FMO DATABASE

FMODB ID: Z6GMN

Calculation Name: 5UD9-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UD9

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2449950.633569
FMO2-HF: Nuclear repulsion	2362345.961196
FMO2-HF: Total energy	-87604.672373
FMO2-MP2: Total energy	-87858.996372

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(H:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-13.144	-5.105	12.444	-6.816	-13.662	-0.039

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.024

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	H	4	LEU	0	0.029	0.023	3.711	-1.156	0.719	-0.019	-0.829	-1.026	0.003
4	H	5	ARG	1	0.833	0.902	5.768	-0.631	-0.631	0.000	0.000	0.000	0.000
5	H	6	GLU	-1	-0.720	-0.864	9.778	-0.276	-0.276	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.085	-0.043	12.650	0.043	0.043	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.086	0.010	15.987	-0.021	-0.021	0.000	0.000	0.000	0.000
8	H	9	PRO	0	0.027	0.026	19.227	0.010	0.010	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.015	0.020	21.908	0.007	0.007	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.060	-0.037	23.288	-0.006	-0.006	0.000	0.000	0.000	0.000
11	H	12	VAL	0	0.004	0.001	25.133	0.001	0.001	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.880	0.944	27.979	0.012	0.012	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.020	-0.009	31.056	-0.004	-0.004	0.000	0.000	0.000	0.000
14	H	15	SER	0	-0.080	-0.035	32.330	0.004	0.004	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.845	-0.915	29.716	-0.022	-0.022	0.000	0.000	0.000	0.000
16	H	17	THR	0	-0.037	-0.032	26.423	-0.005	-0.005	0.000	0.000	0.000	0.000
17	H	18	LEU	0	0.008	0.018	20.643	0.006	0.006	0.000	0.000	0.000	0.000
18	H	19	SER	0	-0.004	-0.015	20.336	-0.003	-0.003	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.036	-0.001	16.264	0.011	0.011	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.062	-0.035	14.637	0.005	0.005	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.056	0.010	8.746	-0.004	-0.004	0.000	0.000	0.000	0.000
22	H	23	THR	0	0.011	0.009	9.527	-0.002	-0.002	0.000	0.000	0.000	0.000
23	H	24	VAL	0	0.039	0.024	3.668	-0.222	-0.013	0.007	-0.043	-0.173	0.000
24	H	25	SER	0	0.020	0.015	4.366	-0.143	0.026	-0.001	-0.053	-0.114	0.000
25	H	26	GLN	0	0.032	-0.002	2.192	-3.705	-2.210	4.729	-2.958	-3.266	-0.017
26	H	27	ASP	-1	-0.792	-0.882	2.168	-6.853	-3.616	3.351	-2.568	-4.020	-0.015
27	H	28	SER	0	-0.021	-0.009	3.059	1.322	0.506	0.101	1.053	-0.337	-0.001
