FMO DATABASE

FMODB ID: J22L9

Calculation Name: 3MQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VPD8

Base Structure: X-ray

Registration Date: 2023-09-27

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2767160.568799
FMO2-HF: Nuclear repulsion	2672524.445063
FMO2-HF: Total energy	-94636.123736
FMO2-MP2: Total energy	-94913.974119

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:20:SER)

Summations of interaction energy for fragment #1(A:20: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.
-9.65	-5.12	3.056	-3.637	-3.948	-0.021

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.007

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	22	ILE	0	0.055	0.025	3.846	-2.167	-0.543	-0.016	-0.791	-0.817	0.001
4	A	23	SER	0	0.006	-0.014	2.339	-0.114	0.984	2.388	-1.641	-1.844	-0.008
5	A	24	ASP	-1	-0.875	-0.930	2.751	-7.062	-5.254	0.684	-1.205	-1.287	-0.014
6	A	25	THR	0	-0.025	-0.021	5.606	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	26	VAL	0	0.021	0.026	7.910	-0.169	-0.169	0.000	0.000	0.000	0.000
8	A	27	PRO	0	-0.007	-0.012	8.766	-0.160	-0.160	0.000	0.000	0.000	0.000
9	A	28	ALA	0	-0.020	-0.016	11.773	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	29	LEU	0	0.051	0.037	12.097	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.978	0.993	14.774	-0.322	-0.322	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.904	0.954	14.186	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	32	ALA	0	0.080	0.023	17.595	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	33	VAL	0	-0.019	0.001	19.120	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	34	ARG	1	0.909	0.953	20.589	-0.102	-0.102	0.000	0.000	0.000	0.000
16	A	35	ILE	0	-0.026	-0.016	20.644	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	36	LEU	0	0.006	0.002	22.557	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	37	ASP	-1	-0.868	-0.940	24.450	0.175	0.175	0.000	0.000	0.000	0.000
19	A	38	LEU	0	-0.051	-0.027	26.668	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	39	VAL	0	-0.061	-0.040	27.623	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	40	ALA	0	-0.011	0.000	29.353	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	41	GLY	0	0.003	0.017	31.022	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	42	SER	0	-0.059	-0.040	32.602	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	43	PRO	0	-0.016	-0.002	34.407	0.003	0.003	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.796	0.869	35.674	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.780	-0.873	34.460	0.081	0.081	0.000	0.000	0.000	0.000
27	A	46	LEU	0	-0.023	-0.009	31.024	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	47	THR	0	0.020	-0.019	31.437	0.004	0.004	0.000	0.000	0.000	0.000
29	A	48	ALA	0	0.059	0.024	26.760	0.001	0.001	0.000	0.000	0.000	0.000
30	A	49	ALA	0	-0.024	0.005	27.285	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	50	GLU	-1	-0.784	-0.842	29.073	0.032	0.032	0.000	0.000	0.000	0.000
32	A	51	LEU	0	0.052	0.040	26.267	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	52	THR	0	-0.057	-0.051	22.833	0.002	0.002	0.000	0.000	0.000	0.000
34	A	53	ARG	1	0.943	0.971	25.409	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	54	PHE	0	0.006	-0.017	27.974	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	55	LEU	0	-0.012	0.009	23.449	0.002	0.002	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.892	-0.931	23.462	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.026	0.028	19.086	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	58	PRO	0	0.029	-0.012	16.748	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	59	LYS	1	0.828	0.920	20.014	0.022	0.022	0.000	0.000	0.000	0.000
41	A	60	SER	0	0.026	0.016	19.824	0.020	0.020	0.000	0.000	0.000	0.000
42	A	61	SER	0	-0.005	-0.015	15.263	0.017	0.017	0.000	0.000	0.000	0.000
43	A	62	ALA	0	0.000	-0.001	17.550	0.038	0.038	0.000	0.000	0.000	0.000
44	A	63	HIS	0	0.023	0.020	20.000	0.024	0.024	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.055	0.028	18.737	0.016	0.016	0.000	0.000	0.000	0.000
