FMO DATABASE

FMODB ID: 76VVK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2802936.556118
FMO2-HF: Nuclear repulsion	2714239.90524
FMO2-HF: Total energy	-88696.650878
FMO2-MP2: Total energy	-88952.834487

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.
-1.938	5.481	2.149	-4.258	-5.311	-0.025

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 : 0.018 / q_NPA : -0.009

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	0.040	0.035	3.651	-3.262	0.727	-0.047	-2.039	-1.904	-0.007
4	A	34	LEU	0	0.052	0.018	5.672	-0.015	-0.015	0.000	0.000	0.000	0.000
5	A	35	ARG	1	0.817	0.904	6.236	1.489	1.489	0.000	0.000	0.000	0.000
6	A	36	LYS	1	0.959	0.976	7.303	-1.507	-1.507	0.000	0.000	0.000	0.000
7	A	37	ILE	0	0.048	0.054	9.647	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	38	VAL	0	-0.029	-0.026	11.431	0.020	0.020	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.076	-0.062	11.636	0.020	0.020	0.000	0.000	0.000	0.000
10	A	40	GLU	-1	-0.959	-0.978	11.797	0.413	0.413	0.000	0.000	0.000	0.000
11	A	41	GLU	-1	-0.906	-0.941	12.749	0.242	0.242	0.000	0.000	0.000	0.000
12	A	42	CYS	0	-0.131	-0.060	15.848	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	43	LEU	0	0.014	0.012	17.155	0.003	0.003	0.000	0.000	0.000	0.000
14	A	44	PRO	0	0.004	-0.006	17.532	0.000	0.000	0.000	0.000	0.000	0.000
15	A	45	ASN	0	0.077	0.057	20.209	0.004	0.004	0.000	0.000	0.000	0.000
16	A	46	GLN	0	-0.026	-0.005	21.618	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	47	GLN	0	-0.040	-0.046	23.044	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	48	GLN	0	-0.027	0.012	24.432	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	49	ASN	0	-0.045	-0.043	24.900	0.002	0.002	0.000	0.000	0.000	0.000
20	A	50	GLN	0	-0.065	-0.028	26.637	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	51	ASN	0	-0.005	0.042	23.702	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	52	PRO	0	0.014	-0.007	21.564	0.005	0.005	0.000	0.000	0.000	0.000
23	A	53	SER	0	-0.038	-0.010	19.900	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	54	PRO	0	0.058	-0.006	15.086	0.001	0.001	0.000	0.000	0.000	0.000
25	A	56	ALA	0	-0.018	-0.017	18.482	0.018	0.018	0.000	0.000	0.000	0.000
26	A	57	GLU	-1	-0.909	-0.966	20.689	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	58	VAL	0	0.014	0.017	19.289	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	59	LYS	1	0.942	0.975	21.607	0.104	0.104	0.000	0.000	0.000	0.000
29	A	60	PRO	0	0.060	0.022	21.978	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	61	ASN	0	-0.010	-0.009	23.045	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	62	ALA	0	-0.032	-0.008	24.298	0.000	0.000	0.000	0.000	0.000	0.000
32	A	63	GLY	0	0.005	0.007	20.778	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	64	TYR	0	-0.042	-0.035	18.411	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	65	VAL	0	0.022	0.010	15.380	0.034	0.034	0.000	0.000	0.000	0.000
35	A	66	VAL	0	0.009	0.005	17.663	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	67	LEU	0	0.028	0.012	12.618	0.026	0.026	0.000	0.000	0.000	0.000
37	A	68	LYS	1	0.785	0.895	16.371	0.053	0.053	0.000	0.000	0.000	0.000
38	A	69	ASP	-1	-0.845	-0.931	13.095	-0.217	-0.217	0.000	0.000	0.000	0.000
39	A	70	LEU	0	-0.013	-0.014	11.508	0.033	0.033	0.000	0.000	0.000	0.000
40	A	71	ASN	0	-0.039	-0.010	14.460	0.051	0.051	0.000	0.000	0.000	0.000
