FMO DATABASE

FMODB ID: Z6LYN

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	OptHSide
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	-2278060.014474
FMO2-HF: Nuclear repulsion	2197862.595151
FMO2-HF: Total energy	-80197.419322
FMO2-MP2: Total energy	-80429.859604

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.
-20.489	-16.859	11.343	-6.327	-8.647	0.026

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 : 0.019 / q_NPA : 0.016

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	-0.049	-0.029	1.847	-15.839	-14.100	10.456	-5.672	-6.524	0.027
4	B	5	PHE	0	-0.039	-0.013	6.083	-0.518	-0.518	0.000	0.000	0.000	0.000
5	B	6	ILE	0	-0.065	-0.032	9.393	0.373	0.373	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.867	-0.954	11.884	0.192	0.192	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.081	-0.028	14.957	-0.043	-0.043	0.000	0.000	0.000	0.000
8	B	9	THR	0	-0.022	-0.022	16.049	-0.055	-0.055	0.000	0.000	0.000	0.000
9	B	10	LYS	1	0.832	0.912	17.720	0.319	0.319	0.000	0.000	0.000	0.000
10	B	40	GLN	0	-0.010	0.003	6.011	0.230	0.230	0.000	0.000	0.000	0.000
11	B	41	ILE	0	-0.032	-0.034	2.325	-1.415	-0.491	0.886	-0.438	-1.372	-0.001
12	B	42	ILE	0	-0.002	-0.005	3.606	0.260	0.979	0.004	-0.189	-0.534	0.000
13	B	43	CYS	0	-0.028	-0.003	5.355	0.250	0.262	-0.001	-0.009	-0.001	0.000
14	B	44	CYS	0	0.006	0.009	8.103	-0.127	-0.127	0.000	0.000	0.000	0.000
15	B	45	SER	0	-0.026	-0.017	10.998	0.201	0.201	0.000	0.000	0.000	0.000
16	B	46	GLN	0	0.082	0.047	14.170	0.003	0.003	0.000	0.000	0.000	0.000
17	B	47	ASP	-1	-0.841	-0.887	16.484	-0.285	-0.285	0.000	0.000	0.000	0.000
18	B	48	GLY	0	0.025	0.022	15.431	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	49	PHE	0	-0.016	-0.013	15.483	-0.072	-0.072	0.000	0.000	0.000	0.000
20	B	50	GLU	-1	-0.690	-0.813	9.428	-2.019	-2.019	0.000	0.000	0.000	0.000
21	B	51	ALA	0	0.005	-0.010	10.144	0.135	0.135	0.000	0.000	0.000	0.000
22	B	52	LYS	1	0.867	0.948	7.064	1.287	1.287	0.000	0.000	0.000	0.000
23	B	53	CYS	0	-0.026	0.007	7.562	0.442	0.442	0.000	0.000	0.000	0.000
24	B	65	CYS	0	-0.029	-0.031	9.564	0.007	0.007	0.000	0.000	0.000	0.000
25	B	66	LEU	0	0.014	0.007	11.649	0.031	0.031	0.000	0.000	0.000	0.000
26	B	67	VAL	0	0.036	0.010	11.800	-0.139	-0.139	0.000	0.000	0.000	0.000
27	B	68	ILE	0	-0.041	-0.017	10.666	0.095	0.095	0.000	0.000	0.000	0.000
28	B	69	GLU	-1	-0.869	-0.947	11.792	-1.208	-1.208	0.000	0.000	0.000	0.000
29	B	70	TRP	0	-0.011	0.000	12.302	-0.184	-0.184	0.000	0.000	0.000	0.000
30	B	71	THR	0	0.032	-0.011	9.956	0.165	0.165	0.000	0.000	0.000	0.000
31	B	72	ASN	0	-0.079	-0.039	13.326	0.129	0.129	0.000	0.000	0.000	0.000
32	B	73	GLU	-1	-0.894	-0.916	11.264	-1.461	-1.461	0.000	0.000	0.000	0.000
33	B	74	ASN	0	-0.027	-0.023	14.241	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	75	ARG	1	0.823	0.899	10.407	1.627	1.627	0.000	0.000	0.000	0.000
35	B	76	GLU	-1	-0.770	-0.840	15.541	-0.486	-0.486	0.000	0.000	0.000	0.000
36	B	77	LEU	0	0.028	0.030	18.159	0.007	0.007	0.000	0.000	0.000	0.000
37	B	78	PRO	0	-0.077	-0.034	21.399	0.028	0.028	0.000	0.000	0.000	0.000
38	B	79	ILE	0	-0.037	-0.019	24.414	0.025	0.025	0.000	0.000	0.000	0.000