46	A	65	LEU	0	-0.016	-0.002	16.303	0.029	0.029	0.000	0.000	0.000	0.000
47	A	66	LEU	0	0.037	0.004	18.715	0.026	0.026	0.000	0.000	0.000	0.000
48	A	67	ALA	0	-0.024	0.008	21.748	0.007	0.007	0.000	0.000	0.000	0.000
49	A	68	VAL	0	0.058	0.030	17.486	0.009	0.009	0.000	0.000	0.000	0.000
50	A	69	MET	0	-0.058	-0.028	20.171	0.017	0.017	0.000	0.000	0.000	0.000
51	A	70	THR	0	-0.059	-0.037	22.180	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	71	GLU	-1	-0.963	-0.975	21.553	0.244	0.244	0.000	0.000	0.000	0.000
53	A	72	LEU	0	-0.022	-0.005	19.068	0.012	0.012	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.853	-0.928	23.746	0.200	0.200	0.000	0.000	0.000	0.000
55	A	74	LEU	0	-0.049	-0.026	20.783	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.031	-0.016	24.678	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.052	0.016	27.463	0.003	0.003	0.000	0.000	0.000	0.000
58	A	77	ARG	1	0.840	0.920	29.865	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	78	SER	0	-0.015	-0.020	31.567	0.002	0.002	0.000	0.000	0.000	0.000
60	A	79	ALA	0	0.019	0.000	34.930	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	80	ASP	-1	-0.778	-0.847	36.980	0.055	0.055	0.000	0.000	0.000	0.000
62	A	81	GLY	0	-0.030	-0.015	33.456	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	82	THR	0	-0.110	-0.073	32.398	0.002	0.002	0.000	0.000	0.000	0.000
64	A	83	LEU	0	-0.021	-0.017	27.282	0.004	0.004	0.000	0.000	0.000	0.000
65	A	84	ARG	1	0.942	0.971	31.216	-0.098	-0.098	0.000	0.000	0.000	0.000
66	A	85	ILE	0	0.020	0.000	28.201	0.008	0.008	0.000	0.000	0.000	0.000
67	A	86	GLY	0	-0.019	0.013	28.647	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	87	PRO	0	0.023	-0.004	29.857	0.007	0.007	0.000	0.000	0.000	0.000
69	A	88	HIS	0	-0.018	-0.020	23.659	0.021	0.021	0.000	0.000	0.000	0.000
70	A	89	SER	0	0.038	0.013	27.136	0.018	0.018	0.000	0.000	0.000	0.000
71	A	90	LEU	0	0.003	0.013	28.080	0.002	0.002	0.000	0.000	0.000	0.000
72	A	91	ARG	1	0.870	0.937	25.468	-0.284	-0.284	0.000	0.000	0.000	0.000
73	A	92	TRP	0	-0.004	-0.004	22.145	0.001	0.001	0.000	0.000	0.000	0.000
74	A	93	ALA	0	0.024	0.023	27.535	0.000	0.000	0.000	0.000	0.000	0.000
75	A	94	ASN	0	0.023	-0.006	30.668	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	95	GLY	0	-0.011	0.006	29.306	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	96	PHE	0	-0.030	-0.017	28.697	0.005	0.005	0.000	0.000	0.000	0.000
78	A	97	LEU	0	0.000	-0.006	30.230	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	98	SER	0	-0.048	-0.034	32.545	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	99	HIS	0	-0.065	-0.016	28.964	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	100	LEU	0	0.014	0.027	32.157	0.007	0.007	0.000	0.000	0.000	0.000
82	A	101	ASP	-1	-0.816	-0.900	33.284	0.159	0.159	0.000	0.000	0.000	0.000
83	A	102	ILE	0	0.027	0.014	34.447	0.004	0.004	0.000	0.000	0.000	0.000
84	A	103	VAL	0	0.005	0.003	36.947	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	104	SER	0	-0.029	-0.018	31.936	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	105	THR	0	-0.001	-0.013	32.277	0.002	0.002	0.000	0.000	0.000	0.000
87	A	106	PHE	0	-0.028	-0.022	33.552	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	107	ASN	0	-0.043	-0.037	35.641	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	108	ASP	-1	-0.833	-0.914	30.325	0.197	0.197	0.000	0.000	0.000	0.000
90	A	109	HIS	0	-0.023	-0.008	31.893	0.010	0.010	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.015	-0.004	33.406	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	111	ALA	0	-0.048	0.004	32.295	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	112	GLN	0	-0.004	0.017	28.828	0.007	0.007	0.000	0.000	0.000	0.000
94	A	113	ARG	1	0.750	0.839	32.128	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	114	HIS	0	0.031	0.017	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.920	-0.936	37.515	0.072	0.072	0.000	0.000	0.000	0.000
97	A	116	LEU	0	0.008	0.001	39.568	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.838	-0.936	38.677	0.100	0.100	0.000	0.000	0.000	0.000