28	H	29	ARG	1	0.885	0.957	5.570	0.379	0.379	0.000	0.000	0.000	0.000
29	H	30	PRO	0	0.028	0.015	6.186	-0.101	-0.101	0.000	0.000	0.000	0.000
30	H	31	SER	0	0.010	-0.003	7.250	0.000	0.000	0.000	0.000	0.000	0.000
31	H	32	ASP	-1	-0.837	-0.927	8.948	-0.307	-0.307	0.000	0.000	0.000	0.000
32	H	33	HIS	0	0.015	0.020	5.737	-0.005	-0.005	0.000	0.000	0.000	0.000
33	H	34	SER	0	0.001	-0.001	9.203	0.065	0.065	0.000	0.000	0.000	0.000
34	H	35	TRP	0	-0.070	-0.040	3.685	-0.380	-0.140	0.006	-0.041	-0.204	0.000
35	H	36	THR	0	-0.034	-0.050	9.963	0.076	0.076	0.000	0.000	0.000	0.000
36	H	37	TRP	0	-0.011	-0.015	11.260	-0.038	-0.038	0.000	0.000	0.000	0.000
37	H	38	VAL	0	-0.001	-0.001	13.789	0.014	0.014	0.000	0.000	0.000	0.000
38	H	39	ARG	1	0.779	0.866	15.893	0.123	0.123	0.000	0.000	0.000	0.000
39	H	40	GLN	0	0.005	0.010	18.603	-0.018	-0.018	0.000	0.000	0.000	0.000
40	H	41	SER	0	0.054	0.039	20.928	0.006	0.006	0.000	0.000	0.000	0.000
41	H	42	PRO	0	0.007	-0.012	24.477	-0.006	-0.006	0.000	0.000	0.000	0.000
42	H	43	GLY	0	0.022	0.029	25.070	0.005	0.005	0.000	0.000	0.000	0.000
43	H	44	LYS	1	0.848	0.919	24.680	0.093	0.093	0.000	0.000	0.000	0.000
44	H	45	ALA	0	0.056	0.028	22.884	-0.008	-0.008	0.000	0.000	0.000	0.000
45	H	46	LEU	0	-0.001	0.003	16.044	0.005	0.005	0.000	0.000	0.000	0.000
46	H	47	GLU	-1	-0.784	-0.871	19.929	-0.122	-0.122	0.000	0.000	0.000	0.000
47	H	48	TRP	0	0.007	0.002	15.277	0.006	0.006	0.000	0.000	0.000	0.000
48	H	49	ILE	0	0.002	-0.006	17.429	0.024	0.024	0.000	0.000	0.000	0.000
49	H	50	GLY	0	0.071	0.015	17.068	0.024	0.024	0.000	0.000	0.000	0.000
50	H	51	ASP	-1	-0.878	-0.877	13.430	-0.289	-0.289	0.000	0.000	0.000	0.000
51	H	52	ILE	0	-0.005	0.008	13.130	0.036	0.036	0.000	0.000	0.000	0.000
52	H	53	HIS	0	0.025	0.021	12.591	-0.015	-0.015	0.000	0.000	0.000	0.000
53	H	54	TYR	0	0.056	0.010	9.766	0.021	0.021	0.000	0.000	0.000	0.000
54	H	55	ASN	0	-0.009	0.003	14.457	0.016	0.016	0.000	0.000	0.000	0.000
55	H	56	GLY	0	0.001	0.008	17.175	0.015	0.015	0.000	0.000	0.000	0.000
56	H	57	ALA	0	-0.035	-0.010	18.480	0.006	0.006	0.000	0.000	0.000	0.000
57	H	58	THR	0	-0.015	-0.024	17.446	-0.013	-0.013	0.000	0.000	0.000	0.000
58	H	59	THR	0	-0.060	-0.036	17.742	0.014	0.014	0.000	0.000	0.000	0.000
59	H	60	TYR	0	0.031	-0.013	19.032	-0.006	-0.006	0.000	0.000	0.000	0.000
60	H	61	ASN	0	0.001	0.016	21.286	0.014	0.014	0.000	0.000	0.000	0.000
61	H	62	PRO	0	0.008	-0.005	23.040	0.009	0.009	0.000	0.000	0.000	0.000
