FMO DATABASE

FMODB ID: 6YVVZ

Calculation Name: 2POF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2POF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X7A5

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:

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2807094.367476
FMO2-HF: Nuclear repulsion	2718396.271658
FMO2-HF: Total energy	-88698.095817
FMO2-MP2: Total energy	-88954.146498

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:31:SER)

Summations of interaction energy for fragment #1(A:31:SER)

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.
-3.605	2.667	4.585	-4.761	-6.097	-0.031

Interaction energy analysis for fragmet #1(A:31:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.012

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	33	THR	0	0.025	0.020	3.095	-2.150	0.623	-0.007	-1.349	-1.417	-0.004
4	A	34	LEU	0	0.054	0.019	5.067	0.497	0.609	-0.001	-0.004	-0.107	0.000
5	A	35	ARG	1	0.803	0.899	5.447	1.567	1.567	0.000	0.000	0.000	0.000
6	A	36	LYS	1	0.800	0.892	7.525	0.590	0.590	0.000	0.000	0.000	0.000
7	A	37	ILE	0	0.056	0.037	8.812	0.119	0.119	0.000	0.000	0.000	0.000
8	A	38	VAL	0	-0.009	-0.017	11.235	0.146	0.146	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.056	-0.041	11.626	0.107	0.107	0.000	0.000	0.000	0.000
10	A	40	GLU	-1	-0.859	-0.918	11.551	-0.276	-0.276	0.000	0.000	0.000	0.000
11	A	41	GLU	-1	-0.889	-0.935	12.630	-0.447	-0.447	0.000	0.000	0.000	0.000
12	A	42	CYS	0	-0.139	-0.057	15.295	0.004	0.004	0.000	0.000	0.000	0.000
13	A	43	LEU	0	0.025	0.014	16.934	0.044	0.044	0.000	0.000	0.000	0.000
14	A	44	PRO	0	-0.011	-0.009	17.315	0.034	0.034	0.000	0.000	0.000	0.000
15	A	45	ASN	0	0.021	0.016	19.646	0.051	0.051	0.000	0.000	0.000	0.000
16	A	46	GLN	0	0.002	0.002	21.286	0.012	0.012	0.000	0.000	0.000	0.000
17	A	47	GLN	0	-0.056	-0.049	22.851	0.015	0.015	0.000	0.000	0.000	0.000
18	A	48	GLN	0	-0.025	0.008	24.131	0.014	0.014	0.000	0.000	0.000	0.000
19	A	49	ASN	0	-0.054	-0.050	23.912	0.024	0.024	0.000	0.000	0.000	0.000
20	A	50	GLN	0	-0.054	-0.016	26.709	0.006	0.006	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.030	0.046	23.705	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	52	PRO	0	0.013	0.007	21.196	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	53	SER	0	-0.023	-0.020	19.394	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	54	PRO	0	0.043	0.010	14.657	0.011	0.011	0.000	0.000	0.000	0.000
25	A	56	ALA	0	-0.003	-0.009	17.941	0.034	0.034	0.000	0.000	0.000	0.000
26	A	57	GLU	-1	-0.797	-0.883	20.432	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	58	VAL	0	0.005	0.002	18.950	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	59	LYS	1	0.828	0.912	21.346	0.196	0.196	0.000	0.000	0.000	0.000
29	A	60	PRO	0	0.061	0.030	21.792	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	61	ASN	0	-0.028	-0.017	22.776	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	62	ALA	0	-0.014	-0.005	24.493	0.013	0.013	0.000	0.000	0.000	0.000
32	A	63	GLY	0	0.014	0.013	20.910	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	64	TYR	0	-0.063	-0.040	18.403	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	65	VAL	0	0.026	0.009	15.482	0.018	0.018	0.000	0.000	0.000	0.000
35	A	66	VAL	0	-0.007	-0.004	17.515	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	67	LEU	0	0.039	0.020	12.380	0.008	0.008	0.000	0.000	0.000	0.000
37	A	68	LYS	1	0.784	0.879	16.481	0.311	0.311	0.000	0.000	0.000	0.000
38	A	69	ASP	-1	-0.830	-0.921	13.517	-0.560	-0.560	0.000	0.000	0.000	0.000
