FMO DATABASE

FMODB ID: MN29Z

Calculation Name: 1QDL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QDL

Chain ID: B

ChEMBL ID:

UniProt ID: Q06128

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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2314592.888126
FMO2-HF: Nuclear repulsion	2239090.192272
FMO2-HF: Total energy	-75502.695853
FMO2-MP2: Total energy	-75727.990275

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.
-8.048	-2.813	3.416	-2.659	-5.993	-0.009

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 : -0.043 / q_NPA : -0.023

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	LEU	0	-0.003	0.003	2.654	0.321	3.937	0.417	-1.588	-2.445	-0.001
4	B	4	THR	0	-0.015	-0.039	4.316	0.441	0.571	-0.001	-0.024	-0.106	0.000
5	B	5	LEU	0	0.010	0.016	7.608	0.178	0.178	0.000	0.000	0.000	0.000
6	B	6	ILE	0	-0.038	-0.038	9.389	0.139	0.139	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.004	-0.003	12.448	0.039	0.039	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.799	-0.922	15.385	-0.228	-0.228	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.036	-0.011	17.504	0.006	0.006	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.071	-0.076	20.649	0.042	0.042	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.780	-0.914	20.295	-0.175	-0.175	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.065	-0.035	20.950	0.015	0.015	0.000	0.000	0.000	0.000
13	B	13	PHE	0	-0.068	-0.029	21.074	0.027	0.027	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.042	0.027	15.268	0.002	0.002	0.000	0.000	0.000	0.000
15	B	15	TYR	0	0.042	0.004	13.189	-0.031	-0.031	0.000	0.000	0.000	0.000
16	B	16	ASN	0	-0.029	-0.004	15.647	0.059	0.059	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.011	-0.013	13.966	0.018	0.018	0.000	0.000	0.000	0.000
18	B	18	ALA	0	0.014	0.006	11.190	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.018	-0.006	11.373	0.074	0.074	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.023	0.028	13.341	0.066	0.066	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.014	-0.012	8.757	0.011	0.011	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.019	0.004	8.580	0.033	0.033	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.962	-0.969	9.615	0.393	0.393	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.132	-0.059	11.686	0.027	0.027	0.000	0.000	0.000	0.000
25	B	25	GLY	0	-0.020	-0.006	8.153	-0.145	-0.145	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.047	0.016	5.701	0.418	0.418	0.000	0.000	0.000	0.000
27	B	27	TYR	0	0.016	-0.003	2.655	-1.951	-0.626	3.002	-1.017	-3.310	-0.008
28	B	28	PRO	0	-0.034	-0.014	4.524	-1.230	-1.174	-0.001	-0.024	-0.032	0.000
29	B	29	ILE	0	0.009	0.005	4.434	-0.001	0.107	-0.001	-0.006	-0.100	0.000
30	B	30	VAL	0	-0.030	-0.015	7.861	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	31	ILE	0	-0.011	0.002	11.583	0.036	0.036	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.928	0.971	13.972	0.199	0.199	0.000	0.000	0.000	0.000
33	B	33	ASN	0	-0.071	-0.027	17.734	-0.020	-0.020	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.843	-0.899	19.694	-0.284	-0.284	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.853	-0.924	17.033	-0.305	-0.305	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.023	-0.004	12.834	-0.019	-0.019	0.000	0.000	0.000	0.000
37	B	37	SER	0	-0.035	-0.001	17.037	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.108	0.037	16.750	-0.061	-0.061	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.951	0.970	16.902	0.445	0.445	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.044	-0.024	15.315	-0.060	-0.060	0.000	0.000	0.000	0.000
41	B	41	ILE	0	0.036	0.011	12.407	-0.100	-0.100	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.912	-0.975	11.855	-0.909	-0.909	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.858	0.931	12.279	0.532	0.532	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.055	-0.017	7.005	0.039	0.039	0.000	0.000	0.000	0.000
