FMO DATABASE

FMODB ID: K9NG3

Calculation Name: 1M9U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M9U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8MX72

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2742478.946368
FMO2-HF: Nuclear repulsion	2654209.070037
FMO2-HF: Total energy	-88269.876331
FMO2-MP2: Total energy	-88522.722242

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(A:16:VAL)

Summations of interaction energy for fragment #1(A:16: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.
-26.12	-11.675	16.39	-11.119	-19.716	-0.086

Interaction energy analysis for fragmet #1(A:16:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.039

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	A	18	GLY	0	0.030	0.014	3.157	-1.213	0.789	0.110	-0.965	-1.147	-0.002
4	A	19	GLY	0	-0.029	0.003	2.721	-0.522	0.571	0.410	-0.618	-0.886	-0.001
5	A	20	THR	0	-0.040	-0.022	3.266	-0.005	-0.166	0.053	0.329	-0.222	0.000
6	A	21	ASN	0	0.046	0.023	5.803	0.592	0.592	0.000	0.000	0.000	0.000
7	A	22	ALA	0	0.005	0.002	7.066	-0.196	-0.196	0.000	0.000	0.000	0.000
8	A	23	SER	0	-0.006	-0.021	8.847	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	24	PRO	0	-0.032	-0.030	12.116	0.031	0.031	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.016	0.010	13.386	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	26	GLU	-1	-0.801	-0.856	10.551	0.606	0.606	0.000	0.000	0.000	0.000
12	A	27	PHE	0	0.018	0.003	7.716	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.001	0.011	11.406	0.018	0.018	0.000	0.000	0.000	0.000
14	A	29	TRP	0	0.041	0.031	10.858	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.030	-0.006	6.997	0.064	0.064	0.000	0.000	0.000	0.000
16	A	31	LEU	0	-0.009	0.001	10.922	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	32	SER	0	-0.002	0.012	10.060	0.015	0.015	0.000	0.000	0.000	0.000
18	A	33	GLN	0	0.020	0.009	11.226	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	34	GLN	0	0.051	0.017	12.835	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	35	ARG	1	0.991	0.991	15.202	0.077	0.077	0.000	0.000	0.000	0.000
21	A	36	GLN	0	-0.032	-0.019	17.413	0.021	0.021	0.000	0.000	0.000	0.000
22	A	37	SER	0	-0.019	-0.021	18.805	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	38	GLY	0	0.002	0.012	21.016	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	38	SER	0	0.016	0.001	19.552	0.005	0.005	0.000	0.000	0.000	0.000
25	A	38	TRP	0	-0.044	-0.019	18.602	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	39	SER	0	-0.011	0.005	14.478	0.015	0.015	0.000	0.000	0.000	0.000
27	A	40	HIS	1	0.853	0.906	7.053	-0.229	-0.229	0.000	0.000	0.000	0.000
28	A	41	SER	0	-0.019	-0.007	11.138	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.136	-0.059	9.143	-0.195	-0.195	0.000	0.000	0.000	0.000
30	A	43	GLY	0	0.019	0.017	8.137	0.156	0.156	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.004	0.000	8.890	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	45	SER	0	-0.014	-0.006	11.298	0.096	0.096	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.021	-0.008	13.453	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.006	-0.007	16.820	0.005	0.005	0.000	0.000	0.000	0.000
35	A	48	SER	0	0.019	0.000	19.728	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.054	0.024	21.821	0.007	0.007	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.016	-0.010	24.212	0.003	0.003	0.000	0.000	0.000	0.000
38	A	51	SER	0	0.051	0.046	22.290	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	52	ALA	0	-0.014	-0.006	16.729	0.019	0.019	0.000	0.000	0.000	0.000
40	A	53	LEU	0	0.009	0.020	15.054	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	54	SER	0	0.038	0.002	13.364	0.009	0.009	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.038	0.018	12.701	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.013	-0.001	14.600	0.014	0.014	0.000	0.000	0.000	0.000
