FMO DATABASE

FMODB ID: 7GL7K

Calculation Name: 4HVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q44642

Base Structure: X-ray

Registration Date: 2023-06-20

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1873839.48306
FMO2-HF: Nuclear repulsion	1793373.898648
FMO2-HF: Total energy	-80465.584412
FMO2-MP2: Total energy	-80696.616891

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:37:PRO)

Summations of interaction energy for fragment #1(A:37:PRO)

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.
-2.153	-0.109	0.001	-0.752	-1.294	0.001

Interaction energy analysis for fragmet #1(A:37:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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	39	ARG	1	0.957	0.977	3.546	-2.348	-0.419	0.002	-0.744	-1.188	0.001
4	A	40	ILE	0	0.026	0.023	5.647	0.444	0.444	0.000	0.000	0.000	0.000
5	A	41	ALA	0	-0.018	-0.013	8.737	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	42	VAL	0	-0.008	0.001	10.376	0.045	0.045	0.000	0.000	0.000	0.000
7	A	43	THR	0	0.045	0.032	14.154	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	44	GLY	0	-0.019	-0.005	17.123	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.869	-0.927	20.018	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	46	GLY	0	-0.027	-0.010	23.611	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	47	MET	0	-0.011	0.008	26.216	0.005	0.005	0.000	0.000	0.000	0.000
12	A	48	MET	0	-0.013	0.004	29.866	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	49	THR	0	0.001	-0.039	32.842	0.004	0.004	0.000	0.000	0.000	0.000
14	A	50	ALA	0	-0.002	0.002	36.336	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	51	SER	0	0.026	0.001	39.708	0.002	0.002	0.000	0.000	0.000	0.000
16	A	52	PRO	0	-0.045	-0.011	43.045	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.808	-0.888	43.398	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	54	MET	0	-0.083	-0.031	46.159	0.000	0.000	0.000	0.000	0.000	0.000
19	A	55	ALA	0	0.020	0.018	47.603	0.000	0.000	0.000	0.000	0.000	0.000
20	A	56	ILE	0	-0.042	-0.023	45.617	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	57	LEU	0	0.043	0.038	49.600	0.001	0.001	0.000	0.000	0.000	0.000
22	A	58	ASN	0	0.005	-0.006	50.703	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	59	LEU	0	0.015	-0.004	52.620	0.000	0.000	0.000	0.000	0.000	0.000
24	A	60	SER	0	0.027	0.007	56.021	0.000	0.000	0.000	0.000	0.000	0.000
25	A	61	VAL	0	-0.007	0.023	57.717	0.000	0.000	0.000	0.000	0.000	0.000
26	A	62	LEU	0	0.028	0.000	61.136	0.000	0.000	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.861	0.924	63.488	0.001	0.001	0.000	0.000	0.000	0.000
28	A	64	GLN	0	0.007	-0.003	66.449	0.000	0.000	0.000	0.000	0.000	0.000
29	A	65	ALA	0	-0.025	0.006	69.024	0.000	0.000	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.907	0.951	71.498	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	67	THR	0	-0.042	-0.025	71.268	0.000	0.000	0.000	0.000	0.000	0.000
32	A	68	ALA	0	0.083	0.035	66.263	0.000	0.000	0.000	0.000	0.000	0.000
33	A	69	ARG	1	0.949	0.974	67.749	0.000	0.000	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.799	-0.907	69.378	0.001	0.001	0.000	0.000	0.000	0.000
35	A	71	ALA	0	0.012	0.013	67.566	0.000	0.000	0.000	0.000	0.000	0.000