62	H	63	SER	0	-0.048	-0.030	26.218	0.009	0.009	0.000	0.000	0.000	0.000
63	H	64	LEU	0	0.009	-0.001	22.491	0.006	0.006	0.000	0.000	0.000	0.000
64	H	65	ARG	1	0.951	0.980	24.632	0.101	0.101	0.000	0.000	0.000	0.000
65	H	66	SER	0	-0.014	-0.003	25.917	0.002	0.002	0.000	0.000	0.000	0.000
66	H	67	ARG	1	0.796	0.874	26.710	0.081	0.081	0.000	0.000	0.000	0.000
67	H	68	VAL	0	-0.039	-0.006	21.601	0.002	0.002	0.000	0.000	0.000	0.000
68	H	69	ARG	1	0.873	0.932	21.359	0.063	0.063	0.000	0.000	0.000	0.000
69	H	70	ILE	0	0.013	0.021	15.171	0.001	0.001	0.000	0.000	0.000	0.000
70	H	71	GLU	-1	-0.801	-0.871	17.068	-0.053	-0.053	0.000	0.000	0.000	0.000
71	H	72	LEU	0	0.004	-0.006	11.396	-0.015	-0.015	0.000	0.000	0.000	0.000
72	H	73	ASP	-1	-0.762	-0.830	14.477	0.048	0.048	0.000	0.000	0.000	0.000
73	H	74	GLN	0	0.022	-0.016	12.597	0.016	0.016	0.000	0.000	0.000	0.000
74	H	75	SER	0	-0.077	-0.053	13.003	0.021	0.021	0.000	0.000	0.000	0.000
75	H	76	ILE	0	-0.049	0.003	10.770	0.030	0.030	0.000	0.000	0.000	0.000
76	H	77	PRO	0	0.000	0.010	7.583	0.074	0.074	0.000	0.000	0.000	0.000
77	H	78	ARG	1	0.850	0.890	9.184	-0.030	-0.030	0.000	0.000	0.000	0.000
78	H	79	PHE	0	0.019	0.013	7.696	-0.002	-0.002	0.000	0.000	0.000	0.000
79	H	80	SER	0	-0.037	-0.058	12.850	0.000	0.000	0.000	0.000	0.000	0.000
80	H	81	LEU	0	0.035	0.024	15.719	-0.022	-0.022	0.000	0.000	0.000	0.000
81	H	82	LYS	1	0.861	0.928	17.732	0.065	0.065	0.000	0.000	0.000	0.000
82	H	83	MET	0	0.012	0.009	21.528	-0.008	-0.008	0.000	0.000	0.000	0.000
83	H	84	THR	0	0.016	0.001	24.133	0.006	0.006	0.000	0.000	0.000	0.000
84	H	85	SER	0	0.032	0.007	27.904	-0.003	-0.003	0.000	0.000	0.000	0.000
85	H	86	MET	0	-0.021	0.020	24.319	-0.005	-0.005	0.000	0.000	0.000	0.000
86	H	87	THR	0	0.008	-0.015	28.946	0.006	0.006	0.000	0.000	0.000	0.000
87	H	88	ALA	0	0.046	0.007	29.252	-0.003	-0.003	0.000	0.000	0.000	0.000
88	H	89	ALA	0	0.004	0.002	29.452	-0.003	-0.003	0.000	0.000	0.000	0.000
89	H	90	ASP	-1	-0.735	-0.811	25.471	-0.084	-0.084	0.000	0.000	0.000	0.000
90	H	91	THR	0	0.004	0.016	24.561	-0.003	-0.003	0.000	0.000	0.000	0.000
91	H	92	GLY	0	0.001	-0.023	22.959	-0.003	-0.003	0.000	0.000	0.000	0.000
92	H	93	MET	0	-0.044	0.015	17.002	0.014	0.014	0.000	0.000	0.000	0.000
93	H	94	TYR	0	-0.018	-0.040	16.775	-0.010	-0.010	0.000	0.000	0.000	0.000
94	H	95	TYR	0	0.038	0.000	12.297	0.008	0.008	0.000	0.000	0.000	0.000
95	H	97	ALA	0	0.037	0.004	7.391	-0.075	-0.075	0.000	0.000	0.000	0.000
96	H	98	ARG	1	0.816	0.880	2.401	0.357	1.670	1.741	-0.772	-2.282	-0.006