44	A	57	HIS	1	0.843	0.896	11.608	0.372	0.372	0.000	0.000	0.000	0.000
45	A	59	VAL	0	-0.039	-0.022	14.892	0.028	0.028	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.788	-0.885	18.573	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	60	GLY	0	-0.026	0.002	20.130	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	60	VAL	0	-0.100	-0.042	18.600	0.006	0.006	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.040	0.025	22.056	0.005	0.005	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.078	0.038	23.014	0.002	0.002	0.000	0.000	0.000	0.000
51	A	62	ASN	0	0.020	0.011	23.371	0.005	0.005	0.000	0.000	0.000	0.000
52	A	63	ASN	0	-0.067	-0.023	22.057	0.015	0.015	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.006	0.003	17.771	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.888	0.955	18.157	-0.130	-0.130	0.000	0.000	0.000	0.000
55	A	66	VAL	0	0.000	0.007	15.351	0.002	0.002	0.000	0.000	0.000	0.000
56	A	67	ILE	0	-0.023	-0.006	14.583	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.045	0.013	14.240	0.036	0.036	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.040	0.014	15.046	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.071	-0.017	11.794	0.005	0.005	0.000	0.000	0.000	0.000
60	A	71	TRP	0	-0.005	-0.025	11.338	0.024	0.024	0.000	0.000	0.000	0.000
61	A	72	GLN	0	-0.025	-0.032	10.993	0.151	0.151	0.000	0.000	0.000	0.000
62	A	73	GLN	0	-0.034	-0.028	9.216	-0.260	-0.260	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.099	-0.070	13.062	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.871	-0.935	16.053	0.232	0.232	0.000	0.000	0.000	0.000
65	A	76	THR	0	0.005	-0.003	16.890	0.027	0.027	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.046	-0.022	19.061	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	79	GLY	0	-0.044	-0.023	19.911	0.021	0.021	0.000	0.000	0.000	0.000
68	A	80	THR	0	-0.025	0.002	16.894	0.004	0.004	0.000	0.000	0.000	0.000
69	A	81	GLN	0	-0.015	-0.012	18.938	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.031	-0.036	18.742	0.024	0.024	0.000	0.000	0.000	0.000
71	A	83	ALA	0	0.017	0.027	19.988	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	84	ASN	0	-0.002	-0.013	20.553	0.010	0.010	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.010	-0.001	19.665	0.003	0.003	0.000	0.000	0.000	0.000
74	A	86	ASP	-1	-0.903	-0.922	22.726	0.019	0.019	0.000	0.000	0.000	0.000
75	A	87	SER	0	-0.040	-0.051	25.308	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	88	TYR	0	-0.038	-0.049	21.677	0.006	0.006	0.000	0.000	0.000	0.000
77	A	89	THR	0	-0.016	0.011	22.930	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	90	MET	0	0.016	0.013	20.787	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	91	HIS	0	0.039	0.032	21.812	0.001	0.001	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.815	-0.903	23.603	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.075	-0.048	25.926	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	94	TYR	0	-0.068	-0.052	18.809	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	95	GLY	0	-0.017	0.001	22.238	0.002	0.002	0.000	0.000	0.000	0.000
84	A	96	ALA	0	-0.011	0.007	23.460	0.000	0.000	0.000	0.000	0.000	0.000
85	A	97	GLY	0	-0.026	-0.008	25.675	0.001	0.001	0.000	0.000	0.000	0.000
86	A	98	THR	0	-0.033	-0.029	25.786	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.015	0.006	21.123	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	98	SER	0	0.038	0.002	18.024	0.006	0.006	0.000	0.000	0.000	0.000
89	A	99	TYR	0	-0.012	-0.016	16.068	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	100	SER	0	0.006	-0.002	18.164	0.001	0.001	0.000	0.000	0.000	0.000