39	B	80	LYS	1	0.928	0.966	24.688	0.176	0.176	0.000	0.000	0.000	0.000
40	B	81	VAL	0	0.027	0.016	24.513	0.022	0.022	0.000	0.000	0.000	0.000
41	B	82	TYR	0	-0.003	-0.012	24.716	0.006	0.006	0.000	0.000	0.000	0.000
42	B	83	ILE	0	0.021	0.004	24.273	0.002	0.002	0.000	0.000	0.000	0.000
43	B	84	ALA	0	0.055	0.036	27.010	0.021	0.021	0.000	0.000	0.000	0.000
44	B	85	SER	0	-0.034	-0.020	28.093	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	86	GLY	0	0.025	0.006	30.288	0.013	0.013	0.000	0.000	0.000	0.000
46	B	87	LEU	0	-0.015	-0.019	29.501	0.001	0.001	0.000	0.000	0.000	0.000
47	B	88	PRO	0	-0.005	0.016	27.905	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	89	LYS	1	0.900	0.931	30.466	-0.038	-0.038	0.000	0.000	0.000	0.000
49	B	90	GLY	0	-0.014	-0.005	28.550	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	91	ASP	-1	-0.864	-0.934	23.029	0.209	0.209	0.000	0.000	0.000	0.000
51	B	92	LYS	1	0.782	0.878	23.488	-0.030	-0.030	0.000	0.000	0.000	0.000
52	B	93	LEU	0	0.025	0.006	24.199	-0.019	-0.019	0.000	0.000	0.000	0.000
53	B	94	GLU	-1	-0.823	-0.902	19.841	0.297	0.297	0.000	0.000	0.000	0.000
54	B	95	TRP	0	-0.003	-0.007	19.549	-0.027	-0.027	0.000	0.000	0.000	0.000
55	B	96	ILE	0	-0.002	0.002	20.109	-0.032	-0.032	0.000	0.000	0.000	0.000
56	B	97	ILE	0	-0.015	0.006	18.056	-0.036	-0.036	0.000	0.000	0.000	0.000
57	B	98	GLN	0	0.025	0.036	12.882	-0.107	-0.107	0.000	0.000	0.000	0.000
58	B	99	LYS	1	0.849	0.893	15.523	0.093	0.093	0.000	0.000	0.000	0.000
59	B	100	GLY	0	0.033	0.014	18.352	-0.054	-0.054	0.000	0.000	0.000	0.000
60	B	101	THR	0	-0.066	-0.034	14.307	-0.019	-0.019	0.000	0.000	0.000	0.000
61	B	102	GLU	-1	-0.855	-0.902	14.107	-0.430	-0.430	0.000	0.000	0.000	0.000
62	B	103	LEU	0	-0.047	-0.026	15.470	-0.064	-0.064	0.000	0.000	0.000	0.000
63	B	104	GLY	0	0.070	0.032	17.872	0.014	0.014	0.000	0.000	0.000	0.000
64	B	105	ALA	0	-0.057	-0.024	19.271	0.023	0.023	0.000	0.000	0.000	0.000
65	B	106	HIS	0	-0.061	-0.043	19.776	0.009	0.009	0.000	0.000	0.000	0.000
66	B	107	ALA	0	-0.010	-0.011	21.719	0.027	0.027	0.000	0.000	0.000	0.000
67	B	108	PHE	0	-0.013	0.003	19.520	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	109	ILE	0	-0.019	-0.028	24.767	0.021	0.021	0.000	0.000	0.000	0.000
69	B	110	PRO	0	0.018	0.024	26.782	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	111	PHE	0	0.010	-0.002	29.411	0.005	0.005	0.000	0.000	0.000	0.000
71	B	112	GLN	0	-0.014	-0.018	33.194	0.006	0.006	0.000	0.000	0.000	0.000
72	B	113	ALA	0	0.015	0.009	35.903	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	114	ALA	0	-0.004	0.005	37.506	0.007	0.007	0.000	0.000	0.000	0.000
74	B	115	ARG	1	0.821	0.900	38.809	0.002	0.002	0.000	0.000	0.000	0.000
75	B	116	SER	0	-0.046	-0.028	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	117	VAL	0	-0.031	-0.016	35.943	0.002	0.002	0.000	0.000	0.000	0.000
77	B	118	VAL	0	-0.024	0.000	31.678	0.012	0.012	0.000	0.000	0.000	0.000
78	B	129	ARG	1	0.781	0.882	22.454	-0.209	-0.209	0.000	0.000	0.000	0.000
79	B	130	GLU	-1	-0.761	-0.896	21.077	0.332	0.332	0.000	0.000	0.000	0.000
80	B	131	ARG	1	0.803	0.891	18.560	-0.280	-0.280	0.000	0.000	0.000	0.000
81	B	132	TRP	0	0.036	-0.005	18.206	0.034	0.034	0.000	0.000	0.000	0.000
