FMO DATABASE

FMODB ID: 1N47Z

Calculation Name: 5MQC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: B

ChEMBL ID:

UniProt ID: Q9J7C2

Base Structure: X-ray

Registration Date: 2023-09-20

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2480767.233804
FMO2-HF: Nuclear repulsion	2388052.67941
FMO2-HF: Total energy	-92714.554393
FMO2-MP2: Total energy	-92982.690924

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:1:MET)

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

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.
-8.991	-5.575	1.892	-2.054	-3.255	-0.017

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.028

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	3	GLU	-1	-0.938	-0.957	2.437	-7.806	-4.970	1.883	-1.918	-2.801	-0.016
4	B	4	GLN	0	-0.028	-0.028	3.668	-0.354	0.226	0.009	-0.136	-0.454	-0.001
5	B	5	ILE	0	0.012	0.010	5.817	0.223	0.223	0.000	0.000	0.000	0.000
6	B	6	ASN	0	-0.069	-0.054	8.925	0.232	0.232	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.875	-0.940	10.269	-0.592	-0.592	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.072	-0.024	13.703	0.142	0.142	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.075	-0.037	12.493	0.069	0.069	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.849	-0.917	12.305	-0.567	-0.567	0.000	0.000	0.000	0.000
11	B	11	ASN	0	0.000	0.012	8.565	0.031	0.031	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.874	0.935	10.764	0.556	0.556	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.020	0.028	10.308	-0.070	-0.070	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.030	0.006	12.864	0.051	0.051	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.061	-0.033	16.109	-0.029	-0.029	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.011	0.014	13.899	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.938	-0.957	17.256	-0.035	-0.035	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.061	-0.035	19.365	0.008	0.008	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.021	0.006	21.106	0.003	0.003	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.956	-0.968	24.813	0.029	0.029	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.069	-0.043	24.216	0.014	0.014	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.036	-0.022	22.804	0.005	0.005	0.000	0.000	0.000	0.000
23	B	23	THR	0	0.047	0.022	16.819	0.009	0.009	0.000	0.000	0.000	0.000
24	B	24	PHE	0	-0.074	-0.022	19.917	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.890	-0.955	13.828	-0.272	-0.272	0.000	0.000	0.000	0.000
26	B	26	ASN	0	-0.062	-0.023	17.267	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.858	-0.945	16.726	-0.446	-0.446	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.090	-0.068	18.937	0.028	0.028	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.013	0.000	21.471	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.017	0.018	21.737	0.004	0.004	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.067	-0.028	24.590	0.002	0.002	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.928	-0.973	28.181	-0.062	-0.062	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.922	-0.965	30.324	-0.064	-0.064	0.000	0.000	0.000	0.000
34	B	34	GLY	0	-0.016	-0.005	33.968	0.003	0.003	0.000	0.000	0.000	0.000
35	B	35	PRO	0	-0.069	-0.026	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	36	GLN	0	0.039	0.011	35.206	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.090	-0.052	38.496	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.906	-0.930	37.441	-0.026	-0.026	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.952	-0.975	40.229	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.047	-0.027	42.174	0.001	0.001	0.000	0.000	0.000	0.000
41	B	41	LEU	0	0.012	0.003	44.045	0.001	0.001	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.023	-0.004	46.945	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	PHE	0	0.028	0.006	47.182	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.013	0.004	49.315	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	PHE	0	-0.029	-0.018	51.100	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	HIS	0	0.015	0.009	45.962	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.023	0.010	49.619	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLN	0	-0.054	-0.024	50.399	0.001	0.001	0.000	0.000	0.000	0.000
49	B	49	HIS	0	-0.023	-0.007	46.459	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.041	-0.022	47.567	0.001	0.001	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.838	-0.905	48.447	0.021	0.021	0.000	0.000	0.000	0.000
52	B	52	ASN	0	-0.009	0.003	48.441	0.000	0.000	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.870	0.924	45.558	-0.031	-0.031	0.000	0.000	0.000	0.000