91	A	101	ASN	0	0.027	0.006	20.451	0.005	0.005	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.710	-0.800	14.680	-0.231	-0.231	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.068	-0.014	15.822	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	104	ALA	0	0.030	0.013	17.365	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.008	0.013	18.123	0.011	0.011	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.043	-0.025	16.236	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	107	HIS	0	0.032	0.012	20.689	0.021	0.021	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.024	-0.020	19.799	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.009	-0.007	23.825	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	110	THR	0	-0.030	-0.021	24.813	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	SER	0	-0.026	-0.022	24.932	0.003	0.003	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.020	0.004	19.467	0.005	0.005	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.035	-0.021	23.476	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.017	0.011	20.714	0.015	0.015	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.023	0.009	21.726	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	116	GLY	0	-0.011	0.004	21.475	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	117	ASN	0	-0.015	-0.021	16.463	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	118	ILE	0	0.002	0.008	16.267	0.031	0.031	0.000	0.000	0.000	0.000
109	A	119	GLN	0	-0.015	-0.021	17.284	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.024	0.015	17.423	0.012	0.012	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.009	-0.012	15.107	0.014	0.014	0.000	0.000	0.000	0.000
112	A	122	VAL	0	-0.016	0.004	16.695	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.039	0.024	17.084	0.009	0.009	0.000	0.000	0.000	0.000
114	A	124	PRO	0	0.041	0.016	17.639	0.003	0.003	0.000	0.000	0.000	0.000
115	A	125	ALA	0	-0.010	-0.005	20.423	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	ASN	0	-0.019	-0.009	23.676	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	127	ASN	0	0.073	0.037	22.553	0.002	0.002	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.044	-0.024	24.472	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	129	ASN	0	0.014	0.008	21.197	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.788	-0.889	20.153	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.050	-0.046	16.733	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.025	0.031	16.980	0.007	0.007	0.000	0.000	0.000	0.000
123	A	133	GLY	0	-0.039	-0.016	16.827	0.009	0.009	0.000	0.000	0.000	0.000
124	A	134	THR	0	-0.069	-0.050	15.028	0.016	0.016	0.000	0.000	0.000	0.000
125	A	135	THR	0	-0.016	-0.010	11.691	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	136	CYS	0	-0.046	-0.015	10.511	0.014	0.014	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.003	-0.007	6.132	0.008	0.008	0.000	0.000	0.000	0.000
128	A	138	ILE	0	0.011	0.034	2.444	-0.967	-0.376	1.163	-0.301	-1.453	0.003
129	A	139	SER	0	0.026	-0.015	2.841	-0.327	0.285	0.160	-0.257	-0.515	0.000
130	A	140	GLY	0	-0.023	-0.004	3.132	-1.256	-0.630	0.257	-0.169	-0.714	-0.001
131	A	141	TRP	0	-0.032	-0.024	3.486	0.805	1.110	0.043	0.023	-0.371	-0.001
132	A	142	GLY	0	0.002	0.001	2.961	-0.396	0.154	0.062	-0.217	-0.395	0.001
133	A	143	ARG	1	0.774	0.843	3.114	3.300	4.383	0.415	-0.534	-0.964	-0.003
134	A	144	THR	0	0.063	0.013	2.169	-5.924	-5.381	3.420	-1.919	-2.043	-0.021
135	A	145	ASP	-1	-0.822	-0.871	3.823	-0.883	-0.744	0.002	-0.005	-0.136	0.000
136	A	146	GLY	0	0.027	0.013	6.785	-0.167	-0.167	0.000	0.000	0.000	0.000
137	A	147	THR	0	-0.071	-0.044	9.416	0.125	0.125	0.000	0.000	0.000	0.000
138	A	149	ASN	0	-0.009	-0.011	8.654	-0.224	-0.224	0.000	0.000	0.000	0.000
139	A	150	ASN	0	-0.034	-0.015	9.128	0.096	0.096	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.000	-0.007	6.299	-0.205	-0.205	0.000	0.000	0.000	0.000