41	A	72	GLY	0	0.087	0.053	16.190	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	73	PRO	0	0.013	0.008	19.720	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	74	LEU	0	0.022	-0.011	22.307	0.001	0.001	0.000	0.000	0.000	0.000
44	A	75	GLN	0	0.015	0.036	15.401	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	76	TYR	0	0.006	0.006	17.475	0.019	0.019	0.000	0.000	0.000	0.000
46	A	77	LEU	0	0.002	0.008	11.158	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	78	LEU	0	-0.011	0.018	15.333	0.030	0.030	0.000	0.000	0.000	0.000
48	A	79	MET	0	-0.030	-0.018	11.250	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	80	PRO	0	0.023	0.024	13.004	0.067	0.067	0.000	0.000	0.000	0.000
50	A	81	THR	0	0.006	0.003	14.747	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	82	TYR	0	0.051	0.017	15.424	0.033	0.033	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.939	0.954	9.054	0.432	0.432	0.000	0.000	0.000	0.000
53	A	84	ILE	0	0.039	0.047	11.550	0.032	0.032	0.000	0.000	0.000	0.000
54	A	85	ASN	0	0.015	-0.004	7.652	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	86	GLY	0	0.012	0.000	8.268	-0.193	-0.193	0.000	0.000	0.000	0.000
56	A	87	THR	0	0.006	0.002	10.789	0.031	0.031	0.000	0.000	0.000	0.000
57	A	88	GLU	-1	-0.747	-0.850	9.231	-1.089	-1.089	0.000	0.000	0.000	0.000
58	A	89	SER	0	-0.087	-0.032	12.737	0.052	0.052	0.000	0.000	0.000	0.000
59	A	90	PRO	0	0.097	0.030	14.243	0.036	0.036	0.000	0.000	0.000	0.000
60	A	91	LEU	0	0.029	0.024	15.929	0.032	0.032	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.032	0.003	15.048	0.027	0.027	0.000	0.000	0.000	0.000
62	A	93	THR	0	-0.082	-0.039	18.916	0.023	0.023	0.000	0.000	0.000	0.000
63	A	94	ASP	-1	-0.829	-0.892	21.864	-0.185	-0.185	0.000	0.000	0.000	0.000
64	A	95	PRO	0	-0.032	-0.047	23.670	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	96	SER	0	-0.027	-0.018	25.079	0.012	0.012	0.000	0.000	0.000	0.000
66	A	97	THR	0	-0.098	-0.048	19.304	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	98	PRO	0	0.019	0.017	20.700	0.008	0.008	0.000	0.000	0.000	0.000
68	A	99	ASN	0	0.036	0.024	21.482	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	100	PHE	0	0.013	-0.020	17.767	0.005	0.005	0.000	0.000	0.000	0.000
70	A	101	PHE	0	0.008	0.004	18.885	0.004	0.004	0.000	0.000	0.000	0.000
71	A	102	TRP	0	0.021	0.022	21.833	0.008	0.008	0.000	0.000	0.000	0.000
72	A	103	LEU	0	0.000	0.000	21.888	0.013	0.013	0.000	0.000	0.000	0.000
73	A	104	ALA	0	0.001	-0.012	19.763	0.010	0.010	0.000	0.000	0.000	0.000
74	A	105	TRP	0	0.036	0.010	21.586	0.011	0.011	0.000	0.000	0.000	0.000
75	A	106	GLN	0	0.024	0.005	24.933	0.012	0.012	0.000	0.000	0.000	0.000
76	A	107	ALA	0	-0.016	0.004	21.993	0.012	0.012	0.000	0.000	0.000	0.000
77	A	108	ARG	1	0.900	0.943	23.757	0.103	0.103	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.898	-0.950	25.094	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	110	PHE	0	-0.073	-0.048	22.976	0.013	0.013	0.000	0.000	0.000	0.000
80	A	111	MET	0	-0.020	0.011	22.964	0.004	0.004	0.000	0.000	0.000	0.000
81	A	112	SER	0	0.068	0.026	25.106	0.009	0.009	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.914	0.970	26.862	0.072	0.072	0.000	0.000	0.000	0.000
83	A	114	LYS	1	0.865	0.956	22.464	0.037	0.037	0.000	0.000	0.000	0.000
84	A	115	TYR	0	-0.007	-0.020	26.839	0.006	0.006	0.000	0.000	0.000	0.000
85	A	116	GLY	0	0.005	0.016	29.149	0.005	0.005	0.000	0.000	0.000	0.000
86	A	117	GLN	0	-0.027	-0.011	31.887	0.005	0.005	0.000	0.000	0.000	0.000
