FMO DATABASE

FMODB ID: LZ3Y9

Calculation Name: 3DZ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DZ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N4Z3

Base Structure: X-ray

Registration Date: 2023-09-19

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4323587.323055
FMO2-HF: Nuclear repulsion	4207678.136717
FMO2-HF: Total energy	-115909.186337
FMO2-MP2: Total energy	-116243.359314

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.
-2.917	0.414	0.348	-1.64	-2.04	-0.011

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 : 0.010 / 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	2	LYS	1	0.917	0.947	3.856	0.560	1.646	-0.010	-0.433	-0.643	0.002
4	A	3	LEU	0	-0.021	-0.005	6.365	0.485	0.485	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.022	-0.041	9.159	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	5	PRO	0	-0.022	-0.026	12.253	0.013	0.013	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.882	-0.919	14.652	0.265	0.265	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.019	0.016	12.267	0.023	0.023	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.033	-0.018	13.938	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.023	0.020	15.583	0.023	0.023	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.008	-0.016	16.193	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.003	0.014	10.737	0.042	0.042	0.000	0.000	0.000	0.000
13	A	12	ALA	0	0.027	0.011	14.954	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.058	-0.046	15.533	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.016	0.016	15.700	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	15	PRO	0	-0.051	-0.017	17.695	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	16	THR	0	0.012	-0.023	19.644	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	17	PRO	0	-0.021	0.000	19.333	0.011	0.011	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.004	-0.001	22.451	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	19	HIS	0	-0.006	0.002	25.505	0.008	0.008	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.835	-0.901	28.326	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.854	-0.906	30.253	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.003	0.005	29.129	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.853	0.923	26.531	0.080	0.080	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.057	0.016	19.901	0.010	0.010	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.769	-0.835	22.736	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.754	-0.895	18.073	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.048	-0.013	18.224	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.017	-0.047	19.780	0.013	0.013	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.017	0.013	14.577	0.018	0.018	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.783	-0.849	14.859	-0.249	-0.249	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.821	0.903	15.884	0.081	0.081	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.009	-0.003	17.151	0.020	0.020	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.026	-0.026	10.919	0.035	0.035	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.813	-0.876	13.567	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.022	0.017	15.258	0.035	0.035	0.000	0.000	0.000	0.000
37	A	36	TYR	0	0.026	-0.019	14.084	0.010	0.010	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.041	0.010	12.066	0.047	0.047	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.988	-0.986	13.801	0.071	0.071	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.054	-0.032	17.344	0.009	0.009	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.031	-0.003	15.675	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	CYS	0	-0.091	-0.037	14.095	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.837	-0.914	11.434	0.562	0.562	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.022	-0.009	10.101	0.275	0.275	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.045	-0.016	10.762	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.010	-0.028	11.610	0.030	0.030	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.026	0.016	12.471	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.000	0.004	15.110	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.059	0.023	17.724	0.024	0.024	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.005	-0.017	20.219	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.027	0.007	21.711	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.043	0.038	19.890	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.758	-0.865	20.855	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.069	0.042	20.197	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	PRO	0	-0.057	-0.039	22.180	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.766	0.890	25.253	0.062	0.062	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.017	0.008	20.525	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.826	-0.905	23.708	-0.161	-0.161	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.005	-0.017	21.251	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.029	0.017	19.600	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.775	-0.854	19.325	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.004	0.001	18.474	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.813	-0.898	15.255	-0.313	-0.313	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.007	0.015	14.427	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.013	0.002	15.117	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.010	-0.004	12.040	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.020	-0.026	10.630	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.750	0.841	10.562	0.172	0.172	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.034	0.003	11.287	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.035	-0.007	5.669	0.065	0.065	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.842	0.909	6.384	1.371	1.371	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.752	0.854	8.223	0.138	0.138	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.019	0.007	7.511	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.903	0.935	4.706	0.964	1.016	-0.001	-0.002	-0.049	0.000
