FMO DATABASE

FMODB ID: 14ZMZ

Calculation Name: 4E72-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E72

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUJ3

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2576758.266298
FMO2-HF: Nuclear repulsion	2489477.605961
FMO2-HF: Total energy	-87280.660336
FMO2-MP2: Total energy	-87538.146172

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:26:GLY)

Summations of interaction energy for fragment #1(A:26: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.
-8.435	-3.178	2.288	-3.915	-3.629	-0.03

Interaction energy analysis for fragmet #1(A:26:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.025

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	28	ASP	-1	-0.913	-0.967	3.856	-1.830	-0.707	-0.001	-0.500	-0.622	0.001
4	A	29	ASP	-1	-0.931	-0.942	2.445	-9.891	-6.115	2.285	-3.168	-2.893	-0.031
5	A	30	PRO	0	-0.058	-0.031	4.500	0.261	0.194	-0.001	-0.020	0.088	0.000
6	A	31	LEU	0	-0.005	-0.023	5.176	-0.206	-0.206	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.010	0.010	5.810	0.060	0.060	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.076	-0.052	9.086	0.173	0.173	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.929	-0.956	12.426	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	35	ARG	1	0.862	0.925	15.876	0.128	0.128	0.000	0.000	0.000	0.000
11	A	36	LEU	0	-0.015	-0.011	19.008	0.013	0.013	0.000	0.000	0.000	0.000
12	A	37	ALA	0	-0.003	-0.003	22.018	0.000	0.000	0.000	0.000	0.000	0.000
13	A	38	SER	0	-0.019	-0.007	25.182	0.004	0.004	0.000	0.000	0.000	0.000
14	A	39	GLU	-1	-0.857	-0.925	28.829	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	40	HIS	0	-0.095	-0.059	30.843	0.000	0.000	0.000	0.000	0.000	0.000
16	A	41	LEU	0	0.034	0.009	35.007	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	42	LYS	1	0.929	0.970	38.717	0.000	0.000	0.000	0.000	0.000	0.000
18	A	43	PRO	0	0.022	-0.010	40.235	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	44	GLY	0	-0.026	-0.014	42.610	0.001	0.001	0.000	0.000	0.000	0.000
20	A	45	CYS	0	-0.055	-0.011	44.562	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	46	GLN	0	0.008	-0.003	45.127	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.026	0.000	46.195	0.001	0.001	0.000	0.000	0.000	0.000
23	A	48	GLU	-1	-0.945	-0.970	44.727	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	49	GLN	0	0.006	0.000	44.257	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	50	CYS	0	-0.019	0.011	41.591	0.003	0.003	0.000	0.000	0.000	0.000
26	A	51	PRO	0	-0.027	0.008	41.372	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.007	0.012	34.931	0.002	0.002	0.000	0.000	0.000	0.000
28	A	53	VAL	0	0.001	-0.012	31.935	0.000	0.000	0.000	0.000	0.000	0.000
29	A	54	ASN	0	-0.096	-0.051	29.455	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	55	ILE	0	0.027	0.005	25.656	0.000	0.000	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.841	-0.917	22.779	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	57	THR	0	0.049	0.000	21.256	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	58	LEU	0	-0.040	-0.014	15.727	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	59	LYS	1	0.933	0.981	15.850	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	60	PHE	0	0.020	-0.007	10.271	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.025	-0.010	10.513	0.101	0.101	0.000	0.000	0.000	0.000
37	A	62	ASP	-1	-0.886	-0.947	6.215	1.047	1.047	0.000	0.000	0.000	0.000
38	A	63	GLU	-1	-0.817	-0.881	8.314	1.565	1.565	0.000	0.000	0.000	0.000
39	A	64	PRO	0	0.079	0.033	10.129	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	65	GLN	0	-0.046	-0.031	12.375	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.005	-0.007	11.568	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	67	ASP	-1	-0.790	-0.883	15.096	0.169	0.169	0.000	0.000	0.000	0.000
43	A	68	PRO	0	-0.010	-0.013	17.306	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	69	ILE	0	-0.048	-0.020	16.675	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	70	VAL	0	0.013	0.000	17.155	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	71	GLU	-1	-0.886	-0.948	20.085	0.064	0.064	0.000	0.000	0.000	0.000
47	A	72	ARG	1	0.921	0.956	23.034	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	73	ALA	0	-0.007	-0.007	22.609	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.006	-0.013	23.160	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	75	LEU	0	0.003	0.004	25.973	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	76	GLU	-1	-0.836	-0.916	27.747	0.039	0.039	0.000	0.000	0.000	0.000