54	B	54	GLN	0	0.065	0.040	41.196	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	HIS	0	-0.112	-0.065	42.889	0.005	0.005	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.013	0.011	37.194	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.059	0.016	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	58	VAL	0	0.054	0.032	37.542	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	ASN	0	0.061	0.020	40.146	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	60	PHE	0	0.003	-0.031	42.500	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	61	LEU	0	0.026	0.013	40.196	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.015	-0.013	43.173	0.004	0.004	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.853	0.955	46.424	-0.031	-0.031	0.000	0.000	0.000	0.000
64	B	64	PRO	0	0.036	0.031	49.227	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.001	0.000	50.811	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.002	-0.006	52.792	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.029	-0.009	52.674	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	PHE	0	-0.026	-0.035	56.081	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.879	-0.953	59.786	0.023	0.023	0.000	0.000	0.000	0.000
70	B	70	SER	0	-0.027	-0.001	63.006	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.008	0.018	66.043	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	TRP	0	-0.031	-0.019	67.209	0.001	0.001	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.036	0.019	70.695	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.018	-0.020	74.065	0.001	0.001	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.908	-0.948	74.755	0.021	0.021	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.003	0.016	70.082	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	PRO	0	-0.034	-0.017	72.672	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.985	0.968	71.249	-0.028	-0.028	0.000	0.000	0.000	0.000
79	B	79	ASN	0	-0.069	-0.037	68.295	0.001	0.001	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.935	0.972	68.109	-0.028	-0.028	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.014	-0.021	61.415	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	PHE	0	0.033	0.023	63.253	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.027	0.013	58.774	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.864	-0.920	59.651	0.028	0.028	0.000	0.000	0.000	0.000
85	B	85	SER	0	-0.129	-0.091	57.087	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	ILE	0	0.050	0.039	52.477	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.082	-0.048	49.831	0.003	0.003	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.001	0.030	47.076	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	PRO	0	0.048	-0.005	43.536	0.003	0.003	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.750	-0.811	45.488	0.048	0.048	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.849	-0.927	47.486	0.035	0.035	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.027	-0.014	47.866	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.021	-0.039	42.566	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	SER	0	-0.044	-0.006	45.657	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.002	0.015	47.978	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.026	-0.001	47.612	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	MET	0	0.005	0.030	46.565	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	98	PHE	0	-0.003	-0.014	44.624	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.024	0.020	42.998	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.988	-1.001	41.971	0.020	0.020	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.869	0.941	40.244	-0.027	-0.027	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.032	0.007	38.540	0.002	0.002	0.000	0.000	0.000	0.000
103	B	103	LYS	1	0.929	0.972	36.768	-0.020	-0.020	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.024	0.015	33.853	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.009	0.006	32.637	0.003	0.003	0.000	0.000	0.000	0.000
106	B	106	SER	0	-0.016	-0.004	30.705	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	107	SER	0	-0.031	-0.021	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.028	0.014	35.212	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	ARG	1	0.904	0.933	36.367	-0.107	-0.107	0.000	0.000	0.000	0.000
110	B	110	ALA	0	0.035	0.027	38.329	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.065	-0.010	41.366	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.011	0.013	44.912	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	VAL	0	-0.033	-0.022	47.532	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	ILE	0	0.000	0.009	50.845	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	115	THR	0	0.009	-0.017	53.916	0.001	0.001	0.000	0.000	0.000	0.000
