FMO DATABASE

FMODB ID: 6YK6Z

Calculation Name: 4MKR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MKR

Chain ID: B

ChEMBL ID:

UniProt ID: A0A096

Base Structure: X-ray

Registration Date: 2023-09-23

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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2844910.016349
FMO2-HF: Nuclear repulsion	2753349.353712
FMO2-HF: Total energy	-91560.662637
FMO2-MP2: Total energy	-91828.904192

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(B:49:VAL)

Summations of interaction energy for fragment #1(B:49: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.
-2.627	-6.882	30.467	-8.491	-17.722	-0.03

Interaction energy analysis for fragmet #1(B:49:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.017

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	51	LEU	0	-0.001	-0.013	2.085	2.941	-1.120	12.119	-2.556	-5.502	-0.003
4	B	52	LYS	1	0.971	0.991	3.640	0.163	0.233	0.018	0.010	-0.099	0.000
5	B	53	ASN	0	0.030	0.012	7.192	0.101	0.101	0.000	0.000	0.000	0.000
6	B	54	LEU	0	-0.055	-0.017	8.939	0.040	0.040	0.000	0.000	0.000	0.000
7	B	55	TYR	0	0.001	-0.022	11.808	0.013	0.013	0.000	0.000	0.000	0.000
8	B	56	LEU	0	0.044	0.039	12.114	-0.017	-0.017	0.000	0.000	0.000	0.000
9	B	57	SER	0	0.008	-0.022	14.818	0.032	0.032	0.000	0.000	0.000	0.000
10	B	58	CYS	0	-0.073	-0.026	17.162	-0.030	-0.030	0.000	0.000	0.000	0.000
11	B	59	ASP	-1	-0.870	-0.936	18.092	-0.073	-0.073	0.000	0.000	0.000	0.000
12	B	60	PRO	0	-0.031	-0.012	20.938	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	86	GLY	0	0.035	0.015	12.385	0.010	0.010	0.000	0.000	0.000	0.000
14	B	87	PHE	0	-0.022	-0.013	11.758	-0.042	-0.042	0.000	0.000	0.000	0.000
15	B	88	GLY	0	0.053	0.007	11.129	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	89	VAL	0	-0.060	-0.020	9.515	0.052	0.052	0.000	0.000	0.000	0.000
17	B	90	GLY	0	0.049	0.017	6.571	-0.124	-0.124	0.000	0.000	0.000	0.000
18	B	91	LYS	1	0.857	0.936	6.655	0.045	0.045	0.000	0.000	0.000	0.000
19	B	92	VAL	0	0.038	0.020	2.120	-0.709	-0.905	2.761	-0.536	-2.029	0.002
20	B	93	VAL	0	-0.048	-0.020	3.651	-0.068	0.078	0.001	0.013	-0.161	0.000
21	B	94	ASP	-1	-0.901	-0.936	2.307	-1.697	-0.961	3.089	-1.765	-2.059	-0.015
22	B	102	THR	0	0.051	0.024	6.114	0.027	0.027	0.000	0.000	0.000	0.000
23	B	103	GLY	0	-0.140	-0.078	6.948	-0.105	-0.105	0.000	0.000	0.000	0.000
24	B	104	ASP	-1	-0.868	-0.927	6.059	1.104	1.104	0.000	0.000	0.000	0.000
25	B	105	TYR	0	-0.011	-0.019	6.574	-0.027	-0.027	0.000	0.000	0.000	0.000
26	B	106	VAL	0	-0.013	-0.017	3.913	-0.074	0.099	0.000	-0.026	-0.148	0.000
27	B	107	TRP	0	0.018	0.002	7.098	-0.157	-0.157	0.000	0.000	0.000	0.000
28	B	108	GLY	0	0.057	0.029	7.845	0.115	0.115	0.000	0.000	0.000	0.000
29	B	109	LEU	0	-0.061	-0.012	8.517	-0.043	-0.043	0.000	0.000	0.000	0.000
30	B	110	ILE	0	-0.019	-0.001	6.181	-0.139	-0.139	0.000	0.000	0.000	0.000
31	B	111	GLY	0	0.034	0.015	8.525	0.088	0.088	0.000	0.000	0.000	0.000
32	B	112	TRP	0	-0.012	-0.023	11.055	0.031	0.031	0.000	0.000	0.000	0.000
33	B	113	GLU	-1	-0.905	-0.966	12.231	-0.484	-0.484	0.000	0.000	0.000	0.000