52	A	77	MET	0	-0.121	-0.034	27.180	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	78	THR	0	-0.075	-0.055	30.447	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	79	ARG	1	0.829	0.937	31.929	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.840	-0.884	35.159	0.009	0.009	0.000	0.000	0.000	0.000
56	A	81	ASN	0	-0.052	-0.032	37.400	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.031	-0.051	36.834	0.001	0.001	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.873	-0.925	37.286	0.025	0.025	0.000	0.000	0.000	0.000
59	A	84	THR	0	-0.056	-0.036	38.097	0.004	0.004	0.000	0.000	0.000	0.000
60	A	85	PRO	0	-0.050	-0.022	35.975	0.002	0.002	0.000	0.000	0.000	0.000
61	A	86	LEU	0	-0.001	0.006	30.307	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	87	PRO	0	0.008	0.003	32.179	0.005	0.005	0.000	0.000	0.000	0.000
63	A	88	ALA	0	-0.024	-0.019	30.721	0.003	0.003	0.000	0.000	0.000	0.000
64	A	89	SER	0	0.027	0.008	27.842	0.005	0.005	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.052	0.032	24.556	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.022	0.017	28.487	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	92	ALA	0	-0.077	-0.044	30.575	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	93	TYR	0	0.021	-0.019	31.331	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	94	GLU	-1	-0.837	-0.899	32.037	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	ARG	1	0.949	0.977	33.771	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	96	GLN	0	0.017	0.004	36.319	0.001	0.001	0.000	0.000	0.000	0.000
72	A	97	PHE	0	0.011	0.004	36.464	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.007	-0.015	36.455	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	99	ASP	-1	-1.021	-1.008	39.667	0.014	0.014	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.055	-0.031	41.410	0.000	0.000	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.050	0.000	41.080	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	102	GLU	-1	-0.911	-0.952	43.126	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	103	PRO	0	-0.043	-0.054	44.926	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	104	GLY	0	0.010	0.004	44.432	0.000	0.000	0.000	0.000	0.000	0.000
80	A	105	TRP	0	-0.034	0.011	41.196	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	106	SER	0	0.011	-0.001	37.099	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.038	0.042	33.074	0.002	0.002	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.030	0.003	30.847	0.001	0.001	0.000	0.000	0.000	0.000
84	A	109	LEU	0	-0.007	-0.010	27.226	0.000	0.000	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.010	-0.009	23.492	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	111	ALA	0	0.015	0.019	20.005	0.001	0.001	0.000	0.000	0.000	0.000
87	A	112	LYS	1	1.001	1.000	18.719	0.174	0.174	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.014	0.004	12.965	0.007	0.007	0.000	0.000	0.000	0.000
89	A	114	ARG	1	0.700	0.854	16.196	0.177	0.177	0.000	0.000	0.000	0.000
90	A	115	GLU	-1	-0.857	-0.965	15.167	-0.353	-0.353	0.000	0.000	0.000	0.000
91	A	116	GLN	0	0.005	0.023	8.558	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	117	HIS	1	0.829	0.903	11.071	0.409	0.409	0.000	0.000	0.000	0.000
93	A	118	ASP	-1	-0.730	-0.852	9.985	-0.504	-0.504	0.000	0.000	0.000	0.000
94	A	119	GLY	0	0.031	0.028	7.597	0.175	0.175	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.060	-0.028	8.560	0.310	0.310	0.000	0.000	0.000	0.000
96	A	121	VAL	0	-0.006	-0.009	9.820	-0.153	-0.153	0.000	0.000	0.000	0.000
97	A	122	ILE	0	-0.049	-0.019	12.440	0.087	0.087	0.000	0.000	0.000	0.000
98	A	123	ILE	0	0.021	0.011	14.720	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.875	-0.957	17.749	-0.126	-0.126	0.000	0.000	0.000	0.000
100	A	125	LEU	0	-0.001	-0.001	21.311	0.001	0.001	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.042	-0.031	23.946	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	127	SER	0	0.043	0.029	27.229	0.002	0.002	0.000	0.000	0.000	0.000
103	A	128	TYR	0	-0.024	-0.017	30.288	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	129	LEU	0	0.062	0.050	33.729	0.002	0.002	0.000	0.000	0.000	0.000
105	A	130	PHE	0	-0.023	-0.015	36.626	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	131	THR	0	0.032	0.004	40.116	0.001	0.001	0.000	0.000	0.000	0.000
107	A	132	GLY	0	0.036	0.020	42.926	0.002	0.002	0.000	0.000	0.000	0.000
108	A	133	GLY	0	-0.001	0.017	44.908	0.001	0.001	0.000	0.000	0.000	0.000