97	H	99	ASN	0	-0.023	-0.010	6.381	-0.090	-0.090	0.000	0.000	0.000	0.000
98	H	100	ALA	0	0.013	0.008	6.146	0.071	0.071	0.000	0.000	0.000	0.000
99	H	101	ILE	0	0.001	0.010	7.901	0.083	0.083	0.000	0.000	0.000	0.000
100	H	102	ARG	1	0.765	0.892	7.120	0.688	0.688	0.000	0.000	0.000	0.000
101	H	103	ILE	0	0.026	-0.001	12.434	0.023	0.023	0.000	0.000	0.000	0.000
102	H	104	TYR	0	-0.054	-0.021	15.508	-0.008	-0.008	0.000	0.000	0.000	0.000
103	H	105	GLY	0	0.046	0.030	18.574	0.016	0.016	0.000	0.000	0.000	0.000
104	H	106	VAL	0	-0.024	-0.016	20.313	-0.007	-0.007	0.000	0.000	0.000	0.000
105	H	107	VAL	0	0.036	0.009	17.783	-0.001	-0.001	0.000	0.000	0.000	0.000
106	H	108	ALA	0	-0.039	-0.026	20.497	-0.003	-0.003	0.000	0.000	0.000	0.000
107	H	109	LEU	0	-0.022	-0.011	23.651	0.007	0.007	0.000	0.000	0.000	0.000
108	H	110	GLY	0	0.006	0.010	21.585	0.002	0.002	0.000	0.000	0.000	0.000
109	H	111	GLU	-1	-0.869	-0.911	21.185	-0.130	-0.130	0.000	0.000	0.000	0.000
110	H	112	TRP	0	-0.054	-0.042	15.193	-0.016	-0.016	0.000	0.000	0.000	0.000
111	H	113	PHE	0	0.016	0.011	14.475	0.009	0.009	0.000	0.000	0.000	0.000
112	H	114	HIS	0	0.005	-0.015	11.952	-0.021	-0.021	0.000	0.000	0.000	0.000
113	H	115	TYR	0	-0.043	-0.026	9.388	0.041	0.041	0.000	0.000	0.000	0.000
114	H	116	GLY	0	0.051	0.028	11.152	0.025	0.025	0.000	0.000	0.000	0.000
115	H	117	MET	0	-0.048	-0.032	9.125	-0.076	-0.076	0.000	0.000	0.000	0.000
116	H	118	ASP	-1	-0.779	-0.856	5.322	-1.433	-1.433	0.000	0.000	0.000	0.000
117	H	119	VAL	0	-0.010	0.000	2.237	-1.033	-0.810	2.530	-0.604	-2.149	-0.003
118	H	120	TRP	0	0.016	-0.014	5.248	0.198	0.292	-0.001	-0.001	-0.091	0.000
119	H	121	GLY	0	0.005	0.009	6.835	-0.139	-0.139	0.000	0.000	0.000	0.000
120	H	122	GLN	0	-0.068	-0.051	8.673	0.023	0.023	0.000	0.000	0.000	0.000
121	H	123	GLY	0	0.042	0.035	11.824	0.035	0.035	0.000	0.000	0.000	0.000
122	H	124	THR	0	-0.069	-0.042	13.943	0.054	0.054	0.000	0.000	0.000	0.000
123	H	125	ALA	0	0.018	0.015	16.862	-0.010	-0.010	0.000	0.000	0.000	0.000
124	H	126	VAL	0	-0.028	-0.016	20.139	0.010	0.010	0.000	0.000	0.000	0.000
125	H	127	THR	0	0.000	0.001	22.749	-0.005	-0.005	0.000	0.000	0.000	0.000
126	H	128	VAL	0	0.001	0.006	26.532	0.004	0.004	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.003	-0.007	29.227	0.001	0.001	0.000	0.000	0.000	0.000
128	H	130	SER	0	0.066	0.014	32.492	0.001	0.001	0.000	0.000	0.000	0.000
129	H	131	ALA	0	-0.006	0.027	34.132	0.003	0.003	0.000	0.000	0.000	0.000
130	H	132	SER	0	0.012	-0.006	33.608	-0.002	-0.002	0.000	0.000	0.000	0.000
131	H	133	THR	0	-0.007	-0.002	28.685	-0.002	-0.002	0.000	0.000	0.000	0.000
132	H	134	LYS	1	0.800	0.910	31.446	-0.012	-0.012	0.000	0.000	0.000	0.000
133	H	135	GLY	0	0.087	0.050	30.119	-0.002	-0.002	0.000	0.000	0.000	0.000
134	H	136	PRO	0	-0.022	-0.009	28.936	-0.002	-0.002	0.000	0.000	0.000	0.000
135	H	137	SER	0	-0.029	-0.017	32.015	0.002	0.002	0.000	0.000	0.000	0.000
136	H	138	VAL	0	-0.002	0.002	31.305	-0.003	-0.003	0.000	0.000	0.000	0.000
137	H	139	PHE	0	0.013	0.005	34.556	0.002	0.002	0.000	0.000	0.000	0.000
138	H	140	PRO	0	-0.008	0.000	35.587	0.000	0.000	0.000	0.000	0.000	0.000
139	H	141	LEU	0	-0.010	-0.004	34.255	-0.003	-0.003	0.000	0.000	0.000	0.000
140	H	142	ALA	0	0.036	0.013	36.568	0.002	0.002	0.000	0.000	0.000	0.000
141	H	143	PRO	0	0.054	0.036	37.172	-0.003	-0.003	0.000	0.000	0.000	0.000
142	H	144	SER	0	-0.046	-0.021	38.873	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	145	SER	0	0.032	0.016	41.733	0.001	0.001	0.000	0.000	0.000	0.000
144	H	146	LYS	1	0.938	0.983	44.402	-0.018	-0.018	0.000	0.000	0.000	0.000
145	H	147	SER	0	-0.003	0.001	45.097	0.000	0.000	0.000	0.000	0.000	0.000
146	H	148	THR	0	0.030	-0.004	42.162	0.000	0.000	0.000	0.000	0.000	0.000
147	H	149	SER	0	-0.004	0.003	43.470	0.000	0.000	0.000	0.000	0.000	0.000
148	H	150	GLY	0	0.046	0.041	41.016	0.000	0.000	0.000	0.000	0.000	0.000
149	H	151	GLY	0	0.023	0.008	38.654	-0.001	-0.001	0.000	0.000	0.000	0.000
150	H	152	THR	0	-0.064	-0.047	34.337	0.003	0.003	0.000	0.000	0.000	0.000
151	H	153	ALA	0	0.033	0.021	35.937	-0.004	-0.004	0.000	0.000	0.000	0.000
152	H	154	ALA	0	0.007	0.007	34.003	0.003	0.003	0.000	0.000	0.000	0.000
153	H	155	LEU	0	-0.018	-0.004	31.843	-0.001	-0.001	0.000	0.000	0.000	0.000
154	H	156	GLY	0	0.057	0.006	31.737	0.000	0.000	0.000	0.000	0.000	0.000
155	H	157	CYS	0	-0.092	-0.005	27.299	0.008	0.008	0.000	0.000	0.000	0.000
156	H	158	LEU	0	0.043	0.042	31.800	-0.003	-0.003	0.000	0.000	0.000	0.000
157	H	159	VAL	0	-0.027	-0.023	29.102	0.004	0.004	0.000	0.000	0.000	0.000
158	H	160	LYS	1	0.858	0.904	32.342	-0.011	-0.011	0.000	0.000	0.000	0.000
159	H	161	ASP	-1	-0.785	-0.877	33.852	0.008	0.008	0.000	0.000	0.000	0.000
160	H	162	TYR	0	-0.030	-0.029	27.737	0.005	0.005	0.000	0.000	0.000	0.000
161	H	163	PHE	0	0.041	0.022	30.264	-0.006	-0.006	0.000	0.000	0.000	0.000
162	H	164	PRO	0	0.026	0.019	25.923	0.005	0.005	0.000	0.000	0.000	0.000
163	H	165	GLU	-1	-0.766	-0.871	24.751	-0.015	-0.015	0.000	0.000	0.000	0.000
164	H	166	PRO	0	-0.039	-0.017	20.290	-0.005	-0.005	0.000	0.000	0.000	0.000
165	H	167	VAL	0	-0.015	-0.011	23.594	0.009	0.009	0.000	0.000	0.000	0.000
166	H	168	THR	0	-0.037	-0.021	19.238	-0.005	-0.005	0.000	0.000	0.000	0.000
167	H	169	VAL	0	-0.002	-0.012	22.457	0.008	0.008	0.000	0.000	0.000	0.000
168	H	170	SER	0	-0.001	0.014	20.472	0.001	0.001	0.000	0.000	0.000	0.000
169	H	171	TRP	0	0.021	0.001	22.477	-0.008	-0.008	0.000	0.000	0.000	0.000
170	H	172	ASN	0	0.007	-0.007	23.537	0.008	0.008	0.000	0.000	0.000	0.000
171	H	173	SER	0	-0.011	-0.013	22.864	0.006	0.006	0.000	0.000	0.000	0.000
172	H	174	GLY	0	0.005	0.011	19.431	0.027	0.027	0.000	0.000	0.000	0.000
173	H	175	ALA	0	-0.034	-0.009	19.955	0.006	0.006	0.000	0.000	0.000	0.000
174	H	176	LEU	0	-0.039	-0.011	22.300	-0.010	-0.010	0.000	0.000	0.000	0.000
175	H	177	THR	0	0.019	-0.002	18.579	-0.007	-0.007	0.000	0.000	0.000	0.000
176	H	178	SER	0	0.034	0.011	21.897	-0.020	-0.020	0.000	0.000	0.000	0.000
177	H	179	GLY	0	0.045	0.019	23.976	0.003	0.003	0.000	0.000	0.000	0.000
178	H	180	VAL	0	-0.048	-0.011	23.610	-0.004	-0.004	0.000	0.000	0.000	0.000
179	H	181	HIS	0	0.005	0.006	24.854	-0.005	-0.005	0.000	0.000	0.000	0.000
180	H	182	THR	0	0.006	0.001	24.195	0.008	0.008	0.000	0.000	0.000	0.000
181	H	183	PHE	0	-0.019	0.005	26.049	-0.009	-0.009	0.000	0.000	0.000	0.000
182	H	184	PRO	0	0.033	-0.004	26.628	0.003	0.003	0.000	0.000	0.000	0.000
183	H	185	ALA	0	-0.007	0.006	28.044	0.004	0.004	0.000	0.000	0.000	0.000
184	H	186	VAL	0	-0.010	0.002	30.039	-0.005	-0.005	0.000	0.000	0.000	0.000
185	H	187	LEU	0	-0.020	-0.012	32.629	0.003	0.003	0.000	0.000	0.000	0.000
186	H	188	GLN	0	-0.047	-0.036	34.155	0.001	0.001	0.000	0.000	0.000	0.000
187	H	189	SER	0	0.033	0.006	37.701	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	190	SER	0	-0.003	0.000	38.830	-0.001	-0.001	0.000	0.000	0.000	0.000
189	H	191	GLY	0	0.013	0.010	36.419	0.001	0.001	0.000	0.000	0.000	0.000
190	H	192	LEU	0	-0.050	-0.012	34.094	-0.001	-0.001	0.000	0.000	0.000	0.000
191	H	193	TYR	0	0.035	0.012	29.347	-0.001	-0.001	0.000	0.000	0.000	0.000
192	H	194	SER	0	0.017	0.002	32.562	0.006	0.006	0.000	0.000	0.000	0.000
193	H	195	LEU	0	0.012	0.035	26.505	-0.003	-0.003	0.000	0.000	0.000	0.000
194	H	196	SER	0	0.000	-0.019	30.614	0.005	0.005	0.000	0.000	0.000	0.000
195	H	197	SER	0	-0.016	0.007	26.237	-0.001	-0.001	0.000	0.000	0.000	0.000
196	H	198	VAL	0	0.009	-0.016	28.617	0.002	0.002	0.000	0.000	0.000	0.000
197	H	199	VAL	0	0.019	0.013	27.600	0.001	0.001	0.000	0.000	0.000	0.000
198	H	200	THR	0	-0.023	-0.003	29.559	-0.003	-0.003	0.000	0.000	0.000	0.000
199	H	201	VAL	0	0.037	0.023	30.235	0.005	0.005	0.000	0.000	0.000	0.000
200	H	202	PRO	0	0.070	0.037	31.545	-0.006	-0.006	0.000	0.000	0.000	0.000
201	H	203	SER	0	0.003	0.001	34.799	0.003	0.003	0.000	0.000	0.000	0.000
202	H	204	SER	0	-0.002	0.000	37.401	0.000	0.000	0.000	0.000	0.000	0.000
203	H	205	SER	0	-0.008	-0.010	33.860	0.002	0.002	0.000	0.000	0.000	0.000
204	H	206	LEU	0	-0.004	0.001	35.936	0.002	0.002	0.000	0.000	0.000	0.000
205	H	207	GLY	0	0.000	0.003	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	208	THR	0	-0.054	-0.030	37.097	0.001	0.001	0.000	0.000	0.000	0.000
207	H	209	GLN	0	-0.045	-0.014	30.533	0.007	0.007	0.000	0.000	0.000	0.000
208	H	210	THR	0	-0.004	0.008	31.859	-0.004	-0.004	0.000	0.000	0.000	0.000
209	H	211	TYR	0	0.038	0.000	29.621	0.010	0.010	0.000	0.000	0.000	0.000
210	H	212	ILE	0	0.019	-0.004	28.594	-0.006	-0.006	0.000	0.000	0.000	0.000
211	H	214	ASN	0	0.013	-0.015	23.684	0.000	0.000	0.000	0.000	0.000	0.000
212	H	215	VAL	0	-0.005	0.002	24.536	-0.001	-0.001	0.000	0.000	0.000	0.000
213	H	216	ASN	0	0.003	0.001	21.081	0.013	0.013	0.000	0.000	0.000	0.000
214	H	217	HIS	0	0.028	0.019	24.208	-0.003	-0.003	0.000	0.000	0.000	0.000
215	H	218	LYS	1	0.890	0.940	16.659	0.024	0.024	0.000	0.000	0.000	0.000
216	H	219	PRO	0	0.027	0.016	22.555	0.003	0.003	0.000	0.000	0.000	0.000
217	H	220	SER	0	-0.019	-0.040	24.959	0.001	0.001	0.000	0.000	0.000	0.000
218	H	221	ASN	0	-0.059	-0.019	24.199	0.009	0.009	0.000	0.000	0.000	0.000
219	H	222	THR	0	0.007	0.023	25.940	0.007	0.007	0.000	0.000	0.000	0.000
220	H	223	LYS	1	0.855	0.908	22.239	-0.111	-0.111	0.000	0.000	0.000	0.000
221	H	224	VAL	0	-0.003	-0.002	27.443	-0.002	-0.002	0.000	0.000	0.000	0.000
222	H	225	ASP	-1	-0.808	-0.897	26.516	0.101	0.101	0.000	0.000	0.000	0.000
223	H	226	LYS	1	0.894	0.947	29.456	-0.047	-0.047	0.000	0.000	0.000	0.000
224	H	227	ARG	1	0.904	0.937	31.815	-0.065	-0.065	0.000	0.000	0.000	0.000
225	H	228	VAL	0	-0.047	-0.023	32.852	-0.006	-0.006	0.000	0.000	0.000	0.000
226	H	229	GLU	-1	-0.836	-0.908	35.135	0.057	0.057	0.000	0.000	0.000	0.000
227	H	230	PRO	0	0.016	-0.008	38.056	-0.004	-0.004	0.000	0.000	0.000	0.000
228	H	231	LYS	1	0.838	0.917	40.867	-0.024	-0.024	0.000	0.000	0.000	0.000
229	H	232	SER	0	0.021	0.022	43.788	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)