FMO DATABASE

FMODB ID: 22MQR

Calculation Name: 3PWZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PWZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q88IJ7

Base Structure: X-ray

Registration Date: 2023-03-14

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3557823.481711
FMO2-HF: Nuclear repulsion	3455821.124674
FMO2-HF: Total energy	-102002.357037
FMO2-MP2: Total energy	-102306.229858

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-15.92	-8.127	4.35	-4.919	-7.221	-0.004

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	4	ARG	1	0.862	0.927	3.630	-0.207	1.355	0.008	-0.870	-0.699	0.005
4	A	5	TYR	0	0.026	0.017	5.597	0.344	0.344	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.017	0.005	8.753	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.048	0.008	11.480	0.029	0.029	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.009	0.007	15.037	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.014	-0.002	17.829	0.018	0.018	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.903	0.997	21.397	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.012	-0.006	24.137	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.035	0.002	17.876	0.017	0.017	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.011	-0.006	19.593	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.008	0.017	20.501	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.017	-0.011	16.637	0.029	0.029	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.988	0.988	18.446	-0.195	-0.195	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.005	0.006	15.239	0.037	0.037	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.030	0.006	11.861	0.083	0.083	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.011	0.013	12.315	0.090	0.090	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.012	0.006	14.614	0.043	0.043	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.030	0.008	10.981	0.152	0.152	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.020	0.018	10.015	0.247	0.247	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.009	-0.012	11.065	0.056	0.056	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.011	-0.004	12.983	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.002	-0.003	8.432	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.039	-0.012	10.322	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.001	0.006	11.960	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.045	-0.022	12.078	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.057	-0.022	10.159	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.003	0.009	6.975	0.194	0.194	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.013	-0.012	2.645	-10.189	-6.148	1.360	-2.269	-3.132	-0.008
31	A	32	LEU	0	-0.017	0.001	2.856	5.184	6.638	1.529	-1.157	-1.825	0.002
32	A	33	GLU	-1	-0.940	-0.961	2.055	-5.937	-5.238	1.455	-0.614	-1.540	-0.003
33	A	34	TYR	0	-0.004	-0.030	4.494	-0.100	-0.109	-0.001	-0.005	0.016	0.000
34	A	35	GLY	0	0.029	0.013	8.106	-0.171	-0.171	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.034	-0.038	10.294	0.096	0.096	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.010	0.008	13.243	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.900	-0.965	16.226	0.072	0.072	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.012	-0.009	19.956	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.025	-0.008	21.607	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.049	-0.051	24.679	0.010	0.010	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.862	-0.914	27.796	0.028	0.028	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.903	-0.954	24.102	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.028	0.018	20.540	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.765	-0.894	21.573	0.087	0.087	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.015	0.004	21.676	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.037	0.021	18.579	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.032	-0.008	17.299	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.031	-0.027	16.891	0.014	0.014	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.013	0.016	15.491	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.013	0.013	9.071	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.917	0.968	12.486	-0.163	-0.163	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.096	-0.048	13.370	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.817	-0.899	10.649	-0.357	-0.357	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.011	-0.006	9.094	-0.185	-0.185	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.047	-0.012	8.542	0.153	0.153	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.929	0.955	6.299	-1.591	-1.591	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.018	0.007	10.278	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.029	-0.008	11.639	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.023	0.016	14.166	0.069	0.069	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.011	0.002	16.669	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.004	-0.023	19.630	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.025	0.018	22.129	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.029	0.001	24.464	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.035	0.006	22.512	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.912	0.962	23.477	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.020	0.013	25.331	0.009	0.009	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.832	0.892	26.148	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.024	-0.003	22.215	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.036	-0.018	23.858	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.929	-0.992	26.384	0.106	0.106	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.009	0.006	21.801	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.030	0.005	23.448	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.765	-0.896	23.444	0.140	0.140	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.816	0.900	23.867	-0.165	-0.165	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.927	0.977	24.324	-0.127	-0.127	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.032	0.014	24.700	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.862	-0.943	26.668	0.178	0.178	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.921	0.946	24.584	-0.281	-0.281	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.010	-0.001	26.098	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.058	-0.034	28.156	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.028	0.037	31.372	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.008	-0.023	29.538	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.791	0.893	30.967	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.022	-0.026	27.474	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.021	0.023	22.899	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.021	0.009	21.719	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.026	0.024	