39	A	70	LEU	0	0.010	0.005	10.937	0.053	0.053	0.000	0.000	0.000	0.000
40	A	71	ASN	0	-0.055	-0.018	14.147	0.080	0.080	0.000	0.000	0.000	0.000
41	A	72	GLY	0	0.095	0.054	16.018	0.012	0.012	0.000	0.000	0.000	0.000
42	A	73	PRO	0	-0.003	0.004	19.801	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	74	LEU	0	0.038	-0.004	22.567	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	75	GLN	0	-0.011	0.010	15.935	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	76	TYR	0	-0.002	-0.006	17.441	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	77	LEU	0	0.003	0.011	11.078	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	78	LEU	0	-0.015	0.010	15.228	0.009	0.009	0.000	0.000	0.000	0.000
48	A	79	MET	0	-0.024	-0.010	11.163	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	80	PRO	0	0.023	0.030	13.005	0.054	0.054	0.000	0.000	0.000	0.000
50	A	81	THR	0	0.012	-0.008	14.728	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	82	TYR	0	0.040	0.014	15.685	0.006	0.006	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.967	0.969	8.548	0.302	0.302	0.000	0.000	0.000	0.000
53	A	84	ILE	0	0.022	0.039	11.664	0.091	0.091	0.000	0.000	0.000	0.000
54	A	85	ASN	0	-0.021	-0.012	7.439	-0.290	-0.290	0.000	0.000	0.000	0.000
55	A	86	GLY	0	0.042	0.005	7.880	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	87	THR	0	0.001	-0.006	10.387	0.034	0.034	0.000	0.000	0.000	0.000
57	A	88	GLU	-1	-0.759	-0.865	8.988	0.058	0.058	0.000	0.000	0.000	0.000
58	A	89	SER	0	-0.055	-0.016	12.781	0.029	0.029	0.000	0.000	0.000	0.000
59	A	90	PRO	0	0.098	0.033	14.231	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	91	LEU	0	0.039	0.035	15.659	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.052	-0.003	14.732	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	93	THR	0	-0.070	-0.054	18.899	0.009	0.009	0.000	0.000	0.000	0.000
63	A	94	ASP	-1	-0.806	-0.874	21.616	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	95	PRO	0	-0.033	-0.036	23.377	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	96	SER	0	-0.045	-0.035	24.560	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	97	THR	0	-0.096	-0.050	19.066	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	98	PRO	0	0.021	0.013	20.938	0.007	0.007	0.000	0.000	0.000	0.000
68	A	99	ASN	0	0.014	0.001	21.326	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	100	PHE	0	0.020	-0.010	17.733	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	101	PHE	0	0.012	0.009	19.087	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	102	TRP	0	0.020	0.012	21.634	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	103	LEU	0	-0.006	-0.002	21.719	0.001	0.001	0.000	0.000	0.000	0.000
73	A	104	ALA	0	0.005	-0.006	19.455	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	105	TRP	0	-0.004	0.003	21.404	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	106	GLN	0	0.029	0.015	24.728	0.006	0.006	0.000	0.000	0.000	0.000
76	A	107	ALA	0	-0.022	0.001	21.943	0.003	0.003	0.000	0.000	0.000	0.000
77	A	108	ARG	1	0.848	0.888	23.748	0.100	0.100	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.807	-0.877	24.818	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	110	PHE	0	-0.039	-0.038	22.765	0.002	0.002	0.000	0.000	0.000	0.000
80	A	111	MET	0	-0.018	0.010	22.951	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	112	SER	0	0.055	0.009	25.084	0.006	0.006	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.811	0.903	26.603	0.151	0.151	0.000	0.000	0.000	0.000