75	A	74	SER	0	-0.030	-0.004	5.083	-0.150	-0.108	-0.001	-0.002	-0.039	0.000
76	A	75	MET	0	-0.038	0.012	6.449	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.018	-0.018	6.066	0.168	0.168	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.001	0.012	6.500	-0.541	-0.541	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.000	0.002	7.794	-0.138	-0.138	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.028	0.006	10.063	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.009	-0.001	12.690	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.007	-0.016	14.584	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.022	0.004	17.442	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.001	0.013	20.965	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	PRO	0	-0.021	-0.023	23.176	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.032	0.017	25.045	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.038	0.014	22.753	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.014	0.014	21.557	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.003	-0.003	21.019	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	89	MET	0	0.014	0.020	18.325	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.911	0.948	17.017	0.193	0.193	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.839	0.900	16.136	0.213	0.213	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.039	0.022	14.796	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.000	0.016	12.876	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.758	0.841	11.277	0.362	0.362	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.038	0.033	10.741	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.002	-0.024	9.596	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	97	MET	0	-0.047	-0.008	6.136	-0.112	-0.112	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.911	-0.954	5.962	-1.387	-1.387	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.069	-0.028	7.453	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.026	-0.016	3.593	-0.366	-0.181	0.008	-0.056	-0.137	0.000
102	A	101	ALA	0	-0.030	-0.017	2.828	-2.170	-0.288	0.353	-1.133	-1.103	-0.013
103	A	102	ALA	0	0.009	0.017	4.595	-0.693	-0.609	-0.001	-0.014	-0.069	0.000
104	A	103	GLY	0	0.043	0.002	5.734	-0.198	-0.198	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.030	-0.005	9.133	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.011	-0.004	12.461	0.061	0.061	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.007	-0.005	15.943	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.004	0.013	19.229	0.018	0.018	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.004	0.005	22.829	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.019	0.010	26.067	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.040	-0.002	28.486	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.039	-0.014	31.526	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.050	-0.007	28.669	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	ARG	1	0.961	0.960	32.910	0.018	0.018	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.029	0.019	34.938	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.817	-0.928	32.796	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.932	-0.951	32.036	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	117	GLN	0	0.032	0.022	32.331	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	118	ILE	0	0.010	0.003	28.177	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.022	-0.025	27.644	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.051	-0.026	27.291	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.037	0.016	23.770	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	122	PHE	0	0.021	-0.017	21.844	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.886	0.938	22.617	0.025	0.025	0.000	0.000	0.000	0.000
125	A	124	GLN	0	0.025	0.013	23.637	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.012	-0.009	20.680	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.050	-0.033	18.714	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.906	-0.941	19.126	-0.117	-0.117	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.062	-0.023	20.795	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	129	ILE	0	-0.033	-0.014	14.838	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.006	0.026	15.777	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.812	-0.919	15.463	-0.158	-0.158	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.810	-0.856	12.132	-0.411	-0.411	0.000	0.000	0.000	0.000
134	A	133	VAL	0	-0.007	-0.006	10.919	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	134	PRO	0	-0.014	-0.007	8.546	0.071	0.071	0.000	0.000	0.000	0.000
136	A	135	TRP	0	-0.015	-0.010	11.532	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.012	0.009	13.749	0.039	0.039	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.017	0.010	16.288	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.036	-0.041	20.023	0.009	0.009	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.779	-0.895	21.696	0.004	0.004	0.000	0.000	0.000	0.000
141	A	140	TYR	0	0.022	-0.002	25.335	0.007	0.007	0.000	0.000	0.000	0.000
