FMO DATABASE

FMODB ID: 3JZ7L

Calculation Name: 5I32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I32

Chain ID: A

ChEMBL ID:

UniProt ID: Q41951

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2531506.973289
FMO2-HF: Nuclear repulsion	2449588.478631
FMO2-HF: Total energy	-81918.494658
FMO2-MP2: Total energy	-82161.341578

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-5.434	-0.566	3.283	-3.774	-4.377	-0.029

Interaction energy analysis for fragmet #1(A:1: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 : 0.019

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	3	GLY	0	0.026	0.014	3.818	-0.433	0.463	-0.002	-0.397	-0.497	0.002
4	A	4	VAL	0	0.014	-0.001	6.403	0.612	0.612	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.041	0.028	9.512	0.066	0.066	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.020	-0.002	12.140	0.103	0.103	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.046	0.011	15.758	0.056	0.056	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.008	0.005	17.358	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.064	0.013	21.014	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.900	-0.940	24.314	-0.167	-0.167	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.947	-0.974	19.148	-0.270	-0.270	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.030	-0.023	20.601	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.017	0.006	22.904	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.025	0.040	23.853	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.036	-0.008	26.653	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.027	-0.011	23.839	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.032	0.007	22.719	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.009	-0.004	24.317	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.911	0.952	27.141	0.079	0.079	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.033	0.034	22.626	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.022	-0.036	22.268	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.001	0.005	26.081	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.033	0.011	25.855	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.697	-0.808	22.093	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.046	0.000	25.715	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.000	-0.007	29.045	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.001	-0.010	26.562	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.024	-0.035	26.309	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.030	0.001	28.329	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.014	31.749	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.027	-0.012	27.027	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.004	-0.005	29.598	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.020	-0.004	32.023	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.030	0.011	33.867	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.042	0.014	32.852	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.015	33.552	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.051	0.028	35.842	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.051	-0.039	36.228	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.003	0.001	37.178	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.013	0.007	39.131	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.031	-0.019	41.693	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.040	-0.032	41.830	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.039	0.035	43.411	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.956	0.976	45.277	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.097	-0.060	45.777	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.041	-0.020	46.409	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.054	-0.011	49.122	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.951	-0.980	46.608	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.012	0.010	47.052	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.022	-0.002	44.179	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.022	0.008	37.472	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.797	-0.899	41.968	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.010	-0.022	39.724	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.016	0.003	40.225	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.068	0.030	40.900	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.043	-0.009	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.015	-0.010	36.012	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.001	0.007	36.560	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.008	34.034	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.001	0.014	32.165	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.002	-0.003	31.863	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.061	0.004	33.249	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.011	0.001	29.535	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.022	0.018	28.387	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.021	-0.031	28.847	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.025	0.016	30.705	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.023	-0.001	23.391	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.011	0.006	26.080	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.011	-0.003	26.829	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.016	0.007	27.114	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.007	0.012	21.668	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.009	-0.014	24.157	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.076	-0.035	26.041	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.047	0.028	24.865	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.010	0.009	21.783	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.035	-0.026	21.263	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.069	-0.027	23.494	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.030	-0.049	21.808	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	0.027	18.758	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.056	-0.018	19.632	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.031	0.020	16.133	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.039	-0.025	20.102	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.018	-0.016	20.488	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.050	0.037	19.757	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.035	0.010	17.938	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.008	15.987	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.008	-0.015	14.745	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.040	-0.013	14.376	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.041	0.022	11.929	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.005	0.005	10.121	-0.125	-0.125	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.010	0.005	9.827	-0.147	-0.147	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.054	-0.026	7.880	-0.223	-0.223	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.015	0.018	5.473	-0.475	-0.475	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.013	-0.002	6.076	-0.099	-0.099	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.099	-0.060	6.988	0.481	0.481	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.021	-0.002	10.334	0.149	0.149	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.010	0.014	12.723	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.023	0.001	14.039	0.056	0.056	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.024	0.002	16.204	0.058	0.058	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.047	0.029	18.008	0.037	0.037	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.027	0.020	17.426	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.001	0.000	18.337	0.034	0.034	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	-0.002	21.251	0.033	0.033	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.019	-0.038	19.414	0.024	0.024	0.000	0.000	0.000	0.000