116	B	116	VAL	0	-0.040	-0.016	56.844	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	GLN	0	0.009	0.006	59.924	0.000	0.000	0.000	0.000	0.000	0.000
118	B	118	PHE	0	0.006	-0.013	63.277	0.000	0.000	0.000	0.000	0.000	0.000
119	B	119	GLN	0	0.011	0.023	66.901	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	THR	0	0.029	-0.004	70.057	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	GLN	0	-0.010	0.018	73.320	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.011	-0.025	76.596	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	PHE	0	-0.059	-0.027	78.100	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	GLN	0	0.014	0.018	74.973	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.020	0.005	76.298	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.043	0.022	73.915	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.883	0.952	68.394	-0.032	-0.032	0.000	0.000	0.000	0.000
128	B	128	VAL	0	0.010	0.010	65.434	0.000	0.000	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.048	-0.005	62.939	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	LEU	0	0.051	0.028	58.051	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.034	0.005	58.145	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	SER	0	0.015	-0.020	53.133	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	PHE	0	-0.020	0.008	53.138	0.002	0.002	0.000	0.000	0.000	0.000
134	B	134	PRO	0	0.028	0.016	49.175	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	LEU	0	-0.005	0.006	44.526	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.023	-0.010	48.273	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	THR	0	0.037	-0.006	46.299	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.017	0.008	43.381	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	ASN	0	-0.007	0.010	47.804	0.001	0.001	0.000	0.000	0.000	0.000
140	B	140	PRO	0	0.074	0.019	50.618	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	141	THR	0	-0.024	-0.015	53.642	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.941	0.963	55.016	-0.054	-0.054	0.000	0.000	0.000	0.000
143	B	143	VAL	0	0.031	0.045	54.153	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	LYS	1	0.984	0.972	56.842	-0.036	-0.036	0.000	0.000	0.000	0.000
145	B	145	PHE	0	-0.021	-0.016	60.122	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	ALA	0	-0.006	0.006	58.235	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	147	THR	0	0.023	0.005	59.082	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	ASN	0	-0.012	0.023	61.309	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	149	HIS	0	-0.017	-0.004	64.590	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	150	VAL	0	0.122	0.057	64.977	0.002	0.002	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.076	-0.073	65.744	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.829	0.899	62.599	-0.038	-0.038	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.014	0.032	59.023	0.002	0.002	0.000	0.000	0.000	0.000
154	B	154	MET	0	0.000	0.000	60.281	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	LEU	0	-0.045	-0.002	59.543	0.001	0.001	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.046	-0.004	54.295	0.002	0.002	0.000	0.000	0.000	0.000
157	B	157	ASN	0	0.018	0.008	52.834	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	HIS	0	-0.031	-0.026	56.256	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.050	0.024	57.915	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	GLN	0	-0.061	-0.039	60.676	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	CYS	0	0.044	0.034	64.332	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.979	-0.980	66.526	0.027	0.027	0.000	0.000	0.000	0.000
163	B	163	ILE	0	0.067	0.034	69.285	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	ALA	0	-0.019	0.002	71.319	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	LYS	1	0.802	0.896	70.826	-0.027	-0.027	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.814	-0.922	65.617	0.032	0.032	0.000	0.000	0.000	0.000
167	B	167	THR	0	0.012	-0.011	66.196	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.940	-0.957	59.191	0.033	0.033	0.000	0.000	0.000	0.000
169	B	169	VAL	0	0.000	-0.002	60.388	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	SER	0	0.016	0.016	55.662	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.060	-0.013	54.039	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	ARG	1	0.967	0.980	47.653	-0.060	-0.060	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.006	-0.006	48.440	0.001	0.001	0.000	0.000	0.000	0.000