99	A	118	PRO	0	-0.099	-0.050	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	119	TYR	0	-0.001	0.002	44.660	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.043	0.004	44.767	0.005	0.005	0.000	0.000	0.000	0.000
102	A	121	VAL	0	0.024	0.005	42.104	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	122	THR	0	-0.060	-0.036	44.600	0.002	0.002	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.047	0.026	40.199	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	124	THR	0	-0.056	-0.027	44.259	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	125	VAL	0	0.094	0.046	44.600	0.003	0.003	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.941	0.966	47.237	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	127	GLU	-1	-0.817	-0.883	50.303	0.087	0.087	0.000	0.000	0.000	0.000
109	A	128	GLY	0	0.011	0.005	52.638	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	129	GLY	0	0.041	0.018	55.508	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.874	-0.924	54.981	0.067	0.067	0.000	0.000	0.000	0.000
112	A	131	VAL	0	-0.023	-0.014	50.931	0.002	0.002	0.000	0.000	0.000	0.000
113	A	132	VAL	0	-0.007	-0.004	49.225	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	133	TYR	0	0.007	-0.006	47.883	0.003	0.003	0.000	0.000	0.000	0.000
115	A	134	ILE	0	-0.004	-0.009	42.141	0.000	0.000	0.000	0.000	0.000	0.000
116	A	135	GLY	0	0.029	0.011	42.250	0.007	0.007	0.000	0.000	0.000	0.000
117	A	136	CYS	0	-0.068	-0.027	43.026	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	137	ARG	1	0.848	0.924	36.158	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	138	ASN	0	0.026	0.027	41.133	0.001	0.001	0.000	0.000	0.000	0.000
120	A	139	SER	0	0.002	-0.005	43.756	0.001	0.001	0.000	0.000	0.000	0.000
121	A	140	ALA	0	0.038	0.027	47.129	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	141	GLN	0	0.066	0.012	49.932	0.003	0.003	0.000	0.000	0.000	0.000
123	A	142	PRO	0	0.005	-0.003	51.657	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.019	-0.024	46.088	0.001	0.001	0.000	0.000	0.000	0.000
125	A	144	GLY	0	0.041	0.049	48.753	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	HIS	0	-0.042	-0.035	50.970	0.003	0.003	0.000	0.000	0.000	0.000
127	A	146	THR	0	-0.044	0.003	53.149	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	147	PHE	0	0.033	0.007	50.223	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.979	0.980	49.257	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	149	ILE	0	0.035	0.020	44.326	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	150	GLY	0	0.013	0.006	47.827	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	151	MET	0	-0.106	-0.029	50.190	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	152	ARG	1	0.802	0.873	51.803	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	153	LEU	0	-0.011	-0.006	54.391	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	154	PRO	0	0.029	0.016	55.929	0.002	0.002	0.000	0.000	0.000	0.000
136	A	155	ALA	0	0.022	0.015	54.871	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	PRO	0	-0.017	-0.013	56.033	0.000	0.000	0.000	0.000	0.000	0.000
138	A	157	PHE	0	0.003	0.003	57.976	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	158	THR	0	0.064	0.042	52.447	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	ALA	0	0.052	0.027	51.385	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	THR	0	0.011	0.015	47.828	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	GLY	0	0.033	0.017	50.120	0.002	0.002	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.770	0.849	52.989	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	163	ILE	0	-0.022	-0.007	48.066	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	LEU	0	-0.003	0.012	46.829	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	LEU	0	-0.045	-0.029	50.402	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	SER	0	-0.066	-0.041	51.230	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.741	-0.846	47.714	0.076	0.076	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.073	0.001	51.236	0.000	0.000	0.000	0.000	0.000	0.000