83	A	114	LYS	1	0.832	0.927	22.899	0.202	0.202	0.000	0.000	0.000	0.000
84	A	115	TYR	0	0.018	0.002	26.774	0.002	0.002	0.000	0.000	0.000	0.000
85	A	116	GLY	0	-0.006	0.010	29.141	0.007	0.007	0.000	0.000	0.000	0.000
86	A	117	GLN	0	-0.032	-0.009	31.865	0.010	0.010	0.000	0.000	0.000	0.000
87	A	118	PRO	0	0.025	-0.009	31.646	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.038	0.030	27.470	0.004	0.004	0.000	0.000	0.000	0.000
89	A	120	PRO	0	0.012	0.004	30.602	0.000	0.000	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.734	-0.855	29.913	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.819	0.871	29.458	0.049	0.049	0.000	0.000	0.000	0.000
92	A	123	ALA	0	0.040	0.031	29.005	0.004	0.004	0.000	0.000	0.000	0.000
93	A	124	VAL	0	-0.014	0.008	24.415	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.039	-0.016	22.503	0.012	0.012	0.000	0.000	0.000	0.000
95	A	126	LEU	0	-0.008	0.000	19.985	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.014	0.005	17.336	0.027	0.027	0.000	0.000	0.000	0.000
97	A	128	ILE	0	-0.015	-0.002	12.490	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	129	ASN	0	-0.018	-0.012	11.407	0.050	0.050	0.000	0.000	0.000	0.000
99	A	130	SER	0	0.098	0.040	11.667	0.015	0.015	0.000	0.000	0.000	0.000
100	A	131	ARG	1	0.943	0.970	7.015	-1.072	-1.072	0.000	0.000	0.000	0.000
101	A	132	THR	0	-0.091	-0.051	8.651	0.314	0.314	0.000	0.000	0.000	0.000
102	A	133	GLY	0	0.044	0.033	10.864	0.004	0.004	0.000	0.000	0.000	0.000
103	A	134	ARG	1	0.761	0.869	6.356	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	135	THR	0	0.022	0.008	4.710	0.199	0.338	-0.001	-0.033	-0.105	0.000
105	A	136	GLN	0	0.011	0.009	2.415	-3.606	-1.165	3.405	-2.822	-3.024	-0.021
106	A	137	ASN	0	-0.004	0.002	2.262	0.550	1.322	1.190	-0.547	-1.416	-0.006
107	A	138	HIS	0	0.029	0.007	4.643	0.147	0.182	-0.001	-0.006	-0.028	0.000
108	A	139	PHE	0	0.007	0.009	7.936	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	140	HIS	0	-0.015	-0.030	7.336	0.096	0.096	0.000	0.000	0.000	0.000
110	A	141	ILE	0	-0.041	-0.003	11.938	0.063	0.063	0.000	0.000	0.000	0.000
111	A	142	HIS	1	0.866	0.931	12.090	0.332	0.332	0.000	0.000	0.000	0.000
112	A	143	ILE	0	0.009	0.012	15.877	0.047	0.047	0.000	0.000	0.000	0.000
113	A	144	SER	0	0.032	-0.021	18.782	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	145	CYS	0	-0.063	-0.001	20.839	0.013	0.013	0.000	0.000	0.000	0.000
115	A	146	ILE	0	-0.022	-0.002	23.037	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	147	ARG	1	0.850	0.893	23.029	0.052	0.052	0.000	0.000	0.000	0.000
117	A	148	PRO	0	0.047	0.010	26.250	0.005	0.005	0.000	0.000	0.000	0.000
118	A	149	ASP	-1	-0.768	-0.844	27.444	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	150	VAL	0	-0.003	-0.008	25.063	0.004	0.004	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.764	0.862	28.337	0.060	0.060	0.000	0.000	0.000	0.000
121	A	152	GLU	-1	-0.883	-0.940	30.385	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	153	GLN	0	-0.003	-0.007	29.174	0.004	0.004	0.000	0.000	0.000	0.000
123	A	154	LEU	0	-0.002	0.000	27.358	0.004	0.004	0.000	0.000	0.000	0.000
124	A	155	ASP	-1	-0.764	-0.837	31.916	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	156	ASN	0	-0.057	-0.033	35.067	0.003	0.003	0.000	0.000	0.000	0.000
126	A	157	ASN	0	-0.017	-0.007	33.855	0.006	0.006	0.000	0.000	0.000	0.000
127	A	158	LEU	0	-0.021	0.003	35.981	0.001	0.001	0.000	0.000	0.000	0.000
128	A	159	ALA	0	-0.022	-0.014	36.925	0.000	0.000	0.000	0.000	0.000	0.000
129	A	160	ASN	0	-0.040	-0.028	36.533	0.002	0.002	0.000	0.000	0.000	0.000