109	A	134	ALA	0	-0.016	-0.022	46.478	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	135	HIS	1	0.852	0.907	41.314	0.027	0.027	0.000	0.000	0.000	0.000
111	A	136	GLY	0	0.039	0.040	39.296	0.003	0.003	0.000	0.000	0.000	0.000
112	A	137	MET	0	-0.020	-0.011	37.809	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	138	PRO	0	-0.039	-0.018	33.656	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.073	0.043	31.601	0.003	0.003	0.000	0.000	0.000	0.000
115	A	140	ARG	1	0.843	0.912	27.367	0.068	0.068	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.096	0.046	25.846	0.010	0.010	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.062	-0.033	21.463	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	143	ILE	0	0.033	0.025	17.368	0.023	0.023	0.000	0.000	0.000	0.000
119	A	144	ASN	0	0.009	-0.005	17.113	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	145	TYR	0	-0.016	-0.018	11.057	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.789	-0.887	12.279	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.910	0.929	3.188	1.512	1.937	0.005	-0.227	-0.202	0.000
123	A	148	ARG	1	0.912	0.972	9.030	0.166	0.166	0.000	0.000	0.000	0.000
124	A	149	GLN	0	-0.107	-0.085	9.937	0.112	0.112	0.000	0.000	0.000	0.000
125	A	150	HIS	1	0.800	0.900	8.851	-1.103	-1.103	0.000	0.000	0.000	0.000
126	A	151	LYS	1	0.950	0.987	13.244	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	152	VAL	0	0.032	0.026	16.009	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.044	-0.025	16.540	0.011	0.011	0.000	0.000	0.000	0.000
129	A	154	SER	0	0.014	0.001	20.009	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.047	0.002	23.388	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	156	GLN	0	0.014	-0.001	25.650	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.846	-0.919	21.168	0.071	0.071	0.000	0.000	0.000	0.000
133	A	158	MET	0	-0.032	-0.006	20.648	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	159	LEU	0	-0.017	0.007	22.625	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	160	VAL	0	-0.011	-0.003	25.806	0.013	0.013	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.028	-0.008	26.881	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	162	GLY	0	0.021	0.009	29.803	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	163	GLN	0	-0.061	-0.019	30.061	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.856	-0.929	31.341	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.836	-0.916	32.271	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	166	ALA	0	0.054	0.022	33.059	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	167	PHE	0	0.006	-0.005	26.938	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	168	TRP	0	-0.021	-0.034	30.928	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	169	LYS	1	0.895	0.949	34.215	0.025	0.025	0.000	0.000	0.000	0.000
145	A	170	GLN	0	-0.029	-0.021	31.750	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	171	ALA	0	0.006	0.008	32.325	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.895	-0.950	33.412	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.073	-0.030	34.856	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	174	ALA	0	0.014	-0.004	32.347	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.054	0.027	34.279	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.960	0.976	36.833	0.048	0.048	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.014	-0.003	35.308	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	TRP	0	0.039	0.019	34.146	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	179	LEU	0	0.014	0.011	36.618	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	LEU	0	-0.008	0.008	39.968	0.001	0.001	0.000	0.000	0.000	0.000
156	A	181	ALA	0	-0.051	-0.024	36.780	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	ASN	0	-0.067	-0.042	36.742	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	183	LYS	1	0.910	0.959	40.464	0.066	0.066	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.022	0.009	41.416	0.003	0.003	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.960	-0.984	43.954	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	186	GLN	0	0.002	-0.001	45.264	0.002	0.002	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.905	-0.940	47.319	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.002	-0.020	48.046	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	ASP	-1	-0.883	-0.946	50.007	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	190	PHE	0	0.037	0.026	41.704	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	GLN	0	-0.069	-0.049	44.728	0.002	0.002	0.000	0.000	0.000	0.000