174	B	174	PRO	0	0.013	-0.008	45.637	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	PHE	0	-0.014	0.000	39.324	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	VAL	0	-0.018	-0.016	43.067	0.004	0.004	0.000	0.000	0.000	0.000
177	B	177	SER	0	0.048	0.011	40.293	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	178	PRO	0	-0.029	0.002	39.824	0.004	0.004	0.000	0.000	0.000	0.000
179	B	179	TYR	0	0.002	-0.008	36.382	0.009	0.009	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.051	0.041	31.499	-0.010	-0.010	0.000	0.000	0.000	0.000
181	B	181	SER	0	-0.004	-0.001	34.355	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.117	-0.131	36.704	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	183	ASP	-1	-0.796	-0.863	35.787	0.072	0.072	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.041	0.020	36.558	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	185	VAL	0	-0.058	-0.018	33.988	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	186	SER	0	-0.092	-0.091	37.291	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	187	LYS	1	0.930	0.969	39.442	-0.043	-0.043	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.904	0.972	39.535	-0.056	-0.056	0.000	0.000	0.000	0.000
189	B	189	PHE	0	-0.025	-0.020	39.911	0.003	0.003	0.000	0.000	0.000	0.000
190	B	190	PRO	0	0.050	0.027	43.029	0.003	0.003	0.000	0.000	0.000	0.000
191	B	191	TRP	0	0.078	0.023	42.340	0.001	0.001	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.025	-0.025	46.122	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	LYS	1	0.916	0.978	49.877	-0.043	-0.043	0.000	0.000	0.000	0.000
194	B	194	VAL	0	0.013	0.011	53.006	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.039	-0.016	55.394	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	196	GLY	0	0.096	0.035	59.010	0.001	0.001	0.000	0.000	0.000	0.000
197	B	197	LEU	0	-0.078	-0.027	62.174	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	198	VAL	0	0.079	0.054	65.423	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	TYR	0	-0.021	-0.031	68.283	0.000	0.000	0.000	0.000	0.000	0.000
200	B	200	SER	0	-0.037	-0.039	69.939	0.000	0.000	0.000	0.000	0.000	0.000
201	B	201	PRO	0	-0.012	0.000	73.124	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.038	0.037	73.000	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	THR	0	-0.011	-0.015	76.553	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	THR	0	-0.020	-0.006	79.342	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	THR	0	0.004	-0.016	79.512	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	ILE	0	-0.051	-0.010	76.740	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	PRO	0	0.009	0.014	73.328	0.001	0.001	0.000	0.000	0.000	0.000
208	B	208	VAL	0	-0.002	0.004	69.559	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	ASP	-1	-0.831	-0.928	68.412	0.021	0.021	0.000	0.000	0.000	0.000
210	B	210	PHE	0	-0.056	-0.045	62.169	0.001	0.001	0.000	0.000	0.000	0.000
211	B	211	ILE	0	0.048	0.035	59.858	0.000	0.000	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.031	-0.004	56.444	0.001	0.001	0.000	0.000	0.000	0.000
213	B	213	TYR	0	0.009	-0.009	54.990	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	214	GLY	0	0.023	-0.003	51.974	0.002	0.002	0.000	0.000	0.000	0.000
215	B	215	HIS	0	-0.058	-0.018	48.257	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	216	PHE	0	-0.045	-0.018	43.969	0.002	0.002	0.000	0.000	0.000	0.000
217	B	217	GLU	-1	-0.845	-0.942	44.459	0.052	0.052	0.000	0.000	0.000	0.000
218	B	218	ASP	-1	-0.921	-0.962	41.403	0.076	0.076	0.000	0.000	0.000	0.000
219	B	219	VAL	0	-0.027	-0.028	38.276	0.003	0.003	0.000	0.000	0.000	0.000
220	B	220	GLU	-1	-0.926	-0.955	34.430	0.116	0.116	0.000	0.000	0.000	0.000
221	B	221	LEU	0	-0.046	-0.032	34.310	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	GLY	0	-0.008	0.006	31.497	0.007	0.007	0.000	0.000	0.000	0.000
223	B	223	CYS	0	0.016	0.005	26.531	0.001	0.001	0.000	0.000	0.000	0.000
224	B	224	PRO	0	0.075	0.041	26.990	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.061	-0.033	28.186	0.005	0.005	0.000	0.000	0.000	0.000
226	B	226	SER	0	0.038	0.016	30.376	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	227	GLY	0	0.017	-0.007	32.343	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	228	MET	0	-0.067	-0.031	34.481	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	229	LEU	0	0.020	0.010	35.103	0.002	0.002	0.000	0.000	0.000	0.000
230	B	230	ALA	0	-0.002	0.005	37.285	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	GLN	0	-0.003	0.001	38.862	0.004	0.004	0.000	0.000	0.000	0.000

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