45	B	45	ASP	-1	-0.963	-0.975	7.770	-2.770	-2.770	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.037	-0.010	6.975	-0.589	-0.589	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.787	-0.867	5.375	-6.139	-6.139	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.756	0.846	8.149	2.586	2.586	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.004	-0.009	10.236	-0.098	-0.098	0.000	0.000	0.000	0.000
50	B	50	ILE	0	-0.018	-0.001	12.586	0.139	0.139	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.029	-0.001	14.779	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.029	0.000	17.313	0.038	0.038	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.022	-0.017	18.833	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.091	0.042	22.012	-0.015	-0.015	0.000	0.000	0.000	0.000
55	B	55	PRO	0	-0.045	-0.011	24.631	0.008	0.008	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.049	0.022	27.763	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.077	-0.055	29.770	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	58	PRO	0	0.034	0.001	26.992	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.944	-0.987	28.537	-0.178	-0.178	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.938	0.985	30.824	0.158	0.158	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.964	0.970	23.637	0.313	0.313	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.954	-0.972	26.725	-0.188	-0.188	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.797	-0.866	26.789	-0.191	-0.191	0.000	0.000	0.000	0.000
64	B	64	ILE	0	-0.053	-0.028	23.831	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	65	GLY	0	0.039	0.027	22.371	-0.038	-0.038	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.070	-0.056	17.996	0.010	0.010	0.000	0.000	0.000	0.000
67	B	67	SER	0	0.021	-0.011	19.782	-0.052	-0.052	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.022	-0.013	20.842	-0.023	-0.023	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.891	-0.936	21.942	-0.381	-0.381	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.020	0.015	16.434	-0.025	-0.025	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.019	-0.007	19.205	-0.036	-0.036	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.891	0.944	21.067	0.318	0.318	0.000	0.000	0.000	0.000
73	B	73	TYR	0	-0.066	-0.043	20.873	0.016	0.016	0.000	0.000	0.000	0.000
74	B	74	LEU	0	0.036	0.014	14.933	0.004	0.004	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.053	0.021	17.589	-0.060	-0.060	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.906	0.954	19.659	0.451	0.451	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.910	0.929	16.032	0.663	0.663	0.000	0.000	0.000	0.000
78	B	78	THR	0	0.082	0.075	12.529	-0.035	-0.035	0.000	0.000	0.000	0.000
79	B	79	PRO	0	-0.037	-0.019	13.245	0.148	0.148	0.000	0.000	0.000	0.000
80	B	80	ILE	0	-0.013	0.009	14.682	-0.075	-0.075	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.015	-0.002	16.467	0.079	0.079	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.005	-0.007	17.733	-0.022	-0.022	0.000	0.000	0.000	0.000
83	B	83	VAL	0	0.035	-0.001	19.333	0.032	0.032	0.000	0.000	0.000	0.000
84	B	84	CYS	0	-0.024	0.010	21.940	0.007	0.007	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.010	0.022	23.811	-0.010	-0.010	0.000	0.000	0.000	0.000
86	B	86	GLY	0	0.070	0.028	21.436	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	87	HIS	0	-0.028	-0.003	22.418	-0.036	-0.036	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.034	0.003	24.619	0.016	0.016	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.008	0.006	23.644	0.007	0.007	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.014	0.012	20.788	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.045	0.001	24.844	0.004	0.004	0.000	0.000	0.000	0.000
92	B	92	TYR	0	-0.022	-0.009	28.531	0.007	0.007	0.000	0.000	0.000	0.000
93	B	93	ALA	0	-0.061	-0.045	25.768	0.008	0.008	0.000	0.000	0.000	0.000
