FMO DATABASE

FMODB ID: 14Z2Z

Calculation Name: 3HD0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HD0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2H9

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2807775.463889
FMO2-HF: Nuclear repulsion	2721072.282603
FMO2-HF: Total energy	-86703.181285
FMO2-MP2: Total energy	-86959.479012

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-40.369	-27.501	20.791	-10.82	-22.84	-0.087

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.032

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	3	TYR	0	-0.110	-0.076	3.263	-3.857	-1.346	0.037	-1.364	-1.183	-0.001
4	A	4	ARG	1	0.865	0.909	6.072	-0.276	-0.276	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.027	-0.031	9.691	-0.272	-0.272	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.057	-0.034	12.380	0.093	0.093	0.000	0.000	0.000	0.000
7	A	7	HIS	1	0.789	0.890	14.847	0.374	0.374	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.901	0.949	16.172	0.152	0.152	0.000	0.000	0.000	0.000
9	A	9	TRP	0	0.095	0.034	12.703	0.093	0.093	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.835	-0.884	18.258	-0.277	-0.277	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.049	-0.023	21.437	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.084	0.034	23.744	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.054	0.020	26.095	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.866	-0.939	27.007	-0.151	-0.151	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.802	-0.898	26.079	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.009	0.002	22.882	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.010	-0.015	23.314	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.813	0.891	25.618	0.097	0.097	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.021	0.018	19.648	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.008	0.010	20.866	0.042	0.042	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.038	0.016	21.945	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.821	-0.898	22.479	0.047	0.047	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.022	-0.017	16.504	0.035	0.035	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.929	0.968	19.336	0.073	0.073	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.835	0.914	21.486	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.935	0.961	16.836	-0.106	-0.106	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.001	0.020	16.500	0.055	0.055	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.805	0.904	17.353	-0.235	-0.235	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.007	0.011	18.197	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.008	-0.006	18.068	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.030	0.019	19.078	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.011	0.004	13.318	0.061	0.061	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.948	-0.983	18.426	0.276	0.276	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.028	0.029	18.735	0.055	0.055	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.886	-0.950	17.872	0.168	0.168	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.050	-0.012	12.495	0.056	0.056	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.837	-0.886	11.082	0.383	0.383	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.079	-0.079	7.832	-0.387	-0.387	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.001	0.007	9.852	0.184	0.184	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.015	0.003	7.449	-0.196	-0.196	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.031	-0.014	9.553	0.219	0.219	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.044	-0.024	9.643	-0.244	-0.244	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.815	-0.890	12.345	-0.546	-0.546	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.046	-0.009	12.157	-0.143	-0.143	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.017	0.007	15.939	0.126	0.126	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.017	-0.015	18.307	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.001	0.011	20.314	0.059	0.059	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.012	-0.007	23.298	0.050	0.050	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.863	0.938	25.099	0.368	0.368	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.871	-0.944	23.881	-0.353	-0.353	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.849	-0.895	19.617	-0.740	-0.740	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.019	-0.013	17.920	0.032	0.032	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.029	-0.011	15.176	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.023	0.007	11.162	0.067	0.067	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.023	0.008	12.149	-0.183	-0.183	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.017	-0.003	6.521	0.168	0.168	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.018	-0.006	10.153	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.027	0.014	5.688	0.112	0.112	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.033	-0.018	9.129	0.064	0.064	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.758	-0.860	11.104	-0.115	-0.115	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.046	0.006	13.194	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.036	0.000	15.763	0.043	0.043	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.062	-0.065	17.044	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.031	-0.033	16.113	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.836	0.936	15.133	0.190	0.190	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.011	-0.003	13.107	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.034	-0.001	9.609	0.034	0.034	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.769	-0.867	5.695	-3.701	-3.701	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.021	-0.018	9.709	0.101	0.101	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.017	0.013	6.603	0.131	0.131	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.002	-0.022	9.856	0.161	0.161	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.832	-0.887	10.104	-1.664	-1.664	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.901	0.936	12.226	0.854	0.854	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.018	-0.005	14.595	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.903	-0.940	16.337	-0.429	-0.429	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.107	-0.061	17.539	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.037	0.016	20.350	0.051	0.051	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.013	0.010	21.258	0.041	0.041	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.077	0.033	23.031	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.027	-0.030	23.929	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.067	0.023	25.121	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.049	0.025	25.384	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.005	0.001	24.858	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.020	-0.021	22.831	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.010	0.020	20.895	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.045	0.017	16.609	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.035	-0.025	16.645	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.885	0.970	18.637	0.439	0.439	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.940	-0.974	16.037	-0.653	-0.653	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.007	-0.003	12.962	-0.151	-0.151	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.015	-0.016	11.586	-0.238	-0.238	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.007	0.023	11.353	-0.220	-0.220	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.059	0.016	7.172	-0.313	-0.313	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.022	0.000	6.697	-0.535	-0.535	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.797	0.904	6.524	1.121	1.121	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.023	0.010	6.855	-0.417	-0.417	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.002	-0.035	2.631	-4.159	-1.394	1.971	-1.018	-3.719	-0.009
98	A	98	GLU	-1	-0.779	-0.867	2.377	-8.317	-6.595	2.342	-1.541	-2.523	-0.016
99	A	99	LYS	1	0.789	0.879	2.195	0.456	0.660	3.831	-1.849	-2.186	-0.025
100	A	100	LEU	0	-0.064	-0.014	2.117	0.371	1.566	2.513	-1.120	-2.588	0.000
101	A	101	ARG	1	0.877	0.916	2.371	-7.726	-4.077	2.305	-2.552	-3.402	-0.034
102	A	102	THR	0	-0.045	-0.022	3.005	-0.722	0.599	0.368	-0.632	-1.057	-0.006
103	A	103	LYS	1	0.962	0.970	2.492	-15.569	-14.959	7.270	-2.379	-5.501	0.005
104	A	104	PRO	0	-0.034	-0.020	3.260	0.434	-0.675	0.154	1.635	-0.681	-0.001