141	A	152	PRO	0	-0.012	0.027	4.482	-0.701	-0.535	-0.001	-0.037	-0.129	0.000
142	A	153	ASP	-1	-0.731	-0.844	7.617	0.443	0.443	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.013	0.004	8.936	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.024	0.005	5.768	0.432	0.432	0.000	0.000	0.000	0.000
145	A	156	GLN	0	-0.032	-0.029	2.597	-1.630	-0.815	0.688	-0.356	-1.147	0.000
146	A	157	LYS	1	0.807	0.884	3.436	-2.058	-1.005	0.065	-0.349	-0.769	-0.002
147	A	158	SER	0	0.027	-0.011	2.545	-0.923	-0.108	0.941	-0.467	-1.289	-0.001
148	A	159	SER	0	-0.017	-0.001	3.911	-0.157	-0.069	0.002	0.016	-0.106	0.000
149	A	160	ILE	0	-0.015	-0.002	5.854	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	161	PRO	0	-0.009	0.004	8.561	0.038	0.038	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.054	0.014	11.548	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	163	ILE	0	-0.056	-0.018	13.266	0.008	0.008	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.027	-0.012	15.854	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	THR	0	0.027	-0.018	18.561	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.002	0.021	19.989	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	167	GLN	0	0.041	0.034	18.376	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	168	CYS	0	-0.009	-0.003	12.394	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	169	THR	0	0.009	-0.020	17.519	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.030	-0.017	20.782	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.021	-0.010	16.855	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	MET	0	-0.008	0.000	14.034	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.018	-0.003	19.492	0.003	0.003	0.000	0.000	0.000	0.000
163	A	173	GLY	0	-0.033	-0.007	21.866	0.010	0.010	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.032	-0.014	17.321	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.019	0.007	20.611	0.008	0.008	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.000	0.002	21.502	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.021	0.004	18.171	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	175	ASN	0	-0.034	-0.016	19.626	0.033	0.033	0.000	0.000	0.000	0.000
169	A	176	ILE	0	0.012	0.006	16.967	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	177	TRP	0	0.030	0.005	19.900	0.022	0.022	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.823	-0.896	20.457	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	179	ASN	0	0.018	0.020	20.611	0.017	0.017	0.000	0.000	0.000	0.000
173	A	180	HIS	0	-0.028	-0.006	16.246	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.021	-0.011	13.167	0.021	0.021	0.000	0.000	0.000	0.000
175	A	183	VAL	0	0.023	0.018	7.516	0.050	0.050	0.000	0.000	0.000	0.000
176	A	184	GLN	0	0.005	-0.015	9.479	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	185	ASP	-1	-0.727	-0.848	8.286	-0.285	-0.285	0.000	0.000	0.000	0.000
178	A	186	PRO	0	-0.056	-0.027	10.249	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.024	-0.016	11.721	0.021	0.021	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.025	0.031	11.338	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.109	-0.070	8.906	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	188	THR	0	0.005	0.006	3.927	-0.454	-0.267	0.003	-0.054	-0.136	0.000
183	A	189	GLY	0	-0.025	-0.014	3.863	0.326	0.581	0.001	-0.056	-0.201	0.000
184	A	190	ALA	0	-0.005	0.010	2.547	-3.476	-1.555	1.857	-1.861	-1.916	-0.016
185	A	191	CYS	0	-0.004	0.022	3.487	0.352	0.891	0.013	-0.061	-0.491	0.000
186	A	192	ASN	0	0.035	-0.012	4.883	0.002	0.109	-0.001	-0.001	-0.104	0.000
187	A	193	GLY	0	0.048	0.035	5.719	-0.158	-0.158	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.725	-0.861	2.099	-10.144	-9.054	6.728	-3.257	-4.561	-0.042
189	A	195	SER	0	-0.032	-0.023	5.114	0.379	0.405	-0.001	-0.003	-0.021	0.000