130	A	161	ILE	0	-0.029	-0.004	32.121	0.003	0.003	0.000	0.000	0.000	0.000
131	A	162	SER	0	0.052	0.033	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.021	-0.014	34.088	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	164	ARG	1	0.882	0.928	33.363	0.001	0.001	0.000	0.000	0.000	0.000
134	A	165	TRP	0	0.003	-0.013	24.925	0.000	0.000	0.000	0.000	0.000	0.000
135	A	166	LEU	0	0.015	0.014	30.830	0.005	0.005	0.000	0.000	0.000	0.000
136	A	167	PRO	0	-0.016	-0.017	29.971	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	168	LEU	0	0.017	0.019	29.096	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	169	PRO	0	-0.009	-0.010	31.561	0.005	0.005	0.000	0.000	0.000	0.000
139	A	170	GLY	0	0.029	0.022	32.868	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	171	GLY	0	-0.051	-0.011	28.886	0.004	0.004	0.000	0.000	0.000	0.000
141	A	172	LEU	0	0.022	0.003	25.108	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	173	ARG	1	0.867	0.913	21.332	0.026	0.026	0.000	0.000	0.000	0.000
143	A	174	GLY	0	0.024	0.031	25.148	0.004	0.004	0.000	0.000	0.000	0.000
144	A	175	HIS	1	0.763	0.864	20.643	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	176	GLU	-1	-0.722	-0.842	25.034	0.070	0.070	0.000	0.000	0.000	0.000
146	A	177	TYR	0	-0.054	-0.051	20.835	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	178	LEU	0	-0.008	0.012	25.640	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	179	ALA	0	0.018	-0.004	26.470	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	180	ARG	1	0.789	0.867	28.864	0.028	0.028	0.000	0.000	0.000	0.000
150	A	181	ARG	1	0.859	0.929	30.158	0.022	0.022	0.000	0.000	0.000	0.000
151	A	182	VAL	0	-0.014	-0.008	29.021	0.002	0.002	0.000	0.000	0.000	0.000
152	A	183	THR	0	0.017	-0.017	32.416	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	184	GLU	-1	-0.780	-0.891	31.495	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	185	SER	0	0.001	-0.007	32.420	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	186	GLU	-1	-0.812	-0.878	31.839	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	187	LEU	0	0.017	-0.008	26.136	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	188	VAL	0	-0.048	-0.005	28.264	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	189	GLN	0	0.005	0.016	30.417	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	190	ARG	1	0.873	0.907	27.533	0.041	0.041	0.000	0.000	0.000	0.000
160	A	191	SER	0	0.057	0.035	22.369	0.000	0.000	0.000	0.000	0.000	0.000
161	A	192	PRO	0	0.068	0.013	22.041	0.010	0.010	0.000	0.000	0.000	0.000
162	A	193	PHE	0	0.002	-0.004	16.865	0.008	0.008	0.000	0.000	0.000	0.000
163	A	194	MET	0	0.054	0.057	21.559	0.014	0.014	0.000	0.000	0.000	0.000
164	A	195	MET	0	-0.013	-0.002	24.779	0.007	0.007	0.000	0.000	0.000	0.000
165	A	196	LEU	0	-0.008	0.017	21.091	0.006	0.006	0.000	0.000	0.000	0.000
166	A	197	ALA	0	-0.006	-0.013	23.037	0.009	0.009	0.000	0.000	0.000	0.000
167	A	198	GLU	-1	-0.847	-0.901	24.794	0.006	0.006	0.000	0.000	0.000	0.000
168	A	199	GLU	-1	-0.865	-0.902	28.059	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	200	VAL	0	-0.018	-0.007	25.576	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	PRO	0	0.038	0.005	27.175	0.003	0.003	0.000	0.000	0.000	0.000
171	A	202	GLU	-1	-0.859	-0.933	25.143	0.092	0.092	0.000	0.000	0.000	0.000
172	A	203	ALA	0	-0.020	-0.007	22.516	0.011	0.011	0.000	0.000	0.000	0.000
173	A	204	ARG	1	0.835	0.877	21.400	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.889	-0.921	21.609	0.096	0.096	0.000	0.000	0.000	0.000