167	A	192	LYS	1	0.842	0.929	46.206	0.032	0.032	0.000	0.000	0.000	0.000
168	A	193	THR	0	-0.004	0.006	46.691	0.002	0.002	0.000	0.000	0.000	0.000
169	A	194	TRP	0	-0.064	-0.024	42.257	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	PRO	0	-0.013	0.012	43.051	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	196	PHE	0	-0.012	-0.019	34.800	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	197	GLN	0	0.059	0.027	37.639	0.003	0.003	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.927	0.977	34.071	0.012	0.012	0.000	0.000	0.000	0.000
174	A	199	THR	0	0.002	-0.021	29.966	0.003	0.003	0.000	0.000	0.000	0.000
175	A	200	PRO	0	0.021	0.012	29.342	0.000	0.000	0.000	0.000	0.000	0.000
176	A	201	HIS	0	-0.027	0.003	26.372	0.000	0.000	0.000	0.000	0.000	0.000
177	A	202	VAL	0	0.008	-0.004	24.173	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.012	0.010	20.658	0.003	0.003	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.036	0.018	18.168	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	205	THR	0	-0.017	0.014	17.981	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	206	PHE	0	0.011	0.008	15.529	0.025	0.025	0.000	0.000	0.000	0.000
182	A	207	GLY	0	-0.002	0.001	18.792	0.014	0.014	0.000	0.000	0.000	0.000
183	A	208	ALA	0	-0.055	-0.038	22.339	0.019	0.019	0.000	0.000	0.000	0.000
184	A	209	VAL	0	0.041	0.040	22.821	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	210	THR	0	-0.031	-0.043	23.388	0.009	0.009	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.034	-0.005	25.465	0.007	0.007	0.000	0.000	0.000	0.000
187	A	212	LYS	1	0.888	0.952	26.559	0.106	0.106	0.000	0.000	0.000	0.000
188	A	213	TYR	0	-0.044	-0.021	28.921	0.006	0.006	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.832	-0.905	32.369	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	215	ALA	0	0.024	0.005	33.769	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.066	-0.030	36.489	0.004	0.004	0.000	0.000	0.000	0.000
192	A	217	SER	0	-0.010	-0.004	36.156	0.002	0.002	0.000	0.000	0.000	0.000
193	A	218	ILE	0	0.009	0.002	35.241	0.001	0.001	0.000	0.000	0.000	0.000
194	A	219	ALA	0	-0.018	-0.010	38.740	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	220	PRO	0	0.010	0.020	40.357	0.002	0.002	0.000	0.000	0.000	0.000
196	A	221	TYR	0	0.057	0.005	38.609	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.019	0.004	38.963	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	223	TYR	0	0.004	-0.003	37.817	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.027	-0.016	34.097	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	225	HIS	0	0.014	0.008	31.086	0.004	0.004	0.000	0.000	0.000	0.000
201	A	226	PRO	0	0.009	0.012	31.611	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	227	GLU	-1	-0.747	-0.869	26.814	-0.145	-0.145	0.000	0.000	0.000	0.000
203	A	228	LEU	0	-0.011	0.005	30.331	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	229	LYS	1	0.874	0.938	25.279	0.154	0.154	0.000	0.000	0.000	0.000
205	A	230	ILE	0	0.016	0.015	27.848	0.007	0.007	0.000	0.000	0.000	0.000
206	A	231	PRO	0	0.012	0.006	26.817	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	232	TYR	0	0.087	0.024	20.368	0.021	0.021	0.000	0.000	0.000	0.000
208	A	233	PRO	0	-0.040	-0.020	25.398	0.012	0.012	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.874	0.945	28.134	0.087	0.087	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.026	0.011	25.547	0.010	0.010	0.000	0.000	0.000	0.000
211	A	236	ASN	0	-0.005	0.004	26.955	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.022	0.014	27.255	0.006	0.006	0.000	0.000	0.000	0.000
213	A	238	ILE	0	-0.021	0.001	27.975	0.008	0.008	0.000	0.000	0.000	0.000
214	A	239	VAL	0	0.020	0.010	22.244	0.009	0.009	0.000	0.000	0.000	0.000
215	A	240	LYS	1	0.867	0.927	21.101	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	241	PRO	0	0.050	0.009	21.215	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	242	ASN	0	-0.047	-0.027	16.393	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	243	LEU	0	-0.023	0.002	15.920	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	244	PHE	0	-0.054	-0.019	17.732	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	245	PRO	0	-0.046	-0.001	16.225	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	246	GLY	0	0.031	0.014	14.341	0.053	0.053	0.000	0.000	0.000	0.000
222	A	247	ARG	1	0.902	0.953	15.410	0.186	0.186	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLY)