FMO DATABASE

FMODB ID: R9M58

Calculation Name: 1VHK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VHK

Chain ID: B

ChEMBL ID:

UniProt ID: P54461

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2287097.401975
FMO2-HF: Nuclear repulsion	2206899.078351
FMO2-HF: Total energy	-80198.323624
FMO2-MP2: Total energy	-80430.783486

3D Structure Molmil

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(B:2:GLN)

Summations of interaction energy for fragment #1(B:2:GLN)

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.
-20.751	-19.262	12.76	-6.299	-7.949	0.028

Interaction energy analysis for fragmet #1(B:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / 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	B	4	TYR	0	-0.038	-0.021	1.793	-15.705	-15.970	12.027	-5.673	-6.089	0.029
4	B	5	PHE	0	-0.023	-0.014	6.229	-0.568	-0.568	0.000	0.000	0.000	0.000
5	B	6	ILE	0	-0.040	-0.020	9.391	0.432	0.432	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.873	-0.958	11.928	0.380	0.380	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.043	-0.003	14.548	-0.042	-0.042	0.000	0.000	0.000	0.000
8	B	9	THR	0	-0.043	-0.030	16.059	-0.060	-0.060	0.000	0.000	0.000	0.000
9	B	10	LYS	1	0.813	0.900	17.449	0.307	0.307	0.000	0.000	0.000	0.000
10	B	40	GLN	0	-0.005	-0.002	6.540	0.155	0.155	0.000	0.000	0.000	0.000
11	B	41	ILE	0	-0.035	-0.029	2.382	-1.474	-0.657	0.733	-0.352	-1.198	-0.001
12	B	42	ILE	0	0.012	0.006	3.838	0.857	1.475	0.001	-0.200	-0.419	0.000
13	B	43	CYS	0	-0.049	-0.029	5.280	0.405	0.405	0.000	0.000	0.000	0.000
14	B	44	CYS	0	0.005	0.012	8.013	-0.137	-0.137	0.000	0.000	0.000	0.000
15	B	45	SER	0	-0.023	-0.019	11.128	0.208	0.208	0.000	0.000	0.000	0.000
16	B	46	GLN	0	0.043	0.019	14.271	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	47	ASP	-1	-0.815	-0.862	16.559	-0.247	-0.247	0.000	0.000	0.000	0.000
18	B	48	GLY	0	0.044	0.030	15.625	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	49	PHE	0	-0.008	-0.009	15.808	-0.093	-0.093	0.000	0.000	0.000	0.000
20	B	50	GLU	-1	-0.683	-0.801	10.098	-1.900	-1.900	0.000	0.000	0.000	0.000
21	B	51	ALA	0	0.006	-0.004	10.813	0.151	0.151	0.000	0.000	0.000	0.000
22	B	52	LYS	1	0.829	0.918	7.499	1.264	1.264	0.000	0.000	0.000	0.000
23	B	53	CYS	0	-0.005	0.013	7.757	0.398	0.398	0.000	0.000	0.000	0.000
24	B	65	CYS	0	-0.021	-0.023	9.471	0.029	0.029	0.000	0.000	0.000	0.000
25	B	66	LEU	0	0.005	0.004	11.754	-0.011	-0.011	0.000	0.000	0.000	0.000
26	B	67	VAL	0	0.032	0.004	12.078	-0.121	-0.121	0.000	0.000	0.000	0.000
27	B	68	ILE	0	-0.047	-0.021	11.098	0.093	0.093	0.000	0.000	0.000	0.000
28	B	69	GLU	-1	-0.827	-0.906	12.340	-1.270	-1.270	0.000	0.000	0.000	0.000
29	B	70	TRP	0	0.000	-0.002	13.070	-0.143	-0.143	0.000	0.000	0.000	0.000
30	B	71	THR	0	-0.005	-0.033	10.464	0.147	0.147	0.000	0.000	0.000	0.000
31	B	72	ASN	0	-0.080	-0.044	13.841	0.141	0.141	0.000	0.000	0.000	0.000
32	B	73	GLU	-1	-0.864	-0.892	11.784	-1.460	-1.460	0.000	0.000	0.000	0.000
33	B	74	ASN	0	-0.055	-0.043	14.871	0.019	0.019	0.000	0.000	0.000	0.000
34	B	75	ARG	1	0.815	0.891	10.832	1.601	1.601	0.000	0.000	0.000	0.000
35	B	76	GLU	-1	-0.756	-0.845	15.422	-0.498	-0.498	0.000	0.000	0.000	0.000
36	B	77	LEU	0	0.028	0.026	18.265	0.011	0.011	0.000	0.000	0.000	0.000
37	B	78	PRO	0	-0.072	-0.034	21.467	0.028	0.028	0.000	0.000	0.000	0.000
38	B	79	ILE	0	-0.011	-0.001	24.624	0.026	0.026	0.000	0.000	0.000	0.000
39	B	80	LYS	1	0.923	0.960	24.775	0.165	0.165	0.000	0.000	0.000	0.000
40	B	81	VAL	0	0.031	0.013	24.312	0.026	0.026	0.000	0.000	0.000	0.000
41	B	82	TYR	0	0.021	0.010	24.610	0.009	0.009	0.000	0.000	0.000	0.000
42	B	83	ILE	0	0.010	0.006	24.011	0.003	0.003	0.000	0.000	0.000	0.000
43	B	84	ALA	0	0.045	0.021	26.855	0.022	0.022	0.000	0.000	0.000	0.000
44	B	85	SER	0	-0.035	-0.024	27.928	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	86	GLY	0	0.049	0.023	30.096	0.015	0.015	0.000	0.000	0.000	0.000
46	B	87	LEU	0	-0.013	-0.024	29.616	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	88	PRO	0	-0.017	0.004	27.847	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	89	LYS	1	0.894	0.926	30.202	-0.033	-0.033	0.000	0.000	0.000	0.000
49	B	90	GLY	0	0.015	0.003	28.135	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	91	ASP	-1	-0.825	-0.916	22.396	0.208	0.208	0.000	0.000	0.000	0.000
51	B	92	LYS	1	0.783	0.884	23.090	-0.021	-0.021	0.000	0.000	0.000	0.000
52	B	93	LEU	0	0.027	0.011	24.041	-0.021	-0.021	0.000	0.000	0.000	0.000
53	B	94	GLU	-1	-0.801	-0.902	19.506	0.276	0.276	0.000	0.000	0.000	0.000
54	B	95	TRP	0	-0.014	-0.007	19.212	-0.028	-0.028	0.000	0.000	0.000	0.000
55	B	96	ILE	0	0.010	0.011	20.003	-0.039	-0.039	0.000	0.000	0.000	0.000
56	B	97	ILE	0	-0.009	0.008	17.916	-0.031	-0.031	0.000	0.000	0.000	0.000
57	B	98	GLN	0	-0.019	-0.004	12.484	-0.107	-0.107	0.000	0.000	0.000	0.000
58	B	99	LYS	1	0.848	0.890	15.023	0.180	0.180	0.000	0.000	0.000	0.000
59	B	100	GLY	0	0.031	0.006	18.284	-0.048	-0.048	0.000	0.000	0.000	0.000
60	B	101	THR	0	-0.051	-0.030	14.189	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	102	GLU	-1	-0.847	-0.903	14.113	-0.430	-0.430	0.000	0.000	0.000	0.000
62	B	103	LEU	0	-0.061	-0.024	15.316	-0.067	-0.067	0.000	0.000	0.000	0.000
63	B	104	GLY	0	0.061	0.025	17.804	0.016	0.016	0.000	0.000	0.000	0.000
64	B	105	ALA	0	-0.036	-0.019	19.015	0.024	0.024	0.000	0.000	0.000	0.000
65	B	106	HIS	0	-0.051	-0.035	19.590	0.011	0.011	0.000	0.000	0.000	0.000
66	B	107	ALA	0	-0.035	-0.027	21.477	0.030	0.030	0.000	0.000	0.000	0.000
67	B	108	PHE	0	-0.002	0.007	19.308	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	109	ILE	0	0.008	-0.006	24.616	0.024	0.024	0.000	0.000	0.000	0.000
69	B	110	PRO	0	0.015	0.017	26.437	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	111	PHE	0	0.014	-0.003	29.061	0.006	0.006	0.000	0.000	0.000	0.000
71	B	112	GLN	0	-0.013	-0.014	32.860	0.003	0.003	0.000	0.000	0.000	0.000
72	B	113	ALA	0	0.027	0.016	35.628	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	114	ALA	0	-0.056	-0.032	37.399	0.007	0.007	0.000	0.000	0.000	0.000
74	B	115	ARG	1	0.826	0.908	38.651	0.005	0.005	0.000	0.000	0.000	0.000
75	B	116	SER	0	-0.030	-0.012	34.074	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	117	VAL	0	-0.035	-0.005	36.227	0.005	0.005	0.000	0.000	0.000	0.000
77	B	118	VAL	0	-0.028	-0.007	31.293	0.012	0.012	0.000	0.000	0.000	0.000
78	B	129	ARG	1	0.782	0.858	22.380	-0.227	-0.227	0.000	0.000	0.000	0.000
79	B	130	GLU	-1	-0.748	-0.858	20.285	0.348	0.348	0.000	0.000	0.000	0.000
80	B	131	ARG	1	0.734	0.854	18.229	-0.235	-0.235	0.000	0.000	0.000	0.000
81	B	132	TRP	0	0.017	-0.001	17.688	0.024	0.024	0.000	0.000	0.000	0.000
82	B	133	THR	0	-0.001	-0.013	17.708	-0.041	-0.041	0.000	0.000	0.000	0.000
83	B	134	LYS	1	0.949	0.978	13.321	-0.933	-0.933	0.000	0.000	0.000	0.000
84	B	135	ILE	0	-0.021	-0.007	13.488	0.085	0.085	0.000	0.000	0.000	0.000
85	B	136	ALA	0	0.042	0.027	13.976	-0.063	-0.063	0.000	0.000	0.000	0.000
86	B	137	LYS	1	0.873	0.944	10.282	-1.100	-1.100	0.000	0.000	0.000	0.000
87	B	138	GLU	-1	-0.870	-0.932	8.647	0.199	0.199	0.000	0.000	0.000	0.000
88	B	139	ALA	0	0.033	0.015	9.364	-0.238	-0.238	0.000	0.000	0.000	0.000
89	B	140	ALA	0	0.013	0.030	11.065	-0.262	-0.262	0.000	0.000	0.000	0.000
90	B	141	GLU	-1	-0.885	-0.942	6.053	1.411	1.411	0.000	0.000	0.000	0.000
91	B	142	GLN	0	-0.015	-0.018	5.005	-1.647	-1.567	-0.001	-0.001	-0.078	0.000
92	B	143	SER	0	-0.075	-0.061	7.556	-0.339	-0.339	0.000	0.000	0.000	0.000
93	B	144	TYR	0	-0.058	-0.043	3.921	-0.880	-0.641	0.000	-0.073	-0.165	0.000
94	B	145	ARG	1	0.793	0.892	9.108	0.512	0.512	0.000	0.000	0.000	0.000
95	B	146	ASN	0	-0.042	-0.042	11.362	-0.217	-0.217	0.000	0.000	0.000	0.000
96	B	147	GLU	-1	-0.838	-0.910	13.985	-0.098	-0.098	0.000	0.000	0.000	0.000
97	B	148	VAL	0	0.005	0.006	12.868	-0.021	-0.021	0.000	0.000	0.000	0.000
98	B	149	PRO	0	-0.010	0.019	15.361	0.047	0.047	0.000	0.000	0.000	0.000
99	B	150	ARG	1	0.943	0.967	18.695	0.062	0.062	0.000	0.000	0.000	0.000
100	B	151	VAL	0	0.004	-0.002	20.336	-0.033	-0.033	0.000	0.000	0.000	0.000
101	B	152	MET	0	-0.018	-0.008	22.924	0.031	0.031	0.000	0.000	0.000	0.000
102	B	153	ASP	-1	-0.828	-0.906	26.512	0.175	0.175	0.000	0.000	0.000	0.000
103	B	154	VAL	0	-0.036	-0.010	28.936	-0.018	-0.018	0.000	0.000	0.000	0.000
104	B	155	HIS	0	-0.008	0.012	30.843	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	156	SER	0	0.017	-0.027	33.953	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	157	PHE	0	0.053	0.011	37.170	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	158	GLN	0	0.016	0.016	38.885	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	159	GLN	0	0.074	0.052	36.148	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	160	LEU	0	-0.001	0.006	33.582	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	161	LEU	0	0.028	0.010	36.317	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	162	GLN	0	-0.059	-0.026	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	163	ARG	1	0.841	0.917	31.539	-0.016	-0.016	0.000	0.000	0.000	0.000
113	B	164	MET	0	-0.055	-0.019	35.514	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	165	GLN	0	-0.023	-0.014	37.093	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	166	ASP	-1	-0.887	-0.933	33.282	-0.020	-0.020	0.000	0.000	0.000	0.000
116	B	167	PHE	0	-0.057	-0.040	30.056	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	168	ASP	-1	-0.826	-0.904	32.842	-0.114	-0.114	0.000	0.000	0.000	0.000
118	B	169	LYS	1	0.775	0.883	34.320	0.074	0.074	0.000	0.000	0.000	0.000
119	B	170	CYS	0	0.005	0.023	34.115	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	171	VAL	0	0.002	0.000	33.836	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	172	VAL	0	0.013	0.005	34.842	0.005	0.005	0.000	0.000	0.000	0.000
122	B	173	ALA	0	-0.009	-0.005	33.178	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	174	TYR	0	-0.122	-0.099	35.326	0.007	0.007	0.000	0.000	0.000	0.000
124	B	175	GLU	-1	-0.847	-0.935	38.913	-0.074	-0.074	0.000	0.000	0.000	0.000
125	B	176	GLU	-1	-0.842	-0.898	41.938	-0.030	-0.030	0.000	0.000	0.000	0.000
126	B	177	SER	0	-0.038	-0.017	45.619	0.002	0.002	0.000	0.000	0.000	0.000
127	B	178	SER	0	-0.006	-0.012	44.394	0.000	0.000	0.000	0.000	0.000	0.000
128	B	179	LYS	1	0.839	0.933	38.398	0.075	0.075	0.000	0.000	0.000	0.000
129	B	180	GLN	0	-0.046	-0.063	40.922	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	181	GLY	0	-0.005	-0.003	39.108	0.003	0.003	0.000	0.000	0.000	0.000
131	B	182	GLU	-1	-0.917	-0.940	40.180	-0.091	-0.091	0.000	0.000	0.000	0.000
132	B	183	ILE	0	0.019	0.016	42.357	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	184	SER	0	-0.032	-0.025	37.655	0.003	0.003	0.000	0.000	0.000	0.000
134	B	185	ALA	0	0.050	0.017	39.383	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	186	PHE	0	0.014	0.005	29.959	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	187	SER	0	0.006	-0.001	34.231	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	188	ALA	0	0.044	0.023	35.046	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	189	ILE	0	0.017	0.015	34.379	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	190	VAL	0	0.005	-0.003	29.662	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	191	SER	0	-0.028	-0.016	31.656	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	192	SER	0	-0.067	-0.043	33.631	-0.006	-0.006	0.000	0.000	0.000	0.000
142	B	193	LEU	0	-0.011	0.013	31.387	0.005	0.005	0.000	0.000	0.000	0.000
143	B	194	PRO	0	0.006	0.007	31.716	-0.018	-0.018	0.000	0.000	0.000	0.000
144	B	195	LYS	1	0.979	0.993	25.694	0.330	0.330	0.000	0.000	0.000	0.000
145	B	196	GLY	0	-0.021	-0.001	27.265	0.010	0.010	0.000	0.000	0.000	0.000
146	B	197	SER	0	-0.048	-0.023	28.284	0.016	0.016	0.000	0.000	0.000	0.000
147	B	198	SER	0	-0.028	-0.034	28.853	-0.017	-0.017	0.000	0.000	0.000	0.000
148	B	199	LEU	0	-0.012	-0.004	29.261	0.006	0.006	0.000	0.000	0.000	0.000
149	B	200	LEU	0	-0.015	0.017	29.308	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	201	ILE	0	-0.016	-0.012	28.517	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	202	VAL	0	0.012	0.014	30.593	0.008	0.008	0.000	0.000	0.000	0.000
152	B	203	PHE	0	0.033	0.003	28.550	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	204	GLY	0	0.047	0.020	32.786	0.011	0.011	0.000	0.000	0.000	0.000
154	B	205	PRO	0	0.024	0.049	32.638	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	206	GLU	-1	-0.846	-0.927	32.196	0.026	0.026	0.000	0.000	0.000	0.000
156	B	207	GLY	0	0.022	0.015	34.685	0.006	0.006	0.000	0.000	0.000	0.000
157	B	208	GLY	0	-0.017	0.002	36.554	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	209	LEU	0	0.003	-0.004	36.172	0.008	0.008	0.000	0.000	0.000	0.000
159	B	210	THR	0	-0.056	-0.042	39.144	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	211	GLU	-1	-0.751	-0.865	42.820	-0.011	-0.011	0.000	0.000	0.000	0.000
161	B	212	ALA	0	0.087	0.041	45.578	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	213	GLU	-1	-0.880	-0.916	39.669	0.011	0.011	0.000	0.000	0.000	0.000
