0.012	29.419	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	344	LEU	0	-0.006	-0.011	26.741	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	345	ARG	1	0.724	0.792	25.567	0.106	0.106	0.000	0.000	0.000	0.000
206	A	346	ASN	0	-0.054	-0.015	25.455	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	347	MET	0	-0.037	-0.007	21.948	0.000	0.000	0.000	0.000	0.000	0.000
208	A	348	PHE	0	0.013	0.004	20.700	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	349	ASP	-1	-0.835	-0.880	17.665	-0.243	-0.243	0.000	0.000	0.000	0.000
210	A	350	SER	0	-0.043	-0.016	20.931	0.018	0.018	0.000	0.000	0.000	0.000
211	A	351	VAL	0	0.002	0.001	23.417	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	352	ILE	0	0.007	-0.002	24.471	0.008	0.008	0.000	0.000	0.000	0.000
213	A	353	ASN	0	-0.042	-0.025	28.311	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	354	LEU	0	0.012	0.008	30.099	0.004	0.004	0.000	0.000	0.000	0.000
215	A	355	GLU	-1	-0.790	-0.904	33.369	-0.095	-0.095	0.000	0.000	0.000	0.000
216	A	356	PRO	0	0.006	0.012	37.137	0.000	0.000	0.000	0.000	0.000	0.000
217	A	357	PHE	0	-0.049	-0.029	39.019	0.006	0.006	0.000	0.000	0.000	0.000
218	A	358	ASN	0	-0.064	-0.050	41.086	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	359	GLN	0	-0.094	-0.029	38.403	0.007	0.007	0.000	0.000	0.000	0.000
220	A	360	GLU	-1	-0.877	-0.936	36.464	-0.126	-0.126	0.000	0.000	0.000	0.000
221	A	361	MET	0	-0.033	-0.012	32.466	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	362	THR	0	-0.038	-0.012	34.884	0.003	0.003	0.000	0.000	0.000	0.000
223	A	363	GLU	-1	-0.842	-0.940	28.333	-0.185	-0.185	0.000	0.000	0.000	0.000
224	A	364	PHE	0	-0.041	-0.011	32.255	0.007	0.007	0.000	0.000	0.000	0.000
225	A	365	LEU	0	-0.033	-0.009	26.099	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	366	GLU	-1	-0.827	-0.876	28.193	-0.099	-0.099	0.000	0.000	0.000	0.000
227	A	367	ARG	1	0.863	0.931	22.830	0.122	0.122	0.000	0.000	0.000	0.000

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