FMO DATABASE

FMODB ID: 72ZMK

Calculation Name: 4OZW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OZW

Chain ID: A

ChEMBL ID:

UniProt ID: Q06749

Base Structure: X-ray

Registration Date: 2023-06-26

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5441892.10536
FMO2-HF: Nuclear repulsion	5308978.720375
FMO2-HF: Total energy	-132913.384985
FMO2-MP2: Total energy	-133298.541014

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:28:ALA)

Summations of interaction energy for fragment #1(A:28:ALA)

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.
2.191	4.595	0.022	-1.226	-1.198	0.004

Interaction energy analysis for fragmet #1(A:28:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.013

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	30	LEU	0	-0.049	-0.016	3.560	-1.129	0.706	0.012	-1.006	-0.840	0.004
4	A	31	VAL	0	-0.025	-0.009	5.491	0.479	0.479	0.000	0.000	0.000	0.000
5	A	32	PRO	0	-0.018	0.003	7.898	0.053	0.053	0.000	0.000	0.000	0.000
6	A	33	PRO	0	0.028	0.006	11.061	0.044	0.044	0.000	0.000	0.000	0.000
7	A	34	PRO	0	0.048	0.009	12.674	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	35	GLY	0	0.045	0.039	14.297	0.009	0.009	0.000	0.000	0.000	0.000
9	A	36	TYR	0	-0.026	-0.040	14.717	0.008	0.008	0.000	0.000	0.000	0.000
10	A	37	TYR	0	0.033	0.018	9.038	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	38	ALA	0	-0.017	0.012	15.960	0.033	0.033	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.021	0.025	19.706	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.043	-0.028	22.191	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	41	GLY	0	-0.009	0.006	24.812	0.011	0.011	0.000	0.000	0.000	0.000
15	A	42	GLU	-1	-0.881	-0.953	27.953	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	43	ARG	1	0.853	0.934	31.583	0.096	0.096	0.000	0.000	0.000	0.000
17	A	44	LYS	1	1.001	1.014	33.559	0.052	0.052	0.000	0.000	0.000	0.000
18	A	45	GLY	0	0.023	0.000	37.095	0.000	0.000	0.000	0.000	0.000	0.000
19	A	46	SER	0	-0.007	-0.004	38.090	0.002	0.002	0.000	0.000	0.000	0.000
20	A	47	ALA	0	0.016	0.001	37.784	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	48	GLY	0	-0.004	0.018	37.392	0.003	0.003	0.000	0.000	0.000	0.000
22	A	49	SER	0	0.037	0.015	37.890	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	50	CYS	0	-0.050	-0.011	30.463	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	51	PRO	0	-0.014	0.003	35.987	0.004	0.004	0.000	0.000	0.000	0.000
25	A	52	ALA	0	0.046	0.014	36.976	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	53	VAL	0	-0.034	-0.006	33.241	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	54	PRO	0	0.007	0.003	34.693	0.005	0.005	0.000	0.000	0.000	0.000
28	A	55	PRO	0	0.044	0.017	35.990	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	56	PRO	0	0.008	0.000	33.291	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	57	TYR	0	-0.001	-0.015	34.052	0.006	0.006	0.000	0.000	0.000	0.000
31	A	58	THR	0	0.011	0.000	33.531	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	59	GLY	0	0.010	0.025	35.144	0.002	0.002	0.000	0.000	0.000	0.000
33	A	60	SER	0	0.010	-0.023	35.788	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.064	-0.007	31.223	0.002	0.002	0.000	0.000	0.000	0.000
35	A	62	VAL	0	-0.024	-0.003	35.423	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	63	PHE	0	-0.010	0.015	34.752	0.005	0.005	0.000	0.000	0.000	0.000
37	A	64	THR	0	0.045	0.017	39.431	0.000	0.000	0.000	0.000	0.000	0.000
38	A	65	SER	0	0.016	0.007	39.971	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	66	LYS	1	0.871	0.922	37.567	0.101	0.101	0.000	0.000	0.000	0.000
40	A	67	TYR	0	0.007	0.007	37.818	0.003	0.003	0.000	0.000	0.000	0.000
41	A	68	GLU	-1	-0.847	-0.917	42.605	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	69	GLY	0	0.035	0.018	44.789	0.002	0.002	0.000	0.000	0.000	0.000
43	A	70	SER	0	-0.042	-0.007	43.686	0.002	0.002	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.733	-0.841	45.734	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	72	SER	0	-0.006	-0.021	42.742	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	73	ALA	0	0.065	0.062	41.156	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	74	ARG	1	0.801	0.881	35.935	0.103	0.103	0.000	0.000	0.000	0.000
48	A	75	ALA	0	0.065	0.041	39.850	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	76	THR	0	0.025	0.015	42.030	0.002	0.002	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.046	-0.025	42.303	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	78	ASN	0	0.029	0.011	44.986	0.004	0.004	0.000	0.000	0.000	0.000
52	A	79	VAL	0	0.079	0.024	45.990	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.858	0.921	46.979	0.067	0.067	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.009	0.018	45.061	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	82	GLU	-1	-0.726	-0.852	40.349	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	83	LYS	1	0.964	0.985	42.947	0.063	0.063	0.000	0.000	0.000	0.000
57	A	84	THR	0	-0.020	-0.008	44.892	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.010	-0.001	35.849	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	86	ARG	1	0.833	0.887	37.813	0.100	0.100	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.030	-0.019	40.877	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	88	GLN	0	0.040	0.018	40.398	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	89	ILE	0	-0.011	0.006	35.521	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	90	LYS	1	0.821	0.922	36.863	0.102	0.102	0.000	0.000	0.000	0.000
64	A	91	ASP	-1	-0.792	-0.903	37.291	-0.116	-0.116	0.000	0.000	0.000	0.000
65	A	92	ILE	0	0.013	0.004	31.790	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.054	-0.036	32.876	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	94	ASP	-1	-0.833	-0.912	34.017	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	95	MET	0	-0.002	0.023	28.788	0.001	0.001	0.000	0.000	0.000	0.000
69	A	96	GLU	-1	-0.711	-0.802	28.887	-0.195	-0.195	0.000	0.000	0.000	0.000
70	A	97	ARG	1	0.854	0.931	29.788	0.140	0.140	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.043	0.019	32.082	0.003	0.003	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.056	0.027	28.007	0.001	0.001	0.000	0.000	0.000	0.000
73	A	100	THR	0	0.009	-0.014	25.996	0.002	0.002	0.000	0.000	0.000	0.000
74	A	101	LYS	1	0.839	0.937	27.984	0.110	0.110	0.000	0.000	0.000	0.000
75	A	102	LEU	0	0.021	0.017	30.134	0.005	0.005	0.000	0.000	0.000	0.000
76	A	103	VAL	0	0.038	0.016	23.560	0.005	0.005	0.000	0.000	0.000	0.000
77	A	104	THR	0	-0.063	-0.036	26.537	0.001	0.001	0.000	0.000	0.000	0.000
78	A	105	GLN	0	-0.090	-0.058	28.047	0.011	0.011	0.000	0.000	0.000	0.000
79	A	106	TYR	0	0.047	0.016	24.577	0.002	0.002	0.000	0.000	0.000	0.000
80	A	107	MET	0	-0.013	0.001	21.741	0.004	0.004	0.000	0.000	0.000	0.000
81	A	108	ARG	1	0.772	0.870	26.114	0.130	0.130	0.000	0.000	0.000	0.000
82	A	109	SER	0	-0.039	-0.041	29.199	0.009	0.009	0.000	0.000	0.000	0.000
83	A	110	GLY	0	0.127	0.081	29.000	0.006	0.006	0.000	0.000	0.000	0.000
84	A	111	ARG	1	0.829	0.903	30.055	0.084	0.084	0.000	0.000	0.000	0.000
85	A	112	ASP	-1	-0.829	-0.925	29.054	-0.138	-0.138	0.000	0.000	0.000	0.000
86	A	113	GLY	0	0.027	0.020	31.032	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	114	ASP	-1	-0.830	-0.917	30.770	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	115	LEU	0	-0.034	0.000	24.568	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	116	ALA	0	0.029	0.012	28.309	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.022	0.004	27.282	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	119	LEU	0	0.027	0.012	23.676	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	120	ASN	0	0.008	0.013	27.446	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	121	TRP	0	-0.039	-0.037	30.353	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	122	MET	0	-0.047	-0.024	24.163	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	123	SER	0	0.021	-0.011	26.771	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	124	ALA	0	-0.012	0.003	27.810	0.003	0.003	0.000	0.000	0.000	0.000
97	A	125	TRP	0	-0.017	-0.027	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	126	ALA	0	-0.027	0.001	25.753	0.001	0.001	0.000	0.000	0.000	0.000
99	A	127	ARG	1	0.960	0.983	27.554	0.175	0.175	0.000	0.000	0.000	0.000
100	A	128	ALA	0	-0.038	-0.009	29.988	0.007	0.007	0.000	0.000	0.000	0.000
101	A	129	GLY	0	0.014	0.013	28.814	0.005	0.005	0.000	0.000	0.000	0.000
102	A	130	ALA	0	-0.006	-0.002	29.893	0.002	0.002	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.019	-0.031	28.232	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	132	GLN	0	0.064	0.024	26.722	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	133	SER	0	0.011	0.032	29.048	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	134	ASP	-1	-0.860	-0.936	29.927	-0.185	-0.185	0.000	0.000	0.000	0.000
107	A	135	ASP	-1	-0.869	-0.889	32.107	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	136	PHE	0	-0.002	-0.016	29.948	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	137	ASN	0	0.021	-0.001	34.578	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	138	HIS	0	0.039	0.013	32.421	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	139	THR	0	-0.002	0.005	32.830	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.052	0.021	33.490	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	141	LYS	1	0.924	0.957	29.305	0.161	0.161	0.000	0.000	0.000	0.000
114	A	142	SER	0	-0.081	-0.053	28.609	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	143	MET	0	-0.021	-0.005	29.037	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.748	0.849	25.931	0.203	0.203	0.000	0.000	0.000	0.000
117	A	145	LYS	1	0.841	0.937	24.273	0.187	0.187	0.000	0.000	0.000	0.000
118	A	146	TRP	0	-0.021	-0.015	24.532	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	147	ALA	0	0.010	0.011	26.044	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	148	LEU	0	0.031	0.026	20.632	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	149	GLY	0	0.050	0.043	21.517	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	150	SER	0	-0.075	-0.067	22.270	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	151	LEU	0	-0.041	-0.018	24.127	0.001	0.001	0.000	0.000	0.000	0.000
124	A	152	SER	0	0.018	0.000	18.637	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	153	GLY	0	0.072	0.042	19.033	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	154	ALA	0	-0.040	-0.030	20.027	0.009	0.009	0.000	0.000	0.000	0.000
127	A	155	TYR	0	-0.028	-0.041	17.531	0.028	0.028	0.000	0.000	0.000	0.000
128	A	156	MET	0	-0.003	0.027	14.302	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	157	ARG	1	0.858	0.907	16.511	0.195	0.195	0.000	0.000	0.000	0.000
130	A	158	LEU	0	-0.008	-0.009	19.068	0.023	0.023	0.000	0.000	0.000	0.000
131	A	159	LYS	1	0.784	0.881	12.934	0.694	0.694	0.000	0.000	0.000	0.000
132	A	160	PHE	0	0.021	-0.010	9.542	0.014	0.014	0.000	0.000	0.000	0.000
133	A	161	SER	0	-0.033	-0.002	14.645	0.038	0.038	0.000	0.000	0.000	0.000
134	A	162	SER	0	0.006	-0.023	17.442	0.001	0.001	0.000	0.000	0.000	0.000
135	A	163	SER	0	-0.020	0.000	18.253	0.015	0.015	0.000	0.000	0.000	0.000
136	A	164	ARG	1	0.893	0.958	15.816	0.318	0.318	0.000	0.000	0.000	0.000
137	A	165	PRO	0	0.074	0.046	19.772	0.005	0.005	0.000	0.000	0.000	0.000
138	A	166	LEU	0	-0.022	-0.012	18.186	0.011	0.011	0.000	0.000	0.000	0.000
139	A	167	ALA	0	-0.017	0.009	21.041	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	168	ALA	0	-0.007	-0.003	22.004	0.004	0.004	0.000	0.000	0.000	0.000
141	A	169	HIS	1	0.841	0.917	24.026	0.176	0.176	0.000	0.000	0.000	0.000
142	A	170	ALA	0	0.056	0.044	21.442	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	171	GLU	-1	-0.916	-0.953	22.006	-0.190	-0.190	0.000	0.000	0.000	0.000
144	A	172	GLN	0	0.018	-0.009	24.130	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	173	SER	0	-0.004	-0.024	19.843	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	174	ARG	1	0.823	0.902	16.071	0.437	0.437	0.000	0.000	0.000	0.000
147	A	175	GLU	-1	-0.819	-0.909	20.662	-0.256	-0.256	0.000	0.000	0.000	0.000
148	A	176	ILE	0	-0.031	-0.017	21.320	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	177	GLU	-1	-0.776	-0.841	15.822	-0.578	-0.578	0.000	0.000	0.000	0.000
150	A	178	ASP	-1	-0.797	-0.890	18.635	-0.456	-0.456	0.000	0.000	0.000	0.000
151	A	179	TRP	0	-0.078	-0.030	20.179	0.001	0.001	0.000	0.000	0.000	0.000
152	A	180	PHE	0	0.021	-0.007	19.129	0.010	0.010	0.000	0.000	0.000	0.000
153	A	181	ALA	0	0.049	0.028	17.048	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	182	ARG	1	0.757	0.881	18.519	0.271	0.271	0.000	0.000	0.000	0.000
155	A	183	LEU	0	-0.007	-0.002	21.911	0.012	0.012	0.000	0.000	0.000	0.000
156	A	184	GLY	0	0.012	-0.001	18.994	0.017	0.017	0.000	0.000	0.000	0.000
157	A	185	THR	0	0.002	-0.019	18.851	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	186	GLN	0	0.022	0.027	19.977	0.016	0.016	0.000	0.000	0.000	0.000
159	A	187	VAL	0	-0.010	-0.009	21.638	0.022	0.022	0.000	0.000	0.000	0.000
160	A	188	VAL	0	0.043	0.024	17.737	0.018	0.018	0.000	0.000	0.000	0.000
161	A	189	ARG	1	0.893	0.944	21.074	0.269	0.269	0.000	0.000	0.000	0.000
162	A	190	ASP	-1	-0.807	-0.851	24.291	-0.202	-0.202	0.000	0.000	0.000	0.000
163	A	191	TRP	0	-0.045	-0.041	24.094	0.035	0.035	0.000	0.000	0.000	0.000
164	A	192	SER	0	0.057	0.021	22.093	0.003	0.003	0.000	0.000	0.000	0.000
165	A	193	GLY	0	0.000	0.003	24.237	0.012	0.012	0.000	0.000	0.000	0.000
166	A	194	LEU	0	-0.055	-0.012	26.800	0.018	0.018	0.000	0.000	0.000	0.000
167	A	195	PRO	0	0.040	0.023	28.035	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	196	LEU	0	0.129	0.049	27.149	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.926	0.968	30.269	0.071	0.071	0.000	0.000	0.000	0.000
170	A	198	LYS	1	0.901	0.930	31.809	0.107	0.107	0.000	0.000	0.000	0.000
171	A	199	ILE	0	0.034	0.059	25.200	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	200	ASN	0	-0.008	-0.018	28.633	0.004	0.004	0.000	0.000	0.000	0.000
173	A	201	ASN	0	0.034	0.001	27.349	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	202	ALA	0	-0.052	-0.012	26.957	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	203	SER	0	0.054	0.034	24.724	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	204	TYR	0	0.057	0.008	22.725	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	205	TRP	0	-0.009	-0.029	22.101	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	206	ALA	0	-0.047	-0.008	22.997	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	207	ALA	0	0.055	0.021	18.774	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	208	TRP	0	-0.017	-0.006	16.784	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	209	SER	0	-0.005	-0.028	18.104	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	210	VAL	0	-0.034	0.003	16.050	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	211	MET	0	0.015	0.027	11.841	-0.124	-0.124	0.000	0.000	0.000	0.000
184	A	212	SER	0	-0.025	-0.030	13.649	-0.105	-0.105	0.000	0.000	0.000	0.000
185	A	213	THR	0	0.001	-0.031	15.148	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	214	ALA	0	-0.035	0.007	11.403	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	215	VAL	0	0.010	0.003	9.696	-0.152	-0.152	0.000	0.000	0.000	0.000
188	A	216	VAL	0	-0.036	-0.021	11.297	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.069	-0.070	13.224	0.027	0.027	0.000	0.000	0.000	0.000
190	A	218	ASN	0	-0.021	-0.011	6.311	-0.405	-0.405	0.000	0.000	0.000	0.000
191	A	219	ARG	1	0.817	0.886	8.720	0.464	0.464	0.000	0.000	0.000	0.000
192	A	220	ARG	1	0.963	0.966	3.328	4.276	4.834	0.011	-0.219	-0.349	0.000
193	A	221	ASP	-1	-0.751	-0.839	8.505	-0.655	-0.655	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.038	-0.018	11.766	0.133	0.133	0.000	0.000	0.000	0.000
195	A	223	PHE	0	0.002	-0.006	8.663	0.047	0.047	0.000	0.000	0.000	0.000
196	A	224	ASP	-1	-0.873	-0.941	9.125	-1.002	-1.002	0.000	0.000	0.000	0.000
197	A	225	TRP	0	-0.017	-0.005	11.777	0.126	0.126	0.000	0.000	0.000	0.000
198	A	226	ALA	0	0.012	0.016	14.523	0.077	0.077	0.000	0.000	0.000	0.000
199	A	227	VAL	0	0.025	0.012	11.348	0.076	0.076	0.000	0.000	0.000	0.000
200	A	228	SER	0	-0.083	-0.052	14.724	0.082	0.082	0.000	0.000	0.000	0.000
201	A	229	GLU	-1	-0.854	-0.952	17.290	-0.186	-0.186	0.000	0.000	0.000	0.000
202	A	230	PHE	0	-0.021	-0.003	17.290	0.034	0.034	0.000	0.000	0.000	0.000
203	A	231	LYS	1	0.839	0.907	15.333	0.193	0.193	0.000	0.000	0.000	0.000
204	A	232	VAL	0	-0.025	-0.001	19.901	0.032	0.032	0.000	0.000	0.000	0.000
205	A	233	ALA	0	-0.007	-0.012	22.606	0.019	0.019	0.000	0.000	0.000	0.000
206	A	234	ALA	0	0.000	0.005	21.784	0.016	0.016	0.000	0.000	0.000	0.000
207	A	235	ASN	0	-0.036	-0.037	22.950	0.030	0.030	0.000	0.000	0.000	0.000
208	A	236	GLN	0	-0.058	-0.006	25.985	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.045	-0.009	26.801	0.004	0.004	0.000	0.000	0.000	0.000
210	A	238	ASP	-1	-0.731	-0.850	29.256	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.822	-0.919	31.738	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	240	GLN	0	-0.022	-0.009	33.602	0.001	0.001	0.000	0.000	0.000	0.000
213	A	241	GLY	0	0.032	0.028	31.212	0.001	0.001	0.000	0.000	0.000	0.000
214	A	242	PHE	0	0.016	-0.019	31.875	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	243	LEU	0	0.029	0.015	27.956	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	244	PRO	0	0.041	0.014	32.129	0.000	0.000	0.000	0.000	0.000	0.000
217	A	245	ASN	0	-0.061	-0.057	30.977	0.010	0.010	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.753	-0.882	31.568	-0.121	-0.121	0.000	0.000	0.000	0.000
219	A	247	LEU	0	0.018	0.020	34.706	0.002	0.002	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.820	0.922	35.403	0.092	0.092	0.000	0.000	0.000	0.000
221	A	249	ARG	1	0.685	0.853	34.932	0.100	0.100	0.000	0.000	0.000	0.000
222	A	250	ARG	1	0.858	0.894	39.624	0.059	0.059	0.000	0.000	0.000	0.000
223	A	251	GLN	0	0.114	0.085	41.835	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	252	ARG	1	0.753	0.867	38.914	0.074	0.074	0.000	0.000	0.000	0.000
225	A	253	ALA	0	0.016	0.029	37.384	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	254	LEU	0	0.057	0.042	35.577	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	255	ALA	0	0.028	0.009	35.067	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	256	TYR	0	-0.039	-0.035	33.181	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	257	HIS	0	0.002	0.004	31.522	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	258	ASN	0	0.041	0.023	30.241	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	259	TYR	0	-0.058	-0.040	29.523	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	260	ALA	0	0.003	-0.011	27.462	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	261	LEU	0	0.044	0.040	25.548	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	262	PRO	0	-0.047	-0.018	23.911	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	263	PRO	0	-0.028	-0.006	21.691	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	264	LEU	0	0.024	0.014	20.086	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	265	ALA	0	0.051	0.023	19.351	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	266	MET	0	-0.026	-0.006	18.332	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	267	ILE	0	-0.026	-0.013	15.336	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	268	ALA	0	0.039	0.023	14.424	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	269	ALA	0	-0.003	-0.003	14.211	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	270	PHE	0	0.006	-0.027	12.133	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	271	ALA	0	0.009	0.014	10.266	-0.137	-0.137	0.000	0.000	0.000	0.000
244	A	272	GLN	0	0.001	-0.006	9.369	-0.066	-0.066	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.049	-0.027	9.346	0.073	0.073	0.000	0.000	0.000	0.000
246	A	274	ASN	0	-0.052	-0.031	5.491	-0.461	-0.461	0.000	0.000	0.000	0.000
247	A	275	GLY	0	-0.001	0.006	5.195	-0.265	-0.254	-0.001	-0.001	-0.009	0.000
248	A	276	VAL	0	-0.046	-0.024	6.922	0.133	0.133	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.771	-0.869	10.043	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	278	LEU	0	0.006	0.004	13.366	0.009	0.009	0.000	0.000	0.000	0.000
251	A	279	ARG	1	0.813	0.884	16.330	0.046	0.046	0.000	0.000	0.000	0.000
252	A	280	GLN	0	0.039	0.013	19.139	0.007	0.007	0.000	0.000	0.000	0.000
253	A	281	GLU	-1	-0.823	-0.887	18.022	-0.119	-0.119	0.000	0.000	0.000	0.000
254	A	282	ASN	0	-0.045	-0.034	21.167	0.008	0.008	0.000	0.000	0.000	0.000
255	A	283	HIS	0	0.055	0.035	24.825	0.001	0.001	0.000	0.000	0.000	0.000
256	A	284	GLY	0	0.066	0.046	23.565	0.002	0.002	0.000	0.000	0.000	0.000
257	A	285	ALA	0	-0.054	-0.013	24.058	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	286	LEU	0	0.003	-0.004	20.457	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	287	GLN	0	-0.023	-0.023	24.131	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	ARG	1	0.777	0.878	26.157	0.062	0.062	0.000	0.000	0.000	0.000
261	A	289	LEU	0	0.009	0.005	26.791	0.002	0.002	0.000	0.000	0.000	0.000
262	A	290	ALA	0	0.000	-0.005	26.853	0.001	0.001	0.000	0.000	0.000	0.000
263	A	291	GLU	-1	-0.851	-0.931	28.924	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	292	ARG	1	0.830	0.935	31.711	0.056	0.056	0.000	0.000	0.000	0.000
265	A	293	VAL	0	-0.018	-0.022	31.357	0.002	0.002	0.000	0.000	0.000	0.000
266	A	294	MET	0	-0.010	-0.023	31.985	0.001	0.001	0.000	0.000	0.000	0.000
267	A	295	LYS	1	0.719	0.856	34.564	0.044	0.044	0.000	0.000	0.000	0.000
268	A	296	GLY	0	0.009	0.002	37.033	0.002	0.002	0.000	0.000	0.000	0.000
269	A	297	VAL	0	-0.044	-0.039	35.360	0.000	0.000	0.000	0.000	0.000	0.000
270	A	298	ASP	-1	-0.851	-0.900	38.516	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	299	ASP	-1	-0.855	-0.928	40.901	-0.036	-0.036	0.000	0.000	0.000	0.000
272	A	300	GLU	-1	-0.836	-0.917	41.691	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.697	-0.841	42.632	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	302	THR	0	-0.062	-0.017	39.967	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	303	PHE	0	-0.053	-0.062	35.285	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	304	GLU	-1	-0.905	-0.914	41.362	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	305	GLU	-1	-0.887	-0.945	44.441	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	306	LYS	1	0.717	0.861	37.454	0.051	0.051	0.000	0.000	0.000	0.000
279	A	307	THR	0	-0.140	-0.109	40.679	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	308	GLY	0	0.005	0.012	43.459	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	GLU	-1	-0.827	-0.912	45.612	-0.055	-0.055	0.000	0.000	0.000	0.000
282	A	310	ASP	-1	-0.835	-0.899	45.329	-0.047	-0.047	0.000	0.000	0.000	0.000
283	A	311	GLN	0	-0.053	-0.042	40.544	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	312	ASP	-1	-0.800	-0.884	42.369	-0.067	-0.067	0.000	0.000	0.000	0.000