87	A	118	PRO	0	-0.015	-0.025	31.952	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.026	0.026	27.907	0.003	0.003	0.000	0.000	0.000	0.000
89	A	120	PRO	0	0.014	0.005	31.042	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.748	-0.883	30.284	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.784	0.878	29.706	0.059	0.059	0.000	0.000	0.000	0.000
92	A	123	ALA	0	0.027	0.016	28.787	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	124	VAL	0	-0.003	0.012	24.135	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.027	-0.004	22.692	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	126	LEU	0	-0.010	-0.003	20.233	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.038	0.014	17.772	0.006	0.006	0.000	0.000	0.000	0.000
97	A	128	ILE	0	-0.011	0.007	13.007	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	129	ASN	0	0.002	0.008	11.534	0.063	0.063	0.000	0.000	0.000	0.000
99	A	130	SER	0	0.053	0.027	11.860	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	131	ARG	1	1.000	0.968	7.185	1.098	1.098	0.000	0.000	0.000	0.000
101	A	132	THR	0	-0.077	-0.030	8.509	0.021	0.021	0.000	0.000	0.000	0.000
102	A	133	GLY	0	0.007	0.022	10.853	0.130	0.130	0.000	0.000	0.000	0.000
103	A	134	ARG	1	0.767	0.884	5.988	1.518	1.518	0.000	0.000	0.000	0.000
104	A	135	THR	0	0.020	0.002	4.831	-0.160	-0.160	0.000	0.000	0.000	0.000
105	A	136	GLN	0	0.020	0.015	2.634	-2.624	-0.181	1.034	-1.493	-1.985	-0.014
106	A	137	ASN	0	-0.009	-0.009	2.377	1.015	1.962	1.163	-0.717	-1.392	-0.004
107	A	138	HIS	0	0.021	0.012	4.548	0.210	0.250	-0.001	-0.009	-0.030	0.000
108	A	139	PHE	0	-0.008	-0.011	7.816	0.063	0.063	0.000	0.000	0.000	0.000
109	A	140	HIS	0	-0.041	-0.039	7.640	0.148	0.148	0.000	0.000	0.000	0.000
110	A	141	ILE	0	-0.028	0.012	12.206	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	142	HIS	1	0.874	0.926	11.776	0.359	0.359	0.000	0.000	0.000	0.000
112	A	143	ILE	0	0.000	0.003	16.078	0.013	0.013	0.000	0.000	0.000	0.000
113	A	144	SER	0	0.034	-0.024	19.172	0.017	0.017	0.000	0.000	0.000	0.000
114	A	145	CYS	0	-0.070	-0.034	21.186	0.001	0.001	0.000	0.000	0.000	0.000
115	A	146	ILE	0	-0.025	0.008	23.059	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	147	ARG	1	0.831	0.888	23.302	0.083	0.083	0.000	0.000	0.000	0.000
117	A	148	PRO	0	0.075	0.017	26.308	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	149	ASP	-1	-0.744	-0.837	28.007	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	150	VAL	0	-0.001	-0.003	25.303	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.776	0.895	28.655	0.083	0.083	0.000	0.000	0.000	0.000
121	A	152	GLU	-1	-0.910	-0.945	30.626	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	153	GLN	0	-0.023	-0.024	29.843	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	154	LEU	0	-0.025	-0.019	27.675	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	155	ASP	-1	-0.809	-0.891	32.260	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	156	ASN	0	-0.009	-0.011	35.418	0.003	0.003	0.000	0.000	0.000	0.000
126	A	157	ASN	0	-0.020	-0.009	34.870	0.000	0.000	0.000	0.000	0.000	0.000
127	A	158	LEU	0	0.033	0.028	36.313	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	159	ALA	0	-0.039	-0.029	37.288	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	160	ASN	0	-0.051	-0.029	37.035	0.002	0.002	0.000	0.000	0.000	0.000
130	A	161	ILE	0	-0.024	0.010	32.377	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	162	SER	0	0.038	0.016	35.320	0.001	0.001	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.036	-0.014	34.133	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	164	ARG	1	0.970	0.986	33.689	0.096	0.096	0.000	0.000	0.000	0.000
134	A	165	TRP	0	0.000	-0.007	25.086	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	166	LEU	0	-0.007	-0.008	31.021	0.004	0.004	0.000	0.000	0.000	0.000
136	A	167	PRO	0	-0.006	-0.001	29.961	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	168	LEU	0	0.020	0.011	29.225	0.006	0.006	0.000	0.000	0.000	0.000
138	A	169	PRO	0	-0.005	-0.009	31.523	0.000	0.000	0.000	0.000	0.000	0.000
139	A	170	GLY	0	0.006	0.013	32.965	0.002	0.002	0.000	0.000	0.000	0.000
140	A	171	GLY	0	-0.048	-0.011	28.951	0.000	0.000	0.000	0.000	0.000	0.000
141	A	172	LEU	0	0.022	0.003	25.363	0.004	0.004	0.000	0.000	0.000	0.000
142	A	173	ARG	1	0.872	0.917	21.501	0.086	0.086	0.000	0.000	0.000	0.000
143	A	174	GLY	0	0.028	0.028	24.805	0.001	0.001	0.000	0.000	0.000	0.000
144	A	175	HIS	1	0.782	0.877	20.959	0.128	0.128	0.000	0.000	0.000	0.000
145	A	176	GLU	-1	-0.862	-0.925	25.360	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	177	TYR	0	-0.041	-0.061	21.090	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	178	LEU	0	-0.018	0.009	25.668	0.012	0.012	0.000	0.000	0.000	0.000
148	A	179	ALA	0	0.024	-0.006	26.665	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	180	ARG	1	0.840	0.920	29.150	0.133	0.133	0.000	0.000	0.000	0.000
150	A	181	ARG	1	0.856	0.912	30.385	0.079	0.079	0.000	0.000	0.000	0.000
151	A	182	VAL	0	-0.020	-0.017	29.085	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	183	THR	0	0.017	-0.008	32.495	0.001	0.001	0.000	0.000	0.000	0.000
153	A	184	GLU	-1	-0.798	-0.928	32.181	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	185	SER	0	0.015	0.009	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	186	GLU	-1	-0.830	-0.907	32.364	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	187	LEU	0	0.008	-0.003	26.769	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	188	VAL	0	-0.018	-0.002	28.559	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	189	GLN	0	-0.063	-0.010	30.573	0.002	0.002	0.000	0.000	0.000	0.000
159	A	190	ARG	1	0.935	0.962	27.910	0.142	0.142	0.000	0.000	0.000	0.000
160	A	191	SER	0	0.063	0.040	22.694	0.003	0.003	0.000	0.000	0.000	0.000
161	A	192	PRO	0	0.069	0.005	22.342	0.003	0.003	0.000	0.000	0.000	0.000
162	A	193	PHE	0	-0.004	-0.004	17.102	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	194	MET	0	-0.014	0.005	21.896	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	195	MET	0	0.001	0.011	24.974	0.006	0.006	0.000	0.000	0.000	0.000
165	A	196	LEU	0	-0.010	0.004	21.044	0.004	0.004	0.000	0.000	0.000	0.000
166	A	197	ALA	0	-0.004	-0.031	23.072	0.005	0.005	0.000	0.000	0.000	0.000
167	A	198	GLU	-1	-0.980	-0.993	24.848	-0.156	-0.156	0.000	0.000	0.000	0.000
168	A	199	GLU	-1	-0.886	-0.940	28.167	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	200	VAL	0	-0.063	-0.016	25.193	0.010	0.010	0.000	0.000	0.000	0.000
170	A	201	PRO	0	0.055	0.005	27.235	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	202	GLU	-1	-0.919	-0.951	25.905	-0.166	-0.166	0.000	0.000	0.000	0.000
172	A	203	ALA	0	0.016	0.022	22.989	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	204	ARG	1	0.988	0.973	21.724	0.167	0.167	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.930	-0.953	21.828	-0.219	-0.219	0.000	0.000	0.000	0.000
175	A	206	HIS	1	0.823	0.908	19.119	0.225	0.225	0.000	0.000	0.000	0.000