34	B	114	GLU	-1	-0.945	-0.960	11.801	-0.368	-0.368	0.000	0.000	0.000	0.000
35	B	115	TYR	0	-0.014	-0.027	7.668	0.067	0.067	0.000	0.000	0.000	0.000
36	B	116	SER	0	-0.041	-0.012	5.958	0.086	0.086	0.000	0.000	0.000	0.000
37	B	117	LEU	0	0.022	0.017	4.170	-1.008	-0.838	-0.001	-0.066	-0.102	0.000
38	B	118	ILE	0	-0.002	-0.012	2.049	1.963	-0.355	7.792	-1.771	-3.703	-0.002
39	B	119	THR	0	0.010	0.010	2.786	-4.240	-2.142	0.340	-1.118	-1.320	-0.013
40	B	120	LYS	1	0.974	0.981	5.474	0.559	0.559	0.000	0.000	0.000	0.000
41	B	121	PRO	0	0.061	0.023	2.789	-0.867	-0.265	0.241	-0.171	-0.672	0.001
42	B	122	GLN	0	-0.024	-0.028	4.423	0.175	0.280	-0.001	-0.006	-0.097	0.000
43	B	123	GLY	0	-0.001	0.019	6.968	-0.045	-0.045	0.000	0.000	0.000	0.000
44	B	124	LEU	0	-0.022	0.001	2.216	0.748	-1.032	4.108	-0.499	-1.830	0.000
45	B	125	PHE	0	-0.024	-0.008	6.285	0.195	0.195	0.000	0.000	0.000	0.000
46	B	126	LYS	1	0.913	0.948	6.300	-1.059	-1.059	0.000	0.000	0.000	0.000
47	B	127	ILE	0	-0.032	-0.013	9.675	-0.075	-0.075	0.000	0.000	0.000	0.000
48	B	128	HIS	1	0.832	0.910	11.904	-0.400	-0.400	0.000	0.000	0.000	0.000
49	B	129	HIS	1	0.850	0.912	14.535	-0.199	-0.199	0.000	0.000	0.000	0.000
50	B	130	THR	0	0.015	-0.002	13.430	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	131	GLU	-1	-0.819	-0.882	16.046	0.148	0.148	0.000	0.000	0.000	0.000
52	B	132	ILE	0	-0.066	-0.013	17.616	-0.022	-0.022	0.000	0.000	0.000	0.000
53	B	133	PRO	0	0.036	0.008	18.030	0.005	0.005	0.000	0.000	0.000	0.000
54	B	134	LEU	0	0.042	0.000	12.133	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	135	SER	0	0.021	0.020	14.682	0.002	0.002	0.000	0.000	0.000	0.000
56	B	136	TYR	0	0.040	0.001	16.819	-0.015	-0.015	0.000	0.000	0.000	0.000
57	B	137	TYR	0	0.001	0.012	13.189	0.005	0.005	0.000	0.000	0.000	0.000
58	B	138	THR	0	-0.016	0.003	14.235	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	139	GLY	0	0.045	0.013	16.031	-0.014	-0.014	0.000	0.000	0.000	0.000
60	B	140	ILE	0	-0.014	-0.010	19.272	0.010	0.010	0.000	0.000	0.000	0.000
61	B	141	LEU	0	0.010	-0.012	17.070	0.005	0.005	0.000	0.000	0.000	0.000
62	B	142	GLY	0	0.039	0.028	15.595	0.023	0.023	0.000	0.000	0.000	0.000
63	B	143	MET	0	0.023	0.032	15.560	0.016	0.016	0.000	0.000	0.000	0.000
64	B	144	VAL	0	0.025	0.034	17.193	0.006	0.006	0.000	0.000	0.000	0.000
65	B	145	GLY	0	-0.005	-0.020	20.151	0.002	0.002	0.000	0.000	0.000	0.000
66	B	146	LEU	0	0.017	0.016	16.924	0.002	0.002	0.000	0.000	0.000	0.000
67	B	147	THR	0	0.004	-0.033	20.434	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	148	ALA	0	-0.052	-0.028	22.520	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	149	TYR	0	0.004	0.008	23.100	0.000	0.000	0.000	0.000	0.000	0.000
70	B	150	VAL	0	0.039	0.014	22.015	0.001	0.001	0.000	0.000	0.000	0.000
71	B	151	GLY	0	0.066	0.032	25.048	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	152	PHE	0	-0.046	-0.033	27.604	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	153	TYR	0	-0.029	-0.039	27.220	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	154	ASP	-1	-0.918	-0.938	27.319	0.061	0.061	0.000	0.000	0.000	0.000