142	A	141	PRO	0	0.057	0.024	27.326	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.056	-0.019	30.937	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.036	-0.018	28.216	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.002	0.013	25.294	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.022	-0.001	29.894	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	VAL	0	-0.063	-0.026	29.661	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.006	-0.001	30.969	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	MET	0	0.002	0.025	24.636	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	THR	0	0.052	0.027	30.287	0.006	0.006	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.059	0.011	29.792	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.940	0.973	29.721	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.027	0.026	28.578	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	ILE	0	0.009	0.008	24.607	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.908	0.948	25.401	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	155	GLN	0	-0.072	-0.035	26.401	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.005	-0.001	22.474	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	157	VAL	0	0.006	0.011	20.939	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.044	-0.013	22.311	0.002	0.002	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.807	-0.887	25.011	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	160	SER	0	-0.054	-0.036	20.011	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.007	0.009	18.084	0.014	0.014	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.001	-0.014	13.717	0.023	0.023	0.000	0.000	0.000	0.000
164	A	163	CYS	0	-0.049	0.010	14.825	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.031	0.006	12.358	0.016	0.016	0.000	0.000	0.000	0.000
166	A	165	MET	0	0.001	0.004	14.013	0.023	0.023	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.015	-0.002	17.277	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.847	0.913	18.915	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	168	HIS	0	0.005	-0.007	20.571	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.775	-0.883	23.497	0.029	0.029	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.784	-0.876	26.419	0.012	0.012	0.000	0.000	0.000	0.000
172	A	171	TRP	0	-0.078	-0.033	29.732	0.004	0.004	0.000	0.000	0.000	0.000
173	A	172	PRO	0	0.015	-0.001	33.094	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.068	0.028	30.845	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.007	-0.006	31.040	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.762	-0.854	32.235	0.044	0.044	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.705	0.851	28.159	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.028	0.019	26.755	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	THR	0	0.019	0.011	28.873	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	THR	0	-0.055	-0.041	31.623	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.021	-0.002	25.639	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.796	0.861	22.017	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.014	-0.002	28.820	0.003	0.003	0.000	0.000	0.000	0.000
184	A	183	PHE	0	0.007	-0.018	29.192	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	GLN	0	-0.049	-0.002	22.792	0.004	0.004	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.873	0.946	28.062	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.823	-0.880	31.236	0.042	0.042	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.019	0.021	29.614	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.122	-0.083	29.436	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.051	-0.036	24.211	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.866	0.928	18.620	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.023	0.004	19.552	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.022	-0.013	19.003	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	193	SER	0	0.057	0.033	16.713	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	194	ILE	0	-0.046	-0.036	18.681	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.009	0.015	15.588	0.006	0.006	0.000	0.000	0.000	0.000
197	A	196	CYS	0	-0.064	-0.033	20.203	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.065	0.022	22.512	0.010	0.010	0.000	0.000	0.000	0.000
199	A	198	ASN	0	0.009	-0.010	23.870	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	199	GLY	0	-0.001	0.001	26.236	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	GLY	0	-0.015	-0.011	26.249	0.003	0.003	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.054	-0.028	26.852	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	PHE	0	0.013	0.004	29.613	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.063	0.040	23.940	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.808	-0.913	27.827	0.065	0.065	0.000	0.000	0.000	0.000
206	A	205	PHE	0	-0.021	-0.016	30.292	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.826	-0.928	27.126	0.065	0.065	0.000	0.000	0.000	0.000
208	A	207	MET	0	-0.006	0.005	23.311	0.009	0.009	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.782	-0.835	27.169	0.068	0.068	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.713	0.816	29.948	-0.052	-0.052	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.008	0.010	27.228	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.003	0.006	23.517	0.007	0.007	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.807	-0.886	18.985	0.178	0.178	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.043	-0.001	19.393	0.026	0.026	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.010	0.008	19.687	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	215	MET	0	-0.028	0.019	15.232	0.011	0.011	0.000	0.000	0.000	0.000
217	A	216	THR	0	0.034	0.003	19.067	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.024	0.025	19.932	0.009	0.009	0.000	0.000	0.000	0.000
219	A	218	TYR	0	-0.039	-0.032	21.935	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	219	CYS	0	-0.078	-0.048	23.512	0.007	0.007	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.003	-0.002	24.727	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	221	PRO	0	0.006	0.015	19.675	0.006	0.006	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.680	-0.830	21.343	0.087	0.087	0.000	0.000	0.000	0.000
224	A	223	MET	0	0.012	0.009	22.215	0.004	0.004	0.000	0.000	0.000	0.000