175	A	206	HIS	1	0.800	0.902	19.243	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	207	MET	0	0.047	0.056	17.368	0.020	0.020	0.000	0.000	0.000	0.000
177	A	208	GLY	0	0.025	0.005	13.825	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	209	SER	0	-0.129	-0.074	13.598	0.048	0.048	0.000	0.000	0.000	0.000
179	A	210	TYR	0	0.048	0.002	16.246	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	211	GLY	0	-0.045	-0.008	15.385	0.005	0.005	0.000	0.000	0.000	0.000
181	A	212	LEU	0	-0.034	-0.012	16.774	0.007	0.007	0.000	0.000	0.000	0.000
182	A	213	ALA	0	0.018	-0.008	18.456	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	214	MET	0	-0.037	0.005	21.092	0.009	0.009	0.000	0.000	0.000	0.000
184	A	215	VAL	0	0.039	0.017	24.113	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	216	ARG	1	0.771	0.893	26.865	0.077	0.077	0.000	0.000	0.000	0.000
186	A	217	GLN	0	0.007	-0.015	30.361	0.004	0.004	0.000	0.000	0.000	0.000
187	A	218	SER	0	0.045	0.009	33.422	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	219	ASP	-1	-0.754	-0.821	36.774	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	220	ASN	0	-0.066	-0.033	35.328	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	221	SER	0	-0.021	-0.023	34.747	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	222	PHE	0	0.003	-0.020	28.198	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	223	VAL	0	0.018	0.018	28.303	0.006	0.006	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.037	-0.010	24.893	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	225	LEU	0	0.011	0.000	23.712	0.010	0.010	0.000	0.000	0.000	0.000
195	A	226	ALA	0	0.016	-0.001	21.779	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	227	THR	0	-0.018	-0.003	19.282	0.014	0.014	0.000	0.000	0.000	0.000
197	A	228	GLN	0	0.046	0.017	19.481	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	229	ARG	1	0.895	0.944	14.619	-0.376	-0.376	0.000	0.000	0.000	0.000
199	A	230	ASN	0	-0.005	-0.014	18.731	0.014	0.014	0.000	0.000	0.000	0.000
200	A	231	LEU	0	-0.013	-0.009	20.039	0.003	0.003	0.000	0.000	0.000	0.000
201	A	232	LEU	0	0.011	0.013	21.848	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	233	THR	0	-0.008	-0.020	24.257	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	234	LEU	0	-0.007	-0.008	19.546	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	235	ASN	0	0.022	0.025	19.662	0.010	0.010	0.000	0.000	0.000	0.000
205	A	236	ARG	1	0.870	0.906	11.242	-0.412	-0.412	0.000	0.000	0.000	0.000
206	A	237	ALA	0	0.037	0.027	14.708	0.030	0.030	0.000	0.000	0.000	0.000
207	A	238	SER	0	-0.010	-0.016	14.166	0.003	0.003	0.000	0.000	0.000	0.000
208	A	239	ALA	0	0.076	0.042	15.555	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	240	GLU	-1	-0.787	-0.872	13.067	-0.255	-0.255	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.854	-0.873	16.906	0.024	0.024	0.000	0.000	0.000	0.000
211	A	242	ILE	0	0.011	0.001	19.344	0.006	0.006	0.000	0.000	0.000	0.000
212	A	243	GLN	0	-0.073	-0.050	17.802	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	244	ASP	-1	-0.825	-0.930	21.338	-0.093	-0.093	0.000	0.000	0.000	0.000
214	A	245	HIS	0	-0.069	-0.026	15.726	0.003	0.003	0.000	0.000	0.000	0.000
215	A	246	GLN	0	0.002	-0.015	20.272	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.821	-0.898	26.144	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	249	ILE	0	-0.105	-0.044	27.795	0.006	0.006	0.000	0.000	0.000	0.000
218	A	250	LEU	0	-0.105	-0.049	28.102	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:SER)