75	B	155	ILE	0	0.030	0.028	27.657	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	156	CYS	0	-0.071	-0.037	30.808	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	157	SER	0	-0.052	-0.017	33.052	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	158	PRO	0	0.001	0.018	33.453	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	159	LYS	1	0.964	0.970	36.369	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	160	LYS	1	0.907	0.935	38.529	-0.042	-0.042	0.000	0.000	0.000	0.000
81	B	161	GLY	0	-0.010	-0.004	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	162	GLU	-1	-0.856	-0.927	39.787	0.024	0.024	0.000	0.000	0.000	0.000
83	B	163	ARG	1	0.831	0.923	41.336	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	164	VAL	0	0.020	0.002	35.709	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	165	PHE	0	0.004	-0.002	38.557	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	166	VAL	0	0.009	0.011	32.663	0.001	0.001	0.000	0.000	0.000	0.000
87	B	167	SER	0	0.038	0.009	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	168	ALA	0	0.023	0.008	31.424	0.000	0.000	0.000	0.000	0.000	0.000
89	B	169	ALA	0	0.017	0.024	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	170	ALA	0	-0.015	-0.002	31.987	0.002	0.002	0.000	0.000	0.000	0.000
91	B	171	GLY	0	-0.013	0.000	28.878	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	172	ALA	0	0.005	-0.005	24.032	0.006	0.006	0.000	0.000	0.000	0.000
93	B	173	VAL	0	0.064	0.024	23.855	0.007	0.007	0.000	0.000	0.000	0.000
94	B	174	GLY	0	0.052	0.026	26.181	0.007	0.007	0.000	0.000	0.000	0.000
95	B	175	GLN	0	0.000	-0.006	28.526	0.010	0.010	0.000	0.000	0.000	0.000
96	B	176	ILE	0	-0.015	0.002	23.977	0.004	0.004	0.000	0.000	0.000	0.000
97	B	177	VAL	0	0.002	0.013	28.174	0.006	0.006	0.000	0.000	0.000	0.000
98	B	178	GLY	0	0.031	0.012	30.007	0.004	0.004	0.000	0.000	0.000	0.000
99	B	179	GLN	0	-0.013	-0.002	29.632	0.002	0.002	0.000	0.000	0.000	0.000
100	B	180	PHE	0	0.013	-0.001	24.953	0.004	0.004	0.000	0.000	0.000	0.000
101	B	181	ALA	0	0.022	0.018	31.163	0.003	0.003	0.000	0.000	0.000	0.000
102	B	182	LYS	1	0.825	0.901	34.494	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	183	GLN	0	-0.016	-0.019	30.507	0.004	0.004	0.000	0.000	0.000	0.000
104	B	184	PHE	0	0.012	0.029	33.654	0.003	0.003	0.000	0.000	0.000	0.000
105	B	185	GLY	0	-0.041	-0.028	35.894	0.001	0.001	0.000	0.000	0.000	0.000
106	B	186	CYS	0	-0.076	-0.016	37.885	0.000	0.000	0.000	0.000	0.000	0.000
107	B	187	TYR	0	-0.021	0.000	39.773	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	188	VAL	0	-0.014	-0.015	36.378	0.000	0.000	0.000	0.000	0.000	0.000
109	B	189	VAL	0	0.027	0.015	39.595	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	190	GLY	0	-0.006	-0.004	37.384	0.000	0.000	0.000	0.000	0.000	0.000
111	B	191	SER	0	-0.018	0.004	37.017	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	192	ALA	0	-0.012	-0.021	36.153	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	193	GLY	0	0.040	0.014	36.616	0.001	0.001	0.000	0.000	0.000	0.000