82	B	133	THR	0	0.068	0.049	17.626	-0.050	-0.050	0.000	0.000	0.000	0.000
83	B	134	LYS	1	0.943	0.978	13.803	-0.843	-0.843	0.000	0.000	0.000	0.000
84	B	135	ILE	0	-0.038	-0.018	13.889	0.088	0.088	0.000	0.000	0.000	0.000
85	B	136	ALA	0	0.032	0.022	14.286	-0.041	-0.041	0.000	0.000	0.000	0.000
86	B	137	LYS	1	0.934	0.981	10.178	-1.179	-1.179	0.000	0.000	0.000	0.000
87	B	138	GLU	-1	-0.909	-0.958	8.629	0.423	0.423	0.000	0.000	0.000	0.000
88	B	139	ALA	0	0.029	0.013	9.503	-0.183	-0.183	0.000	0.000	0.000	0.000
89	B	140	ALA	0	-0.013	0.000	11.269	-0.231	-0.231	0.000	0.000	0.000	0.000
90	B	141	GLU	-1	-0.894	-0.964	6.344	1.406	1.406	0.000	0.000	0.000	0.000
91	B	142	GLN	0	0.000	-0.009	4.777	-1.187	-1.098	-0.001	-0.002	-0.086	0.000
92	B	143	SER	0	-0.043	-0.035	7.579	-0.346	-0.346	0.000	0.000	0.000	0.000
93	B	144	TYR	0	-0.088	-0.051	3.839	-0.259	-0.112	-0.001	-0.017	-0.130	0.000
94	B	145	ARG	1	0.820	0.905	9.292	0.506	0.506	0.000	0.000	0.000	0.000
95	B	146	ASN	0	-0.065	-0.058	11.309	-0.235	-0.235	0.000	0.000	0.000	0.000
96	B	147	GLU	-1	-0.841	-0.920	13.705	-0.130	-0.130	0.000	0.000	0.000	0.000
97	B	148	VAL	0	-0.016	0.001	13.078	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	149	PRO	0	0.029	0.039	15.520	0.031	0.031	0.000	0.000	0.000	0.000
99	B	150	ARG	1	0.981	0.988	18.744	0.063	0.063	0.000	0.000	0.000	0.000
100	B	151	VAL	0	-0.018	-0.021	20.802	-0.030	-0.030	0.000	0.000	0.000	0.000
101	B	152	MET	0	-0.026	-0.018	23.443	0.028	0.028	0.000	0.000	0.000	0.000
102	B	153	ASP	-1	-0.829	-0.911	26.981	0.158	0.158	0.000	0.000	0.000	0.000
103	B	154	VAL	0	-0.026	0.004	29.375	-0.015	-0.015	0.000	0.000	0.000	0.000
104	B	155	HIS	0	-0.027	-0.008	31.143	-0.009	-0.009	0.000	0.000	0.000	0.000
105	B	156	SER	0	0.015	-0.016	34.301	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	157	PHE	0	0.058	0.009	37.340	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	158	GLN	0	0.028	0.007	39.141	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	159	GLN	0	0.064	0.055	36.446	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	160	LEU	0	0.005	0.009	33.585	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	161	LEU	0	0.032	0.004	36.512	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	162	GLN	0	-0.054	-0.026	39.271	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	163	ARG	1	0.865	0.936	31.743	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	164	MET	0	-0.045	-0.020	35.596	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	165	GLN	0	-0.029	-0.011	37.107	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	166	ASP	-1	-0.911	-0.956	33.997	-0.031	-0.031	0.000	0.000	0.000	0.000
116	B	167	PHE	0	-0.076	-0.040	30.056	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	168	ASP	-1	-0.782	-0.878	33.092	-0.114	-0.114	0.000	0.000	0.000	0.000
118	B	169	LYS	1	0.837	0.924	34.299	0.076	0.076	0.000	0.000	0.000	0.000
119	B	170	CYS	0	0.011	0.023	34.168	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	171	VAL	0	-0.006	-0.001	33.813	0.000	0.000	0.000	0.000	0.000	0.000
121	B	172	VAL	0	0.016	0.002	34.936	0.005	0.005	0.000	0.000	0.000	0.000