285	A	313	MET	0	-0.009	-0.014	40.690	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	314	THR	0	-0.086	-0.066	41.311	0.000	0.000	0.000	0.000	0.000	0.000
287	A	315	ASP	-1	-0.819	-0.893	35.939	-0.102	-0.102	0.000	0.000	0.000	0.000
288	A	316	LEU	0	0.013	0.019	35.650	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.944	0.990	37.831	0.062	0.062	0.000	0.000	0.000	0.000
290	A	318	VAL	0	-0.050	-0.013	35.650	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	ASP	-1	-0.750	-0.855	35.152	-0.081	-0.081	0.000	0.000	0.000	0.000
292	A	320	ASN	0	0.042	-0.005	31.937	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	321	LYS	1	0.722	0.842	30.548	0.096	0.096	0.000	0.000	0.000	0.000
294	A	322	TYR	0	0.013	-0.003	30.421	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	323	ALA	0	-0.015	-0.011	26.641	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	324	TRP	0	-0.011	-0.019	24.455	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	325	LEU	0	0.042	0.011	24.270	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	326	GLU	-1	-0.763	-0.839	23.118	-0.110	-0.110	0.000	0.000	0.000	0.000
299	A	327	PRO	0	-0.038	-0.012	19.388	0.002	0.002	0.000	0.000	0.000	0.000
300	A	328	TYR	0	0.007	0.002	20.143	0.002	0.002	0.000	0.000	0.000	0.000
301	A	329	CYS	0	-0.056	-0.044	22.437	0.013	0.013	0.000	0.000	0.000	0.000
302	A	330	ALA	0	-0.020	0.013	18.473	0.010	0.010	0.000	0.000	0.000	0.000
303	A	331	LEU	0	-0.048	-0.008	16.048	0.013	0.013	0.000	0.000	0.000	0.000
304	A	332	TYR	0	-0.026	-0.041	19.185	0.016	0.016	0.000	0.000	0.000	0.000
305	A	333	ARG	1	0.854	0.932	22.567	0.017	0.017	0.000	0.000	0.000	0.000
306	A	335	GLU	-1	-0.749	-0.879	27.675	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	336	PRO	0	0.025	0.002	31.281	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	337	LYS	1	0.839	0.920	33.956	0.046	0.046	0.000	0.000	0.000	0.000
309	A	338	MET	0	-0.019	-0.011	29.181	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	339	LEU	0	-0.020	-0.006	28.388	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	340	GLU	-1	-0.846	-0.925	31.302	-0.043	-0.043	0.000	0.000	0.000	0.000
312	A	341	ALA	0	-0.009	0.003	32.625	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	342	LYS	1	0.790	0.869	26.242	0.086	0.086	0.000	0.000	0.000	0.000
314	A	343	LYS	1	0.851	0.898	31.008	0.043	0.043	0.000	0.000	0.000	0.000
315	A	344	ASP	-1	-0.889	-0.931	32.925	-0.052	-0.052	0.000	0.000	0.000	0.000
316	A	345	ARG	1	0.795	0.892	32.985	0.074	0.074	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.903	-0.907	28.899	-0.092	-0.092	0.000	0.000	0.000	0.000
318	A	347	PRO	0	-0.087	-0.044	29.786	0.004	0.004	0.000	0.000	0.000	0.000
319	A	348	PHE	0	0.057	0.028	27.491	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	349	ASN	0	-0.102	-0.065	27.968	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	350	SER	0	0.013	-0.004	27.120	0.006	0.006	0.000	0.000	0.000	0.000
322	A	351	PHE	0	-0.013	-0.019	26.607	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	352	ARG	1	0.809	0.879	26.112	0.163	0.163	0.000	0.000	0.000	0.000
324	A	353	LEU	0	0.010	0.014	22.745	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	354	GLY	0	0.047	0.031	22.001	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	355	GLY	0	-0.051	-0.028	23.207	0.008	0.008	0.000	0.000	0.000	0.000
327	A	356	GLU	-1	-0.766	-0.851	24.896	-0.134	-0.134	0.000	0.000	0.000	0.000
328	A	357	VAL	0	0.060	0.028	22.536	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	358	THR	0	0.055	0.004	22.827	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	359	ARG	1	0.808	0.918	23.931	0.114	0.114	0.000	0.000	0.000	0.000
331	A	360	VAL	0	-0.034	0.003	18.653	0.001	0.001	0.000	0.000	0.000	0.000
332	A	361	PHE	0	0.029	0.007	17.054	-0.026	-0.026	0.000	0.000	0.000	0.000
333	A	362	SER	0	-0.002	0.002	20.422	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ALA)