225	A	224	LEU	0	0.016	0.003	23.117	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	VAL	0	-0.001	0.001	18.780	0.008	0.008	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.803	-0.888	21.618	0.130	0.130	0.000	0.000	0.000	0.000
228	A	227	VAL	0	-0.007	0.000	24.808	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.011	0.007	20.748	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.826	0.907	20.813	-0.158	-0.158	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.007	-0.006	24.036	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	SER	0	-0.027	-0.030	26.156	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.843	0.922	20.075	-0.206	-0.206	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.033	0.000	25.727	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.024	0.010	27.992	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	235	GLN	0	-0.051	-0.014	30.534	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.843	0.875	32.421	-0.062	-0.062	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.858	-0.931	33.779	0.056	0.056	0.000	0.000	0.000	0.000
239	A	238	LEU	0	-0.013	0.001	32.651	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	239	ALA	0	0.006	0.007	29.853	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	HIS	1	0.805	0.887	31.238	-0.062	-0.062	0.000	0.000	0.000	0.000
242	A	241	ASN	0	-0.014	-0.014	33.916	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.013	0.000	28.149	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	243	PHE	0	0.002	-0.003	28.933	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.872	-0.952	31.538	0.041	0.041	0.000	0.000	0.000	0.000
246	A	245	ALA	0	-0.048	-0.023	33.821	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	246	HIS	0	0.063	0.030	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.012	0.021	32.512	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	248	PRO	0	0.013	-0.004	33.935	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.037	0.029	31.186	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	250	ILE	0	0.027	0.024	29.114	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	251	ARG	1	0.867	0.914	31.375	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	252	TYR	0	-0.108	-0.071	34.292	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	253	GLU	-1	-0.724	-0.855	27.404	0.020	0.020	0.000	0.000	0.000	0.000
255	A	254	HIS	0	-0.048	-0.013	29.251	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	255	GLN	0	-0.047	-0.010	31.783	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	256	GLN	0	0.047	0.009	30.590	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	257	GLY	0	-0.006	0.012	31.765	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.032	-0.004	31.728	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.060	0.036	30.450	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.045	-0.021	25.365	0.003	0.003	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.023	-0.034	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	VAL	0	0.005	0.008	30.719	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.832	0.919	24.749	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	264	LYS	1	0.813	0.894	24.405	0.059	0.059	0.000	0.000	0.000	0.000
266	A	265	TYR	0	-0.055	-0.046	27.415	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	266	VAL	0	0.038	0.005	28.330	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.031	0.007	22.600	0.001	0.001	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.850	0.931	26.048	0.034	0.034	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.762	0.874	28.141	0.002	0.002	0.000	0.000	0.000	0.000
271	A	270	ARG	1	0.756	0.854	24.580	-0.041	-0.041	0.000	0.000	0.000	0.000
272	A	271	GLY	0	0.009	0.013	26.324	0.002	0.002	0.000	0.000	0.000	0.000
273	A	272	LEU	0	0.007	0.000	21.062	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	273	LEU	0	-0.052	-0.010	22.221	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.011	-0.041	24.633	0.005	0.005	0.000	0.000	0.000	0.000
276	A	275	SER	0	-0.080	-0.081	26.769	0.007	0.007	0.000	0.000	0.000	0.000
277	A	276	SER	0	0.033	0.023	26.968	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	277	ALA	0	-0.026	0.004	28.856	0.003	0.003	0.000	0.000	0.000	0.000
279	A	278	GLN	0	0.002	0.001	27.687	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.714	0.820	25.858	0.112	0.112	0.000	0.000	0.000	0.000
281	A	280	LYS	1	0.939	0.975	29.894	0.059	0.059	0.000	0.000	0.000	0.000
282	A	281	PRO	0	0.030	0.013	31.764	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.050	-0.001	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.020	0.000	33.336	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	284	SER	0	0.014	0.018	34.233	0.002	0.002	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.025	0.022	33.958	0.001	0.001	0.000	0.000	0.000	0.000
287	A	286	THR	0	0.023	0.000	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.820	-0.910	40.114	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	288	THR	0	0.018	0.016	41.892	0.001	0.001	0.000	0.000	0.000	0.000
290	A	289	ALA	0	0.067	0.040	38.264	0.002	0.002	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.759	0.873	36.792	0.016	0.016	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.910	-0.948	38.265	0.004	0.004	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.798	-0.888	39.798	0.002	0.002	0.000	0.000	0.000	0.000
294	A	293	VAL	0	-0.017	-0.009	33.513	0.003	0.003	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.769	-0.857	36.104	0.002	0.002	0.000	0.000	0.000	0.000
296	A	295	TYR	0	0.036	0.034	37.633	0.004	0.004	0.000	0.000	0.000	0.000
297	A	296	LEU	0	-0.030	-0.015	36.040	0.003	0.003	0.000	0.000	0.000	0.000
298	A	297	LEU	0	0.000	-0.005	31.575	0.003	0.003	0.000	0.000	0.000	0.000
299	A	298	SER	0	-0.093	-0.056	35.318	0.003	0.003	0.000	0.000	0.000	0.000
300	A	299	ARG	1	0.877	0.938	38.134	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.079	-0.012	31.399	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:-2:SER)