114	B	194	SER	0	-0.007	-0.019	37.908	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	195	ASP	-1	-0.761	-0.882	39.508	-0.019	-0.019	0.000	0.000	0.000	0.000
116	B	196	GLU	-1	-0.788	-0.867	35.780	-0.028	-0.028	0.000	0.000	0.000	0.000
117	B	197	LYS	1	0.804	0.872	32.875	0.033	0.033	0.000	0.000	0.000	0.000
118	B	198	VAL	0	0.013	0.012	36.933	0.003	0.003	0.000	0.000	0.000	0.000
119	B	199	ASN	0	0.026	-0.002	39.627	0.002	0.002	0.000	0.000	0.000	0.000
120	B	200	LEU	0	-0.007	0.013	33.258	0.002	0.002	0.000	0.000	0.000	0.000
121	B	201	LEU	0	-0.051	-0.035	33.841	0.003	0.003	0.000	0.000	0.000	0.000
122	B	202	LYS	1	0.812	0.912	36.988	0.001	0.001	0.000	0.000	0.000	0.000
123	B	203	THR	0	-0.001	0.002	38.760	0.001	0.001	0.000	0.000	0.000	0.000
124	B	204	LYS	1	0.927	0.965	31.225	0.008	0.008	0.000	0.000	0.000	0.000
125	B	205	PHE	0	-0.059	-0.048	29.617	0.002	0.002	0.000	0.000	0.000	0.000
126	B	206	GLY	0	0.025	0.027	34.394	0.002	0.002	0.000	0.000	0.000	0.000
127	B	207	PHE	0	-0.005	-0.008	33.995	0.002	0.002	0.000	0.000	0.000	0.000
128	B	208	ASP	-1	-0.771	-0.847	38.723	0.013	0.013	0.000	0.000	0.000	0.000
129	B	209	GLU	-1	-0.861	-0.932	41.827	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	210	ALA	0	0.000	-0.012	39.814	0.000	0.000	0.000	0.000	0.000	0.000
131	B	211	PHE	0	-0.002	0.015	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	212	ASN	0	0.050	0.002	40.993	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	213	TYR	0	0.007	-0.002	37.081	0.000	0.000	0.000	0.000	0.000	0.000
134	B	214	LYS	1	0.966	0.989	39.022	0.036	0.036	0.000	0.000	0.000	0.000
135	B	215	LYS	1	0.820	0.925	44.304	0.020	0.020	0.000	0.000	0.000	0.000
136	B	216	GLU	-1	-0.814	-0.901	45.961	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	217	PRO	0	-0.015	0.012	47.859	0.000	0.000	0.000	0.000	0.000	0.000
138	B	218	ASP	-1	-0.834	-0.921	49.840	-0.011	-0.011	0.000	0.000	0.000	0.000
139	B	219	LEU	0	0.073	0.015	42.911	0.002	0.002	0.000	0.000	0.000	0.000
140	B	220	THR	0	0.047	0.024	46.643	0.001	0.001	0.000	0.000	0.000	0.000
141	B	221	LYS	1	0.935	0.972	48.436	0.011	0.011	0.000	0.000	0.000	0.000
142	B	222	ALA	0	-0.047	-0.021	46.599	0.001	0.001	0.000	0.000	0.000	0.000
143	B	223	LEU	0	0.002	-0.004	42.340	0.001	0.001	0.000	0.000	0.000	0.000
144	B	224	LYS	1	0.927	0.966	46.408	0.000	0.000	0.000	0.000	0.000	0.000
145	B	225	ARG	1	0.779	0.866	48.567	0.009	0.009	0.000	0.000	0.000	0.000
146	B	226	TYR	0	-0.001	0.014	45.448	0.000	0.000	0.000	0.000	0.000	0.000
147	B	227	PHE	0	0.004	0.004	41.562	0.002	0.002	0.000	0.000	0.000	0.000
148	B	228	PRO	0	0.040	0.027	47.666	0.000	0.000	0.000	0.000	0.000	0.000
149	B	229	GLU	-1	-0.912	-0.967	49.528	0.012	0.012	0.000	0.000	0.000	0.000
150	B	230	GLY	0	-0.001	0.010	47.811	0.001	0.001	0.000	0.000	0.000	0.000
151	B	231	ILE	0	0.003	-0.017	41.210	0.001	0.001	0.000	0.000	0.000	0.000
152	B	232	ASP	-1	-0.762	-0.860	41.428	0.017	0.017	0.000	0.000	0.000	0.000
153	B	233	ILE	0	0.001	0.016	35.537	0.001	0.001	0.000	0.000	0.000	0.000
154	B	234	TYR	0	-0.048	-0.050	36.511	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	235	PHE	0	0.018	0.009	27.466	0.001	0.001	0.000	0.000	0.000	0.000