176	A	207	MET	0	0.060	0.062	17.696	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	208	GLY	0	0.016	-0.001	14.206	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	209	SER	0	-0.143	-0.063	14.125	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	210	TYR	0	0.072	0.024	16.649	0.035	0.035	0.000	0.000	0.000	0.000
180	A	211	GLY	0	-0.019	0.008	15.874	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	212	LEU	0	-0.026	-0.014	17.143	0.031	0.031	0.000	0.000	0.000	0.000
182	A	213	ALA	0	0.037	0.005	18.934	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	214	MET	0	-0.051	-0.009	21.461	0.001	0.001	0.000	0.000	0.000	0.000
184	A	215	VAL	0	0.042	0.024	24.432	0.001	0.001	0.000	0.000	0.000	0.000
185	A	216	ARG	1	0.851	0.955	27.146	0.090	0.090	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.007	-0.034	30.532	0.004	0.004	0.000	0.000	0.000	0.000
187	A	218	SER	0	0.034	0.004	33.610	0.001	0.001	0.000	0.000	0.000	0.000
188	A	219	ASP	-1	-0.742	-0.829	36.939	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	220	ASN	0	-0.050	-0.036	35.578	0.000	0.000	0.000	0.000	0.000	0.000
190	A	221	SER	0	-0.052	-0.002	34.790	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	222	PHE	0	0.006	-0.017	28.451	0.000	0.000	0.000	0.000	0.000	0.000
192	A	223	VAL	0	0.011	0.011	28.268	0.003	0.003	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.062	-0.024	25.196	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	225	LEU	0	0.014	0.002	23.946	0.008	0.008	0.000	0.000	0.000	0.000
195	A	226	ALA	0	0.036	0.004	21.906	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	227	THR	0	-0.042	-0.013	19.604	0.017	0.017	0.000	0.000	0.000	0.000
197	A	228	GLN	0	0.038	0.006	19.715	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	229	ARG	1	0.903	0.952	13.994	0.297	0.297	0.000	0.000	0.000	0.000
199	A	230	ASN	0	0.030	0.001	18.719	0.020	0.020	0.000	0.000	0.000	0.000
200	A	231	LEU	0	-0.002	-0.002	19.970	0.005	0.005	0.000	0.000	0.000	0.000
201	A	232	LEU	0	0.025	0.019	21.332	0.010	0.010	0.000	0.000	0.000	0.000
202	A	233	THR	0	0.037	0.021	23.958	0.005	0.005	0.000	0.000	0.000	0.000
203	A	234	LEU	0	0.010	0.003	19.447	0.002	0.002	0.000	0.000	0.000	0.000
204	A	235	ASN	0	0.004	0.022	19.713	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	236	ARG	1	0.872	0.897	11.103	0.131	0.131	0.000	0.000	0.000	0.000
206	A	237	ALA	0	0.048	0.023	14.757	-0.055	-0.055	0.000	0.000	0.000	0.000
207	A	238	SER	0	-0.015	-0.022	14.430	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	239	ALA	0	0.084	0.042	15.683	0.031	0.031	0.000	0.000	0.000	0.000
209	A	240	GLU	-1	-0.872	-0.927	13.471	-0.221	-0.221	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.856	-0.867	17.063	-0.127	-0.127	0.000	0.000	0.000	0.000
211	A	242	ILE	0	-0.010	-0.005	19.351	0.023	0.023	0.000	0.000	0.000	0.000
212	A	243	GLN	0	-0.070	-0.050	17.921	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	244	ASP	-1	-0.815	-0.912	21.269	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	245	HIS	0	-0.088	-0.050	16.146	0.019	0.019	0.000	0.000	0.000	0.000
215	A	246	GLN	0	-0.022	-0.024	20.936	0.011	0.011	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.819	-0.905	26.172	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	249	ILE	0	-0.112	-0.047	28.529	0.001	0.001	0.000	0.000	0.000	0.000
218	A	250	LEU	0	-0.059	-0.017	28.372	0.001	0.001	0.000	0.000	0.000	0.000

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