163	B	214	VAL	0	0.045	0.003	40.545	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	215	GLU	-1	-0.929	-0.939	42.618	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	216	ARG	1	0.931	0.950	43.985	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	217	LEU	0	-0.054	-0.038	38.021	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	218	THR	0	-0.023	-0.018	41.474	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	219	GLU	-1	-0.949	-0.980	43.936	-0.015	-0.015	0.000	0.000	0.000	0.000
169	B	220	GLN	0	-0.076	-0.043	41.046	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	221	ASP	-1	-0.827	-0.906	41.087	-0.066	-0.066	0.000	0.000	0.000	0.000
171	B	222	GLY	0	-0.001	0.007	38.933	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	223	VAL	0	-0.023	-0.026	38.814	0.002	0.002	0.000	0.000	0.000	0.000
173	B	224	THR	0	0.025	0.016	38.568	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	225	CYS	0	-0.058	-0.015	36.839	-0.009	-0.009	0.000	0.000	0.000	0.000
175	B	226	GLY	0	0.023	0.030	37.223	0.000	0.000	0.000	0.000	0.000	0.000
176	B	227	LEU	0	0.018	0.013	31.454	-0.008	-0.008	0.000	0.000	0.000	0.000
177	B	228	GLY	0	0.011	0.009	34.365	-0.014	-0.014	0.000	0.000	0.000	0.000
178	B	229	PRO	0	0.054	0.032	36.847	0.008	0.008	0.000	0.000	0.000	0.000
179	B	230	ARG	1	0.961	0.988	33.130	0.139	0.139	0.000	0.000	0.000	0.000
180	B	231	ILE	0	0.019	0.011	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	232	LEU	0	-0.018	-0.003	30.233	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	233	ARG	1	0.955	0.982	29.418	0.049	0.049	0.000	0.000	0.000	0.000
183	B	234	THR	0	0.001	-0.012	29.416	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	235	GLU	-1	-0.776	-0.910	25.320	-0.019	-0.019	0.000	0.000	0.000	0.000
185	B	236	THR	0	-0.062	-0.038	25.311	-0.011	-0.011	0.000	0.000	0.000	0.000
186	B	237	ALA	0	0.017	0.009	27.298	-0.020	-0.020	0.000	0.000	0.000	0.000
187	B	238	PRO	0	0.049	0.021	25.268	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	239	LEU	0	0.030	0.027	21.598	-0.019	-0.019	0.000	0.000	0.000	0.000
189	B	240	TYR	0	-0.044	-0.022	24.446	-0.035	-0.035	0.000	0.000	0.000	0.000
190	B	241	ALA	0	0.004	0.000	27.148	-0.014	-0.014	0.000	0.000	0.000	0.000
191	B	242	LEU	0	0.002	0.012	21.611	0.000	0.000	0.000	0.000	0.000	0.000
192	B	243	SER	0	0.004	-0.007	23.234	-0.036	-0.036	0.000	0.000	0.000	0.000
193	B	244	ALA	0	-0.035	-0.020	24.215	-0.016	-0.016	0.000	0.000	0.000	0.000
194	B	245	ILE	0	0.006	0.003	25.163	0.000	0.000	0.000	0.000	0.000	0.000
195	B	246	SER	0	0.001	0.011	21.371	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	247	TYR	0	-0.003	-0.016	23.700	0.002	0.002	0.000	0.000	0.000	0.000
197	B	248	GLN	0	0.028	0.006	26.045	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	249	THR	0	-0.042	-0.060	25.711	-0.007	-0.007	0.000	0.000	0.000	0.000
199	B	250	GLU	-1	-0.841	-0.907	20.670	-0.486	-0.486	0.000	0.000	0.000	0.000
200	B	251	LEU	0	-0.057	-0.027	21.421	-0.010	-0.010	0.000	0.000	0.000	0.000
201	B	252	LEU	0	-0.056	-0.009	25.224	0.011	0.011	0.000	0.000	0.000	0.000
202	B	253	ARG	1	0.810	0.934	25.350	0.261	0.261	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:GLN)