122	B	173	ALA	0	-0.037	-0.018	33.624	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	174	TYR	0	-0.093	-0.082	35.783	0.009	0.009	0.000	0.000	0.000	0.000
124	B	175	GLU	-1	-0.895	-0.960	39.224	-0.069	-0.069	0.000	0.000	0.000	0.000
125	B	176	GLU	-1	-0.813	-0.880	42.058	-0.026	-0.026	0.000	0.000	0.000	0.000
126	B	177	SER	0	-0.037	-0.018	45.653	0.002	0.002	0.000	0.000	0.000	0.000
127	B	178	SER	0	-0.025	-0.029	44.636	0.000	0.000	0.000	0.000	0.000	0.000
128	B	179	LYS	1	0.869	0.962	38.173	0.068	0.068	0.000	0.000	0.000	0.000
129	B	180	GLN	0	-0.027	-0.050	41.085	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	181	GLY	0	-0.010	-0.006	39.738	0.002	0.002	0.000	0.000	0.000	0.000
131	B	182	GLU	-1	-0.908	-0.942	40.740	-0.082	-0.082	0.000	0.000	0.000	0.000
132	B	183	ILE	0	0.016	0.017	42.975	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	184	SER	0	-0.023	0.006	38.125	0.003	0.003	0.000	0.000	0.000	0.000
134	B	185	ALA	0	0.052	0.022	39.897	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	186	PHE	0	0.011	-0.010	30.411	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	187	SER	0	0.008	-0.008	34.391	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	188	ALA	0	0.025	0.019	35.451	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	189	ILE	0	0.034	0.017	34.704	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	190	VAL	0	0.007	0.003	29.970	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	191	SER	0	-0.053	-0.028	32.095	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	192	SER	0	-0.063	-0.040	33.923	-0.006	-0.006	0.000	0.000	0.000	0.000
142	B	193	LEU	0	-0.030	0.012	31.476	0.007	0.007	0.000	0.000	0.000	0.000
143	B	194	PRO	0	0.009	0.009	31.979	-0.017	-0.017	0.000	0.000	0.000	0.000
144	B	195	LYS	1	0.968	0.981	25.601	0.322	0.322	0.000	0.000	0.000	0.000
145	B	196	GLY	0	-0.012	0.003	27.404	0.009	0.009	0.000	0.000	0.000	0.000
146	B	197	SER	0	-0.044	-0.021	28.411	0.013	0.013	0.000	0.000	0.000	0.000
147	B	198	SER	0	-0.042	-0.027	28.914	-0.014	-0.014	0.000	0.000	0.000	0.000
148	B	199	LEU	0	-0.034	-0.021	29.208	0.007	0.007	0.000	0.000	0.000	0.000
149	B	200	LEU	0	-0.010	0.019	29.290	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	201	ILE	0	0.000	-0.002	28.783	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	202	VAL	0	0.011	0.003	30.971	0.008	0.008	0.000	0.000	0.000	0.000
152	B	203	PHE	0	0.034	0.002	28.968	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	204	GLY	0	0.038	0.022	33.066	0.011	0.011	0.000	0.000	0.000	0.000
154	B	205	PRO	0	0.028	0.033	32.830	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	206	GLU	-1	-0.816	-0.919	32.121	0.035	0.035	0.000	0.000	0.000	0.000
156	B	207	GLY	0	-0.030	-0.018	34.959	0.004	0.004	0.000	0.000	0.000	0.000
157	B	208	GLY	0	-0.014	-0.006	37.068	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	209	LEU	0	0.005	0.012	36.552	0.007	0.007	0.000	0.000	0.000	0.000
159	B	210	THR	0	-0.051	-0.027	39.392	0.000	0.000	0.000	0.000	0.000	0.000
160	B	211	GLU	-1	-0.782	-0.898	43.061	-0.009	-0.009	0.000	0.000	0.000	0.000
161	B	212	ALA	0	0.047	0.017	45.880	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	213	GLU	-1	-0.863	-0.932	40.122	0.008	0.008	0.000	0.000	0.000	0.000