190	A	196	GLY	0	0.050	0.015	8.696	0.082	0.082	0.000	0.000	0.000	0.000
191	A	197	GLY	0	-0.035	-0.009	6.840	0.098	0.098	0.000	0.000	0.000	0.000
192	A	198	PRO	0	-0.005	0.015	7.112	-0.107	-0.107	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.008	-0.003	7.256	0.092	0.092	0.000	0.000	0.000	0.000
194	A	200	ASN	0	-0.028	-0.027	7.424	-0.128	-0.128	0.000	0.000	0.000	0.000
195	A	202	PRO	0	-0.014	0.003	13.481	0.002	0.002	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.815	-0.910	16.436	0.044	0.044	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.015	0.015	19.668	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	206	GLY	0	0.022	0.009	19.595	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	207	THR	0	-0.038	-0.020	12.817	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.816	0.907	15.153	-0.091	-0.091	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.010	0.018	11.970	0.017	0.017	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.017	-0.004	13.696	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	211	GLY	0	-0.014	-0.009	12.617	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	212	VAL	0	-0.003	0.009	10.791	0.049	0.049	0.000	0.000	0.000	0.000
205	A	213	THR	0	-0.035	-0.012	6.012	0.010	0.010	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.012	-0.034	8.823	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	215	TRP	0	-0.032	-0.035	10.900	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	216	VAL	0	0.049	0.019	6.789	0.024	0.024	0.000	0.000	0.000	0.000
209	A	217	VAL	0	0.023	0.025	10.208	0.043	0.043	0.000	0.000	0.000	0.000
210	A	217	SER	0	-0.009	-0.015	10.876	-0.197	-0.197	0.000	0.000	0.000	0.000
211	A	217	SER	0	0.034	0.020	12.678	0.096	0.096	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.006	-0.005	15.202	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.040	-0.027	16.115	0.041	0.041	0.000	0.000	0.000	0.000
214	A	218	GLY	0	0.000	0.022	13.510	0.001	0.001	0.000	0.000	0.000	0.000
215	A	219	ALA	0	0.003	0.007	9.840	-0.075	-0.075	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.005	-0.007	9.027	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	222	PRO	0	0.009	-0.001	6.656	0.102	0.102	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.865	-0.920	9.120	-0.358	-0.358	0.000	0.000	0.000	0.000
219	A	224	TYR	0	-0.065	-0.026	11.932	0.099	0.099	0.000	0.000	0.000	0.000
220	A	225	PRO	0	-0.036	-0.022	10.701	-0.073	-0.073	0.000	0.000	0.000	0.000
221	A	226	SER	0	-0.002	0.004	6.987	-0.170	-0.170	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.011	-0.014	9.176	0.127	0.127	0.000	0.000	0.000	0.000
223	A	228	TYR	0	0.007	0.005	5.352	-0.101	-0.101	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.002	-0.013	11.877	0.009	0.009	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.795	0.883	14.732	0.095	0.095	0.000	0.000	0.000	0.000
226	A	231	VAL	0	0.021	0.012	15.093	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	SER	0	0.011	-0.016	17.709	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.036	-0.010	20.378	0.003	0.003	0.000	0.000	0.000	0.000
229	A	234	TYR	0	-0.051	-0.051	19.449	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.023	0.003	21.181	0.005	0.005	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.003	0.003	23.477	0.005	0.005	0.000	0.000	0.000	0.000
232	A	237	TRP	0	0.030	0.017	20.830	0.004	0.004	0.000	0.000	0.000	0.000
233	A	238	ILE	0	0.009	-0.006	19.362	0.002	0.002	0.000	0.000	0.000	0.000
234	A	239	GLY	0	-0.037	-0.013	23.318	0.007	0.007	0.000	0.000	0.000	0.000
235	A	240	ASP	-1	-0.949	-0.979	26.596	0.001	0.001	0.000	0.000	0.000	0.000
236	A	241	ASN	0	-0.068	-0.040	24.821	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	242	SER	0	-0.057	-0.013	23.984	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:VAL)