94	B	94	PHE	0	-0.048	-0.031	24.668	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	GLY	0	-0.009	-0.005	29.895	0.013	0.013	0.000	0.000	0.000	0.000
96	B	96	ALA	0	-0.039	0.003	31.768	0.015	0.015	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.923	0.944	33.511	0.151	0.151	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.029	0.003	30.494	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	99	ARG	1	0.827	0.915	34.421	0.143	0.143	0.000	0.000	0.000	0.000
100	B	100	ARG	1	0.980	0.978	35.844	0.104	0.104	0.000	0.000	0.000	0.000
101	B	101	ALA	0	-0.017	0.003	35.847	0.000	0.000	0.000	0.000	0.000	0.000
102	B	102	ARG	1	0.850	0.914	37.859	0.117	0.117	0.000	0.000	0.000	0.000
103	B	103	LYS	1	0.901	0.950	39.545	0.086	0.086	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.039	0.023	36.282	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	105	PHE	0	-0.048	-0.022	33.895	0.009	0.009	0.000	0.000	0.000	0.000
106	B	106	HIS	0	0.007	0.003	32.714	-0.015	-0.015	0.000	0.000	0.000	0.000
107	B	107	GLY	0	0.070	0.022	31.087	0.008	0.008	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.844	0.936	32.131	0.084	0.084	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.018	0.013	31.036	-0.009	-0.009	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.099	-0.044	32.760	0.002	0.002	0.000	0.000	0.000	0.000
111	B	111	ASN	0	0.038	0.003	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ILE	0	-0.023	-0.011	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.038	0.020	32.848	0.006	0.006	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.058	-0.021	28.670	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	115	VAL	0	-0.038	-0.039	32.604	0.011	0.011	0.000	0.000	0.000	0.000
116	B	116	ASN	0	0.008	0.012	29.294	0.008	0.008	0.000	0.000	0.000	0.000
117	B	117	ASN	0	0.011	0.002	32.563	0.013	0.013	0.000	0.000	0.000	0.000
118	B	118	SER	0	0.006	-0.002	30.577	0.013	0.013	0.000	0.000	0.000	0.000
119	B	119	PRO	0	-0.013	-0.012	27.695	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	120	LEU	0	0.026	0.015	24.928	-0.015	-0.015	0.000	0.000	0.000	0.000
121	B	121	SER	0	0.007	0.004	19.942	0.036	0.036	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.012	0.014	19.714	0.016	0.016	0.000	0.000	0.000	0.000
123	B	123	TYR	0	0.000	-0.002	21.733	0.017	0.017	0.000	0.000	0.000	0.000
124	B	124	TYR	0	0.045	0.027	22.183	0.035	0.035	0.000	0.000	0.000	0.000
125	B	125	GLY	0	-0.013	-0.017	23.779	0.007	0.007	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.065	-0.015	23.500	0.019	0.019	0.000	0.000	0.000	0.000
127	B	127	ALA	0	-0.001	-0.001	27.255	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.972	0.977	30.958	0.080	0.080	0.000	0.000	0.000	0.000
129	B	129	GLU	-1	-0.858	-0.937	33.269	-0.095	-0.095	0.000	0.000	0.000	0.000
130	B	130	PHE	0	-0.081	-0.022	27.879	0.010	0.010	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.951	0.978	31.470	0.057	0.057	0.000	0.000	0.000	0.000
132	B	132	ALA	0	0.025	0.001	27.754	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	133	THR	0	-0.027	-0.011	27.700	0.006	0.006	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.781	0.855	28.500	0.106	0.106	0.000	0.000	0.000	0.000
135	B	135	TYR	0	0.042	0.011	26.860	0.020	0.020	0.000	0.000	0.000	0.000
136	B	136	HIS	0	0.025	0.014	29.355	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	137	SER	0	0.020	-0.001	31.545	0.007	0.007	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.056	-0.020	32.066	0.008	0.008	0.000	0.000	0.000	0.000
139	B	139	VAL	0	0.018	0.033	32.317	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	140	VAL	0	0.026	0.018	29.661	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.858	-0.950	32.910	-0.137	-0.137	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.908	-0.941	35.900	-0.151	-0.151	0.000	0.000	0.000	0.000
143	B	143	VAL	0	-0.002	0.003	32.196	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	144	HIS	1	0.840	0.926	34.566	0.215	0.215	0.000	0.000	0.000	0.000
145	B	145	ARG	1	0.959	0.985	33.291	0.198	0.198	0.000	0.000	0.000	0.000