17.790	0.040	0.040	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.009	0.000	16.966	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.903	0.953	13.011	-0.661	-0.661	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.023	-0.018	13.036	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.884	-0.946	13.969	0.523	0.523	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.967	-0.947	16.109	0.256	0.256	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.068	-0.009	18.188	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.770	0.906	19.269	-0.229	-0.229	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.012	-0.007	18.728	0.046	0.046	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.024	0.000	19.152	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.031	0.001	19.827	0.038	0.038	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.782	-0.888	20.688	0.290	0.290	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.082	-0.054	22.747	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.039	0.009	18.689	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.844	-0.923	23.762	0.259	0.259	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.004	0.001	25.703	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.020	0.026	24.457	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.026	0.004	25.007	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.036	-0.021	25.704	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.007	0.002	29.022	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.975	0.999	24.775	-0.305	-0.305	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.777	-0.864	27.732	0.210	0.210	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.024	-0.021	29.174	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.859	-0.936	32.273	0.156	0.156	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.995	-0.993	28.830	0.192	0.192	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.126	-0.074	26.298	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.070	-0.031	30.630	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.031	0.024	33.952	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.884	-0.919	35.779	0.104	0.104	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.017	0.009	36.370	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.010	-0.015	36.111	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.969	0.997	38.930	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.111	-0.082	40.817	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.849	0.919	40.736	-0.113	-0.113	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.811	0.904	43.919	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.024	0.014	38.974	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.006	0.008	42.079	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.035	-0.019	36.622	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.002	0.006	39.242	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.030	0.009	38.271	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.014	-0.009	38.401	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.022	-0.011	35.214	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.020	-0.004	31.433	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.027	0.017	30.300	0.008	0.008	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.056	0.027	31.311	0.007	0.007	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.839	0.926	32.548	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.007	0.006	29.919	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.024	0.009	30.660	0.011	0.011	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.013	0.000	32.390	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.023	0.014	32.048	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.002	-0.006	29.983	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.065	0.020	32.437	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.027	-0.015	35.498	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.034	-0.014	33.423	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.004	0.018	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.045	-0.019	36.728	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.018	0.038	39.292	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.090	-0.053	42.041	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.879	-0.954	44.964	0.076	0.076	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.004	0.016	38.594	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.011	0.002	42.925	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.001	0.012	40.202	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.039	0.024	42.774	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.043	-0.043	41.744	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	ARG	1	1.002	0.991	44.075	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.847	-0.925	43.432	0.067	0.067	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.023	-0.001	44.772	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.032	0.034	46.611	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.897	0.957	39.242	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.013	0.000	42.507	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.021	-0.010	43.643	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.003	0.001	42.609	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.022	-0.002	37.385	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.951	0.979	41.422	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.022	-0.021	44.083	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.896	-0.925	38.855	0.103	0.103	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.063	-0.034	37.465	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.947	-0.960	41.335	0.079	0.079	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.053	0.044	40.411	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.005	-0.019	43.824	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.882	0.937	43.182	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.021	0.006	41.318	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.866	0.932	44.457	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.042	-0.014	44.449	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.014	-0.031	46.639	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.978	0.982	47.381	-0.055	-0.055	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.041	0.009	42.541	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.867	-0.939	49.092	0.057	0.057	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.039	-0.012	52.022	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.057	-0.029	46.852	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.935	-0.967	51.417	0.050	0.050	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.011	0.007	54.581	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.060	-0.007	50.766	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.043	0.025	50.069	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.027	