156	B	236	GLU	-1	-0.726	-0.851	32.772	-0.018	-0.018	0.000	0.000	0.000	0.000
157	B	237	ASN	0	-0.020	-0.039	29.146	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	238	VAL	0	-0.036	-0.028	31.427	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	239	GLY	0	0.041	0.023	34.246	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	240	GLY	0	0.039	0.013	36.706	0.000	0.000	0.000	0.000	0.000	0.000
161	B	241	PRO	0	0.102	0.040	40.001	0.003	0.003	0.000	0.000	0.000	0.000
162	B	242	MET	0	-0.047	0.000	38.690	0.003	0.003	0.000	0.000	0.000	0.000
163	B	243	LEU	0	-0.005	0.009	37.829	0.003	0.003	0.000	0.000	0.000	0.000
164	B	244	GLU	-1	-0.843	-0.920	40.483	-0.013	-0.013	0.000	0.000	0.000	0.000
165	B	245	ALA	0	-0.008	0.015	43.813	0.002	0.002	0.000	0.000	0.000	0.000
166	B	246	VAL	0	-0.002	-0.021	39.788	0.002	0.002	0.000	0.000	0.000	0.000
167	B	247	LEU	0	-0.022	-0.008	41.774	0.002	0.002	0.000	0.000	0.000	0.000
168	B	248	HIS	0	0.034	0.014	44.612	0.003	0.003	0.000	0.000	0.000	0.000
169	B	249	ASN	0	-0.110	-0.048	45.890	0.002	0.002	0.000	0.000	0.000	0.000
170	B	250	MET	0	-0.027	0.019	39.926	0.002	0.002	0.000	0.000	0.000	0.000
171	B	251	ARG	1	0.787	0.881	45.077	-0.014	-0.014	0.000	0.000	0.000	0.000
172	B	252	ILE	0	0.000	-0.017	45.499	0.000	0.000	0.000	0.000	0.000	0.000
173	B	253	LYS	1	0.911	0.959	42.351	-0.022	-0.022	0.000	0.000	0.000	0.000
174	B	254	GLY	0	0.041	0.043	41.729	0.002	0.002	0.000	0.000	0.000	0.000
175	B	255	ARG	1	0.768	0.856	36.638	-0.024	-0.024	0.000	0.000	0.000	0.000
176	B	256	ILE	0	0.013	0.004	35.257	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	257	ALA	0	0.045	0.034	30.513	0.001	0.001	0.000	0.000	0.000	0.000
178	B	258	ALA	0	-0.039	-0.040	31.598	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	259	CYS	0	0.014	0.006	26.551	0.001	0.001	0.000	0.000	0.000	0.000
180	B	260	GLY	0	-0.012	-0.006	26.945	-0.007	-0.007	0.000	0.000	0.000	0.000
181	B	261	MET	0	-0.041	-0.036	29.127	0.006	0.006	0.000	0.000	0.000	0.000
182	B	262	ILE	0	-0.042	0.000	31.360	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	263	SER	0	-0.024	-0.043	33.348	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	264	GLN	0	0.002	0.019	36.216	0.004	0.004	0.000	0.000	0.000	0.000
185	B	265	TYR	0	-0.014	0.013	34.841	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	266	ASN	0	-0.012	-0.036	32.179	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	267	LEU	0	0.012	0.006	32.340	0.002	0.002	0.000	0.000	0.000	0.000
188	B	268	GLU	-1	-0.872	-0.929	36.340	-0.045	-0.045	0.000	0.000	0.000	0.000
189	B	269	LYS	1	0.893	0.970	38.888	0.034	0.034	0.000	0.000	0.000	0.000
190	B	270	PRO	0	-0.025	-0.023	36.513	0.000	0.000	0.000	0.000	0.000	0.000
191	B	271	GLU	-1	-0.864	-0.926	39.096	-0.027	-0.027	0.000	0.000	0.000	0.000
192	B	272	GLY	0	-0.051	-0.018	40.679	0.001	0.001	0.000	0.000	0.000	0.000
193	B	273	VAL	0	-0.024	-0.011	40.701	0.001	0.001	0.000	0.000	0.000	0.000
194	B	274	HIS	0	-0.033	-0.033	43.711	0.000	0.000	0.000	0.000	0.000	0.000
195	B	275	ASN	0	0.031	-0.006	45.394	0.001	0.001	0.000	0.000	0.000	0.000
196	B	276	LEU	0	0.065	0.009	41.081	0.002	0.002	0.000	0.000	0.000	0.000