146	B	146	PRO	0	-0.003	-0.004	29.470	0.010	0.010	0.000	0.000	0.000	0.000
147	B	147	LEU	0	-0.042	0.002	27.170	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	148	ILE	0	-0.025	-0.011	29.737	0.022	0.022	0.000	0.000	0.000	0.000
149	B	149	VAL	0	0.001	0.002	30.065	-0.013	-0.013	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.803	-0.891	27.477	-0.263	-0.263	0.000	0.000	0.000	0.000
151	B	151	ALA	0	-0.007	0.002	29.960	0.012	0.012	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.009	0.001	31.764	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.053	-0.007	34.581	0.007	0.007	0.000	0.000	0.000	0.000
154	B	154	ALA	0	0.055	0.020	35.855	0.002	0.002	0.000	0.000	0.000	0.000
155	B	155	GLU	-1	-0.820	-0.904	37.364	-0.088	-0.088	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.794	-0.900	37.602	-0.106	-0.106	0.000	0.000	0.000	0.000
157	B	157	ASN	0	0.035	0.019	38.702	0.003	0.003	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.806	-0.895	35.328	-0.128	-0.128	0.000	0.000	0.000	0.000
159	B	159	ILE	0	0.042	0.015	31.098	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	MET	0	-0.042	-0.018	30.179	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.009	-0.003	26.998	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.030	0.007	26.587	0.020	0.020	0.000	0.000	0.000	0.000
163	B	163	HIS	1	0.903	0.934	24.819	0.276	0.276	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.034	0.042	24.816	0.019	0.019	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.882	-0.962	26.421	-0.258	-0.258	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.959	-0.985	25.551	-0.349	-0.349	0.000	0.000	0.000	0.000
167	B	167	TYR	0	-0.049	-0.017	21.883	-0.033	-0.033	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.021	0.037	17.839	0.047	0.047	0.000	0.000	0.000	0.000
169	B	169	ILE	0	-0.022	-0.014	19.075	-0.050	-0.050	0.000	0.000	0.000	0.000
170	B	170	TYR	0	0.008	-0.021	20.135	0.079	0.079	0.000	0.000	0.000	0.000
171	B	171	GLY	0	0.023	0.027	21.380	-0.029	-0.029	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.019	0.001	22.219	0.025	0.025	0.000	0.000	0.000	0.000
173	B	173	GLN	0	0.001	-0.028	24.729	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	174	PHE	0	-0.032	-0.024	25.111	0.010	0.010	0.000	0.000	0.000	0.000
175	B	175	HIS	0	0.054	0.006	23.442	-0.018	-0.018	0.000	0.000	0.000	0.000
176	B	176	PRO	0	-0.046	0.003	20.375	0.031	0.031	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-0.753	-0.900	18.887	-0.165	-0.165	0.000	0.000	0.000	0.000
178	B	178	SER	0	-0.033	0.028	20.790	0.031	0.031	0.000	0.000	0.000	0.000
179	B	179	VAL	0	0.085	0.027	24.264	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	GLY	0	-0.054	-0.032	25.996	0.006	0.006	0.000	0.000	0.000	0.000
181	B	181	THR	0	-0.055	-0.058	25.070	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	SER	0	0.023	0.019	25.406	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	183	LEU	0	-0.022	-0.020	24.866	0.007	0.007	0.000	0.000	0.000	0.000
184	B	184	GLY	0	0.025	0.013	22.939	-0.021	-0.021	0.000	0.000	0.000	0.000
185	B	185	TYR	0	0.069	0.031	15.264	-0.062	-0.062	0.000	0.000	0.000	0.000
186	B	186	LYS	1	0.950	0.980	18.561	0.075	0.075	0.000	0.000	0.000	0.000
187	B	187	ILE	0	0.005	0.008	19.610	-0.031	-0.031	0.000	0.000	0.000	0.000
188	B	188	LEU	0	0.037	0.013	15.844	-0.055	-0.055	0.000	0.000	0.000	0.000
189	B	189	TYR	0	0.021	0.009	15.098	-0.093	-0.093	0.000	0.000	0.000	0.000
190	B	190	ASN	0	-0.086	-0.057	15.431	-0.046	-0.046	0.000	0.000	0.000	0.000
191	B	191	PHE	0	-0.005	-0.018	13.548	-0.042	-0.042	0.000	0.000	0.000	0.000
192	B	192	LEU	0	0.004	-0.001	10.042	-0.105	-0.105	0.000	0.000	0.000	0.000
193	B	193	ASN	0	-0.020	-0.006	11.944	-0.171	-0.171	0.000	0.000	0.000	0.000
194	B	194	ARG	1	0.839	0.918	13.668	0.275	0.275	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.030	0.020	14.673	0.013	0.013	0.000	0.000	0.000	0.000

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