-0.033	44.937	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.766	-0.863	44.132	0.086	0.086	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.003	0.009	38.151	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.016	0.011	40.827	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.012	0.003	34.733	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.048	0.025	37.115	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.003	-0.002	34.234	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.090	-0.052	35.083	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.012	-0.014	34.340	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.044	0.031	35.639	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.006	-0.056	35.601	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.097	-0.070	31.071	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.066	-0.057	34.770	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.019	0.007	37.691	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.815	-0.887	39.598	0.062	0.062	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.037	-0.043	41.318	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.027	-0.007	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.046	-0.020	43.865	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.007	-0.020	43.761	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.028	0.021	48.015	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.001	-0.003	49.092	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.838	-0.924	49.613	0.062	0.062	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.033	0.004	46.578	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.087	-0.061	43.171	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.038	0.034	47.195	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.917	-0.961	49.301	0.068	0.068	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.068	-0.011	43.650	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.026	0.005	42.804	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.059	-0.022	35.784	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.012	0.019	39.676	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.041	-0.060	29.617	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.771	-0.834	33.653	0.111	0.111	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.045	0.001	30.472	0.009	0.009	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.076	-0.026	29.851	0.012	0.012	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.054	-0.082	24.562	0.005	0.005	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.008	0.008	29.037	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.796	0.926	30.068	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.023	0.024	33.195	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.014	-0.017	35.852	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.002	0.006	35.839	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.035	0.002	38.820	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.037	0.014	38.521	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.023	0.016	36.029	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.871	0.944	40.683	-0.071	-0.071	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.019	0.013	43.661	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.012	-0.004	42.588	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.832	0.885	42.821	-0.077	-0.077	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-1.014	-0.998	45.546	0.055	0.055	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.033	-0.028	48.140	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.042	0.033	48.309	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.067	-0.031	46.799	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.010	0.034	42.299	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.898	0.947	36.674	-0.129	-0.129	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.007	-0.017	38.389	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.009	0.006	33.007	0.004	0.004	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.815	-0.918	30.496	0.151	0.151	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.043	0.020	29.012	0.008	0.008	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.056	-0.028	24.859	0.021	0.021	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.072	0.024	24.762	0.027	0.027	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.003	0.018	25.121	0.018	0.018	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.077	-0.032	21.030	0.028	0.028	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.027	0.000	19.822	0.045	0.045	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.756	-0.855	20.338	0.396	0.396	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.069	-0.036	19.449	0.031	0.031	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.063	-0.015	16.731	0.035	0.035	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.029	0.007	16.857	0.103	0.103	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.924	-0.956	17.562	0.456	0.456	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.025	-0.015	16.040	0.025	0.025	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.014	-0.007	10.369	0.151	0.151	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.011	-0.001	13.173	0.131	0.131	0.000	0.000	0.000	0.000
251	A	252	TRP	0	-0.010	-0.002	15.200	0.031	0.031	0.000	0.000	0.000	0.000
252	A	253	TRP	0	-0.070	-0.049	10.698	0.035	0.035	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.785	0.875	4.637	-3.728	-3.682	-0.001	-0.004	-0.041	0.000
254	A	255	GLY	0	-0.001	0.023	11.054	-0.068	-0.068	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.016	-0.014	11.805	-0.092	-0.092	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.954	0.964	14.588	-0.336	-0.336	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.017	0.019	15.197	-0.049	-0.049	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.826	-0.921	17.042	0.276	0.276	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.015	-0.037	19.526	0.036	0.036	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.913	0.955	21.808	-0.276	-0.276	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.003	0.009	21.355	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.040	0.011	17.916	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.047	0.016	20.998	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	265	ASN	0	0.003	0.023	24.149	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.075	-0.033	20.585	0.010	0.010	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.013	0.005	19.860	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	268	THR	0	-0.005	0.014	23.985	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.026	-0.009	27.393	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.026	-0.014	30.151	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.013	0.015	33.469	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.883	-0.912	35.976	0.079	0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)