150	A	169	GLY	0	0.022	0.015	54.241	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	170	PRO	0	0.027	-0.016	57.088	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	GLY	0	-0.017	0.005	60.546	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	GLU	-1	-0.807	-0.914	54.712	0.064	0.064	0.000	0.000	0.000	0.000
154	A	173	LEU	0	0.006	0.007	57.217	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	ARG	1	0.767	0.847	60.388	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	175	MET	0	-0.047	-0.029	60.572	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	176	LEU	0	-0.050	-0.010	56.672	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	PHE	0	-0.013	-0.009	57.977	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	SER	0	0.001	0.003	63.801	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	179	GLN	0	-0.068	-0.030	66.194	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	180	PHE	0	0.026	0.025	63.401	0.002	0.002	0.000	0.000	0.000	0.000
162	A	181	PRO	0	-0.008	0.006	61.745	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	182	GLN	0	-0.008	-0.013	64.840	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	183	PRO	0	-0.005	0.001	65.203	0.002	0.002	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.030	-0.020	60.482	0.000	0.000	0.000	0.000	0.000	0.000
166	A	185	THR	0	-0.069	-0.040	62.847	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	186	SER	0	-0.063	-0.058	65.763	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	187	ARG	1	0.834	0.898	63.700	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.035	-0.016	62.884	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	VAL	0	0.011	0.008	61.314	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	190	ALA	0	0.033	0.007	64.282	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	GLY	0	-0.019	-0.012	66.102	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.032	0.021	63.111	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	SER	0	0.012	-0.003	64.586	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	GLN	0	0.018	0.011	65.751	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	LEU	0	0.012	0.012	58.899	0.000	0.000	0.000	0.000	0.000	0.000
177	A	196	GLU	-1	-0.810	-0.895	60.752	0.047	0.047	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.894	-0.936	60.966	0.039	0.039	0.000	0.000	0.000	0.000
179	A	198	GLU	-1	-0.801	-0.880	58.741	0.050	0.050	0.000	0.000	0.000	0.000
180	A	199	LEU	0	-0.024	-0.004	55.621	0.002	0.002	0.000	0.000	0.000	0.000
181	A	200	ALA	0	-0.022	-0.001	56.414	0.002	0.002	0.000	0.000	0.000	0.000
182	A	201	LEU	0	0.015	-0.008	57.022	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	THR	0	-0.072	-0.054	52.783	0.001	0.001	0.000	0.000	0.000	0.000
184	A	203	ARG	1	0.858	0.922	52.534	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	204	ALA	0	-0.042	-0.012	52.276	0.001	0.001	0.000	0.000	0.000	0.000
186	A	205	ARG	1	0.808	0.913	52.138	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	206	GLY	0	0.020	0.025	48.734	0.001	0.001	0.000	0.000	0.000	0.000
188	A	207	TYR	0	0.037	0.008	47.820	0.004	0.004	0.000	0.000	0.000	0.000
189	A	208	SER	0	-0.041	-0.033	49.740	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	209	ILE	0	0.027	-0.004	51.933	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	ASP	-1	-0.793	-0.893	54.616	0.056	0.056	0.000	0.000	0.000	0.000
192	A	211	ASP	-1	-0.755	-0.852	56.602	0.044	0.044	0.000	0.000	0.000	0.000
193	A	212	GLY	0	0.053	0.036	58.475	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	213	GLN	0	-0.015	0.013	59.371	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	214	ILE	0	0.036	0.030	56.213	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	ARG	1	0.876	0.910	56.615	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	216	GLU	-1	-0.760	-0.849	60.417	0.040	0.040	0.000	0.000	0.000	0.000
198	A	217	GLY	0	-0.020	-0.009	61.520	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	MET	0	-0.056	-0.016	55.550	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.021	-0.008	54.676	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	220	CYS	0	-0.061	-0.021	52.124	0.003	0.003	0.000	0.000	0.000	0.000