105	A	105	TRP	0	-0.040	-0.005	18.668	0.024	0.024	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.021	-0.001	23.110	0.022	0.022	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.015	0.008	25.564	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.004	-0.020	20.611	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.009	-0.007	25.833	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.006	0.005	28.419	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.015	0.008	29.889	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.016	-0.037	29.440	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.027	-0.006	31.371	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.001	0.004	34.099	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.008	0.007	34.201	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.021	-0.001	34.512	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.005	-0.002	37.383	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.012	-0.007	38.035	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.001	0.012	37.365	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.921	0.982	41.242	0.057	0.057	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.020	-0.005	43.547	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.003	-0.015	43.126	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.077	-0.038	43.466	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.020	-0.005	46.439	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.014	-0.006	47.272	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.018	-0.001	45.410	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.013	-0.016	43.599	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.018	0.004	37.757	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.013	0.006	37.715	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.014	0.000	35.403	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.026	0.034	29.629	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.009	0.001	33.479	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.015	-0.007	31.372	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.007	0.011	34.042	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.042	0.007	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.028	-0.015	39.843	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.046	-0.002	32.793	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.062	0.035	34.165	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.002	-0.027	31.183	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.002	0.003	27.359	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.835	-0.917	27.747	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.001	0.008	28.398	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.001	-0.017	24.024	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.001	-0.007	23.568	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.020	0.022	23.600	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.711	-0.851	23.873	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.038	0.003	18.528	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.002	0.004	19.279	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.016	-0.008	20.168	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.003	-0.012	18.098	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.022	0.009	12.950	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.000	0.005	16.052	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.001	0.012	17.844	0.024	0.024	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.009	-0.001	12.707	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.003	0.008	12.119	0.024	0.024	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.031	-0.021	13.901	0.069	0.069	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.010	14.332	0.033	0.033	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.027	-0.040	7.376	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.007	0.000	12.085	0.073	0.073	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.088	-0.048	13.709	0.025	0.025	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.012	-0.004	15.286	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.005	0.009	10.755	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.725	-0.833	9.748	0.854	0.854	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.020	0.003	8.861	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.804	0.902	10.195	-1.045	-1.045	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.861	0.948	13.527	-0.162	-0.162	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.036	0.012	15.560	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.010	-0.018	18.721	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.048	0.023	16.897	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.010	0.003	19.108	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.062	-0.031	19.758	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.002	0.000	22.425	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.018	0.020	19.278	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.029	0.009	21.120	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.003	0.009	23.432	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.006	-0.001	21.260	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.019	0.005	18.513	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.014	0.008	21.785	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.022	-0.028	25.433	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.012	0.008	20.770	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.039	0.012	23.291	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.014	0.007	25.501	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.006	-0.014	26.597	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.023	-0.006	22.723	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.019	0.002	27.098	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.029	-0.018	30.013	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.017	0.013	28.868	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.048	0.001	28.157	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.017	0.003	30.292	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.021	-0.022	32.983	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.051	-0.005	31.743	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.015	-0.028	28.195	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.037	0.035	31.059	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.043	-0.021	27.990	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.054	-0.036	26.633	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.055	-0.021	22.178	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.005	-0.009	21.968	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.069	0.039	21.892	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.039	0.015	24.835	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.859	0.935	26.615	0.085	0.085	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.016	-0.015	28.021	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.020	-0.003	28.737	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.002	0.007	30.579	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.021	-0.017	32.364	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.002	0.025	33.418	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.017	-0.007	33.864	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.057	-0.029	36.476	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.060	-0.029	38.522	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.025	-0.002	39.478	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.899	-0.954	38.299	-0.078	-0.078	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.021	-0.024	32.221	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.025	0.005	34.621	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.025	0.009	33.535	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.052	0.017	29.669	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.046	0.010	27.340	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.030	0.024	26.752	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.062	-0.051	25.718	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.027	22.792	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.001	-0.009	21.980	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.033	0.019	21.159	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.019	0.004	20.328	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.002	0.002	17.864	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.009	0.011	16.287	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.022	0.016	15.603	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.012	-0.010	14.851	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.017	0.007	12.087	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.015	-0.014	10.726	-0.117	-0.117	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.003	0.001	10.699	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.012	0.000	8.596	0.105	0.105	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.034	-0.008	6.453	-0.157	-0.157	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.015	0.003	6.041	-0.065	-0.065	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.036	-0.054	7.164	0.295	0.295	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.025	0.004	4.320	0.448	0.528	-0.001	-0.023	-0.056	0.000
234	A	234	ASN	0	-0.065	-0.045	2.361	-5.023	-2.347	3.192	-2.883	-2.985	-0.029
235	A	235	VAL	0	-0.026	0.006	3.469	1.430	1.466	0.008	0.136	-0.179	0.000
236	A	236	PHE	0	-0.048	-0.032	6.732	0.181	0.181	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.071	-0.020	4.809	-0.479	-0.479	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.002	0.024	3.177	-0.844	0.336	0.086	-0.607	-0.660	-0.002

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