197	B	277	PHE	0	0.047	0.044	45.150	0.002	0.002	0.000	0.000	0.000	0.000
198	B	278	LEU	0	-0.013	-0.005	47.002	0.002	0.002	0.000	0.000	0.000	0.000
199	B	279	ILE	0	-0.011	-0.007	41.051	0.002	0.002	0.000	0.000	0.000	0.000
200	B	280	VAL	0	0.006	0.004	45.163	0.002	0.002	0.000	0.000	0.000	0.000
201	B	281	GLY	0	0.018	0.008	47.773	0.002	0.002	0.000	0.000	0.000	0.000
202	B	282	LYS	1	0.814	0.895	46.613	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	283	ARG	1	0.861	0.942	45.394	-0.010	-0.010	0.000	0.000	0.000	0.000
204	B	284	ILE	0	-0.019	0.004	40.669	0.002	0.002	0.000	0.000	0.000	0.000
205	B	285	ARG	1	0.843	0.929	33.555	-0.029	-0.029	0.000	0.000	0.000	0.000
206	B	286	LEU	0	-0.027	-0.019	35.571	0.000	0.000	0.000	0.000	0.000	0.000
207	B	287	GLU	-1	-0.844	-0.919	30.949	0.025	0.025	0.000	0.000	0.000	0.000
208	B	288	GLY	0	-0.007	0.010	30.311	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	289	PHE	0	-0.012	-0.007	24.511	0.005	0.005	0.000	0.000	0.000	0.000
210	B	290	LEU	0	0.095	0.039	21.633	-0.009	-0.009	0.000	0.000	0.000	0.000
211	B	291	VAL	0	-0.012	-0.010	18.176	0.010	0.010	0.000	0.000	0.000	0.000
212	B	292	PHE	0	-0.024	-0.028	15.210	0.014	0.014	0.000	0.000	0.000	0.000
213	B	293	ASP	-1	-0.896	-0.922	17.555	0.039	0.039	0.000	0.000	0.000	0.000
214	B	294	HIS	0	-0.052	-0.035	19.257	0.019	0.019	0.000	0.000	0.000	0.000
215	B	295	TYR	0	-0.007	-0.014	13.563	0.010	0.010	0.000	0.000	0.000	0.000
216	B	296	GLY	0	-0.006	-0.002	15.675	0.030	0.030	0.000	0.000	0.000	0.000
217	B	297	SER	0	0.027	0.013	17.454	0.013	0.013	0.000	0.000	0.000	0.000
218	B	298	TYR	0	-0.036	-0.008	13.636	-0.021	-0.021	0.000	0.000	0.000	0.000
219	B	299	PRO	0	-0.012	-0.014	15.320	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	300	GLU	-1	-0.888	-0.936	17.801	0.180	0.180	0.000	0.000	0.000	0.000
221	B	301	PHE	0	-0.082	-0.034	18.140	-0.017	-0.017	0.000	0.000	0.000	0.000
222	B	302	GLU	-1	-0.818	-0.919	15.362	0.258	0.258	0.000	0.000	0.000	0.000
223	B	303	GLU	-1	-0.872	-0.920	19.425	0.179	0.179	0.000	0.000	0.000	0.000
224	B	304	LYS	1	0.856	0.946	21.011	-0.099	-0.099	0.000	0.000	0.000	0.000
225	B	305	VAL	0	-0.058	-0.037	24.575	0.001	0.001	0.000	0.000	0.000	0.000
226	B	306	VAL	0	0.003	0.013	23.168	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	340	VAL	0	-0.020	-0.030	29.613	0.002	0.002	0.000	0.000	0.000	0.000
228	B	341	GLY	0	0.022	0.019	27.850	0.002	0.002	0.000	0.000	0.000	0.000
229	B	342	LYS	1	0.849	0.931	23.038	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	343	GLN	0	0.007	-0.002	23.341	0.011	0.011	0.000	0.000	0.000	0.000
231	B	344	VAL	0	-0.005	0.012	17.414	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	345	VAL	0	0.004	0.016	17.576	0.009	0.009	0.000	0.000	0.000	0.000
233	B	346	VAL	0	-0.042	-0.032	16.662	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	347	VAL	0	0.057	0.040	13.515	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	348	SER	0	-0.012	-0.006	13.473	0.003	0.003	0.000	0.000	0.000	0.000
236	B	349	ARG	1	0.944	0.969	14.144	0.130	0.130	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:49:VAL)