202	A	221	ILE	0	0.037	0.019	49.114	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	222	GLY	0	0.011	-0.002	47.824	0.003	0.003	0.000	0.000	0.000	0.000
204	A	223	ALA	0	0.020	0.016	44.325	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	224	ALA	0	0.011	0.001	45.057	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.029	-0.020	38.914	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.762	0.839	39.982	-0.088	-0.088	0.000	0.000	0.000	0.000
208	A	227	ASP	-1	-0.734	-0.810	37.744	0.123	0.123	0.000	0.000	0.000	0.000
209	A	228	TYR	0	0.016	-0.011	35.697	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	229	SER	0	-0.087	-0.059	37.463	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	230	GLY	0	-0.009	-0.003	40.697	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	231	ALA	0	0.010	0.010	42.230	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	232	ALA	0	-0.004	-0.006	43.257	0.005	0.005	0.000	0.000	0.000	0.000
214	A	233	SER	0	-0.033	-0.042	41.561	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.033	-0.020	42.116	0.000	0.000	0.000	0.000	0.000	0.000
216	A	235	GLY	0	0.008	0.014	44.225	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	236	ILE	0	-0.009	0.001	40.710	0.002	0.002	0.000	0.000	0.000	0.000
218	A	237	ALA	0	-0.008	-0.021	44.676	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	238	ILE	0	0.044	0.044	43.909	0.003	0.003	0.000	0.000	0.000	0.000
220	A	239	SER	0	-0.034	-0.045	47.504	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	240	LEU	0	-0.021	-0.015	50.265	0.001	0.001	0.000	0.000	0.000	0.000
222	A	241	ILE	0	-0.004	0.003	52.905	0.000	0.000	0.000	0.000	0.000	0.000
223	A	242	ARG	1	0.815	0.881	56.260	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	243	SER	0	0.011	0.007	58.540	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	244	GLU	-1	-0.883	-0.942	54.849	0.043	0.043	0.000	0.000	0.000	0.000
226	A	245	ALA	0	-0.039	-0.029	54.464	0.002	0.002	0.000	0.000	0.000	0.000
227	A	246	SER	0	0.005	-0.015	55.232	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	ASP	-1	-0.901	-0.961	55.390	0.037	0.037	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.795	-0.879	52.738	0.041	0.041	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.865	0.942	50.235	-0.048	-0.048	0.000	0.000	0.000	0.000
231	A	250	ILE	0	-0.030	-0.019	50.635	0.004	0.004	0.000	0.000	0.000	0.000
232	A	251	ALA	0	-0.015	0.000	51.049	0.003	0.003	0.000	0.000	0.000	0.000
233	A	252	TYR	0	-0.010	-0.009	43.410	0.001	0.001	0.000	0.000	0.000	0.000
234	A	253	LEU	0	0.002	-0.006	46.148	0.003	0.003	0.000	0.000	0.000	0.000
235	A	254	GLY	0	0.013	0.000	46.466	0.004	0.004	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.833	-0.873	44.289	0.064	0.064	0.000	0.000	0.000	0.000
237	A	256	GLU	-1	-0.768	-0.870	39.568	0.090	0.090	0.000	0.000	0.000	0.000
238	A	257	LEU	0	-0.016	-0.002	41.562	0.006	0.006	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.792	0.863	42.431	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	259	THR	0	-0.020	-0.005	38.485	0.005	0.005	0.000	0.000	0.000	0.000
241	A	260	THR	0	-0.035	-0.025	37.571	0.010	0.010	0.000	0.000	0.000	0.000
242	A	261	ALA	0	-0.001	-0.005	37.699	0.008	0.008	0.000	0.000	0.000	0.000
243	A	262	ASN	0	-0.041	-0.003	36.233	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	ALA	0	0.050	0.023	33.597	0.007	0.007	0.000	0.000	0.000	0.000
245	A	264	LEU	0	-0.066	-0.037	33.604	0.012	0.012	0.000	0.000	0.000	0.000
246	A	265	SER	0	0.030	-0.001	35.258	0.005	0.005	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.904	-0.940	32.121	0.129	0.129	0.000	0.000	0.000	0.000
248	A	267	LYS	1	0.783	0.879	29.424	-0.162	-0.162	0.000	0.000	0.000	0.000
249	A	268	LEU	0	-0.029	-0.014	31.429	0.012	0.012	0.000	0.000	0.000	0.000
250	A	269	GLY	0	-0.017	-0.009	32.413	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	270	TYR	0	-0.058	-0.017	33.388	-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:20:SER)