163	B	214	VAL	0	0.028	0.000	41.170	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	215	GLU	-1	-0.923	-0.937	43.123	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	216	ARG	1	0.978	0.986	44.098	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	217	LEU	0	-0.063	-0.034	38.289	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	218	THR	0	-0.045	-0.036	41.866	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	219	GLU	-1	-0.951	-0.976	44.170	-0.016	-0.016	0.000	0.000	0.000	0.000
169	B	220	GLN	0	-0.071	-0.036	41.510	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	221	ASP	-1	-0.863	-0.932	41.596	-0.062	-0.062	0.000	0.000	0.000	0.000
171	B	222	GLY	0	-0.046	-0.019	39.148	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	223	VAL	0	-0.012	-0.020	38.996	0.002	0.002	0.000	0.000	0.000	0.000
173	B	224	THR	0	0.034	0.031	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	225	CYS	0	-0.079	-0.028	36.863	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	226	GLY	0	0.071	0.045	37.306	0.002	0.002	0.000	0.000	0.000	0.000
176	B	227	LEU	0	-0.021	-0.021	31.549	-0.008	-0.008	0.000	0.000	0.000	0.000
177	B	228	GLY	0	0.013	0.019	34.507	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	229	PRO	0	0.055	0.016	36.751	0.007	0.007	0.000	0.000	0.000	0.000
179	B	230	ARG	1	0.934	0.965	33.500	0.120	0.120	0.000	0.000	0.000	0.000
180	B	231	ILE	0	-0.011	-0.011	36.025	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	232	LEU	0	0.014	0.018	30.219	0.000	0.000	0.000	0.000	0.000	0.000
182	B	233	ARG	1	0.941	0.975	29.614	0.032	0.032	0.000	0.000	0.000	0.000
183	B	234	THR	0	-0.005	-0.004	29.649	-0.007	-0.007	0.000	0.000	0.000	0.000
184	B	235	GLU	-1	-0.741	-0.886	25.366	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	236	THR	0	-0.044	-0.030	25.648	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	237	ALA	0	0.000	0.009	27.253	-0.018	-0.018	0.000	0.000	0.000	0.000
187	B	238	PRO	0	0.070	0.022	25.434	-0.016	-0.016	0.000	0.000	0.000	0.000
188	B	239	LEU	0	0.022	0.016	21.789	-0.020	-0.020	0.000	0.000	0.000	0.000
189	B	240	TYR	0	-0.022	0.004	24.709	-0.030	-0.030	0.000	0.000	0.000	0.000
190	B	241	ALA	0	0.007	0.009	27.623	-0.015	-0.015	0.000	0.000	0.000	0.000
191	B	242	LEU	0	0.026	0.013	21.821	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	243	SER	0	0.010	-0.004	23.480	-0.039	-0.039	0.000	0.000	0.000	0.000
193	B	244	ALA	0	-0.049	-0.024	24.494	-0.015	-0.015	0.000	0.000	0.000	0.000
194	B	245	ILE	0	-0.020	-0.011	25.268	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	246	SER	0	0.010	-0.013	21.367	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	247	TYR	0	0.019	0.009	23.824	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	248	GLN	0	0.003	-0.017	26.115	-0.007	-0.007	0.000	0.000	0.000	0.000
198	B	249	THR	0	-0.061	-0.061	25.753	-0.006	-0.006	0.000	0.000	0.000	0.000
199	B	250	GLU	-1	-0.812	-0.887	20.676	-0.476	-0.476	0.000	0.000	0.000	0.000
200	B	251	LEU	0	-0.069	-0.022	21.669	-0.016	-0.016	0.000	0.000	0.000	0.000
201	B	252	LEU	0	-0.073	-0.016	25.254	0.012	0.012	0.000	0.000	0.000	0.000
202	B	253	ARG	1	0.893	0.973	25.614	0.250	0.250	0.000	0.000	0.000	0.000

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