105	A	105	ASP	-1	-0.769	-0.880	6.266	2.216	2.216	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.048	-0.027	9.420	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.041	-0.012	6.831	-0.217	-0.217	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.029	-0.008	9.929	0.108	0.108	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.021	-0.011	9.421	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.812	-0.901	14.300	-0.365	-0.365	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.036	0.011	17.658	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.092	-0.065	19.412	0.070	0.070	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.029	0.014	18.254	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.018	0.022	19.338	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.001	-0.002	22.216	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.005	-0.002	22.781	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.007	0.016	24.924	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.853	0.917	25.006	0.178	0.178	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.828	0.896	23.644	0.050	0.050	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.002	-0.013	17.797	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.004	0.005	19.604	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.022	0.001	14.362	0.035	0.035	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.057	0.033	13.959	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.027	0.025	13.803	0.024	0.024	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.010	0.017	14.399	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.017	0.008	10.304	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.072	0.043	9.623	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.079	-0.042	10.439	0.184	0.184	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.018	-0.016	8.920	0.183	0.183	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.002	-0.006	5.145	0.094	0.094	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.837	-0.865	5.941	1.603	1.603	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.005	0.002	6.024	0.467	0.467	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.011	0.012	8.951	-0.386	-0.386	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.008	-0.006	10.102	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.027	-0.026	12.555	0.049	0.049	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.019	0.001	15.007	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.014	-0.012	17.566	0.062	0.062	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.051	0.032	19.799	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.828	0.891	21.711	0.475	0.475	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.024	0.006	25.233	0.029	0.029	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.914	0.975	26.130	0.135	0.135	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.000	0.004	22.673	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.049	-0.061	26.565	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.071	0.038	28.278	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.072	-0.039	30.532	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.081	0.023	32.060	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.983	0.997	34.211	0.056	0.056	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.016	0.015	33.961	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.017	0.033	32.213	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.764	-0.859	35.548	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.833	-0.917	36.145	-0.114	-0.114	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.904	0.945	36.276	0.048	0.048	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.900	0.946	30.746	0.100	0.100	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.015	-0.017	29.362	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.017	-0.018	31.440	0.012	0.012	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.038	-0.032	29.906	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.009	0.003	31.153	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.018	-0.025	28.583	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.073	-0.029	26.461	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.025	0.009	29.773	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.813	-0.872	29.955	-0.078	-0.078	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.013	0.012	31.980	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.913	-0.971	35.386	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.923	-0.940	30.499	0.022	0.022	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.012	-0.011	28.070	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.056	-0.034	26.210	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.049	0.007	24.807	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.072	-0.021	24.927	0.014	0.014	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.008	0.014	26.287	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.032	0.010	24.931	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.790	0.901	28.695	0.087	0.087	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.036	-0.019	26.034	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.945	0.965	28.813	0.150	0.150	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.830	-0.897	31.300	-0.115	-0.115	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.031	0.007	35.026	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.074	-0.032	31.647	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.040	0.022	31.175	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.009	0.013	29.690	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.020	0.004	22.870	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.004	-0.008	24.761	0.029	0.029	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.042	0.034	20.588	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.006	-0.002	20.784	0.028	0.028	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.004	0.024	18.603	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.038	0.011	15.559	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.021	0.007	12.186	-0.056	-0.056	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.005	0.002	12.127	0.048	0.048	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.001	0.015	15.262	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.776	-0.861	17.924	0.124	0.124	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.063	0.000	21.242	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.770	-0.843	23.578	0.018	0.018	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.019	-0.014	19.932	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.040	-0.023	19.315	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.816	0.891	20.294	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.781	0.878	20.058	-0.212	-0.212	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.052	0.025	16.288	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.022	0.008	17.558	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.814	0.904	20.410	0.019	0.019	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.005	0.016	20.404	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.032	0.006	15.415	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.042	-0.027	19.789	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.016	0.023	22.210	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.012	0.033	25.027	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.031	-0.021	28.700	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.806	0.882	23.285	0.245	0.245	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.853	0.902	27.038	0.231	0.231	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.040	-0.033	20.883	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.048	0.033	18.730	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.707	-0.845	18.417	-0.366	-0.366	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.045	0.032	13.545	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.058	0.015	15.377	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.808	0.906	17.016	0.343	0.343	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.008	-0.005	16.523	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.044	0.024	14.113	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.059	-0.030	15.892	0.041	0.041	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.043	-0.017	19.235	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.002	-0.023	16.373	0.049	0.049	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.009	-0.019	17.314	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.013	-0.015	18.607	0.044	0.044	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.815	0.936	19.667	0.620	0.620	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.041	-0.013	16.390	0.010	0.010	0.000	0.000	0.000	0.000

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