36	A	72	MET	0	0.006	0.000	62.695	0.000	0.000	0.000	0.000	0.000	0.000
37	A	73	THR	0	-0.010	-0.001	66.083	0.000	0.000	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.052	0.029	68.536	0.000	0.000	0.000	0.000	0.000	0.000
39	A	75	ASN	0	-0.006	-0.017	61.712	0.000	0.000	0.000	0.000	0.000	0.000
40	A	76	ASN	0	0.009	-0.003	63.535	0.000	0.000	0.000	0.000	0.000	0.000
41	A	77	GLU	-1	-0.931	-0.954	65.316	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.022	-0.022	66.083	0.000	0.000	0.000	0.000	0.000	0.000
43	A	79	MET	0	0.010	0.012	59.987	0.000	0.000	0.000	0.000	0.000	0.000
44	A	80	THR	0	-0.024	-0.026	63.438	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	81	LYN	0	0.001	0.025	65.369	0.000	0.000	0.000	0.000	0.000	0.000
46	A	82	VAL	0	0.024	0.013	61.577	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	LEU	0	-0.004	0.003	58.929	0.000	0.000	0.000	0.000	0.000	0.000
48	A	84	ASP	-1	-0.843	-0.931	62.328	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.081	-0.023	65.139	0.000	0.000	0.000	0.000	0.000	0.000
50	A	86	MET	0	0.013	0.004	59.834	0.000	0.000	0.000	0.000	0.000	0.000
51	A	87	LYS	1	0.867	0.939	60.306	0.007	0.007	0.000	0.000	0.000	0.000
52	A	88	LYS	1	0.866	0.939	62.157	0.005	0.005	0.000	0.000	0.000	0.000
53	A	89	ALA	0	-0.020	-0.001	62.374	0.000	0.000	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.057	-0.017	61.334	0.000	0.000	0.000	0.000	0.000	0.000
55	A	91	ILE	0	-0.017	-0.008	56.071	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.841	-0.932	53.814	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.875	-0.963	55.638	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	94	ARG	1	0.839	0.933	48.235	0.017	0.017	0.000	0.000	0.000	0.000
59	A	95	ASP	-1	-0.790	-0.897	50.823	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	96	LEU	0	-0.008	0.020	52.522	0.001	0.001	0.000	0.000	0.000	0.000
61	A	97	GLN	0	0.021	0.005	50.010	0.000	0.000	0.000	0.000	0.000	0.000
62	A	98	THR	0	-0.037	-0.013	53.171	0.001	0.001	0.000	0.000	0.000	0.000
63	A	99	GLY	0	0.028	0.011	52.902	0.000	0.000	0.000	0.000	0.000	0.000
64	A	100	GLY	0	-0.013	-0.001	52.963	0.000	0.000	0.000	0.000	0.000	0.000
65	A	101	ILE	0	-0.010	-0.004	53.628	0.000	0.000	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.878	-0.892	56.227	0.003	0.003	0.000	0.000	0.000	0.000
67	A	103	ILE	0	0.025	-0.009	58.173	0.000	0.000	0.000	0.000	0.000	0.000
68	A	104	GLN	0	-0.043	-0.020	59.076	0.001	0.001	0.000	0.000	0.000	0.000
69	A	105	PRO	0	-0.018	-0.013	62.832	0.000	0.000	0.000	0.000	0.000	0.000
70	A	106	ILE	0	0.007	0.021	65.585	0.000	0.000	0.000	0.000	0.000	0.000
71	A	107	TYR	0	0.001	-0.013	64.453	0.000	0.000	0.000	0.000	0.000	0.000
72	A	108	VAL	0	-0.014	0.004	70.319	0.000	0.000	0.000	0.000	0.000	0.000
73	A	109	TYR	0	0.052	0.001	65.838	0.000	0.000	0.000	0.000	0.000	0.000
74	A	110	PRO	0	-0.011	0.003	71.801	0.000	0.000	0.000	0.000	0.000	0.000
75	A	111	ASP	-1	-0.768	-0.891	74.137	0.006	0.006	0.000	0.000	0.000	0.000
76	A	112	ASP	-1	-0.897	-0.938	76.785	0.006	0.006	0.000	0.000	0.000	0.000
77	A	113	LYS	1	0.775	0.874	79.827	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	114	ASN	0	-0.043	-0.020	77.848	0.000	0.000	0.000	0.000	0.000	0.000
79	A	115	ASN	0	0.011	-0.003	79.323	0.000	0.000	0.000	0.000	0.000	0.000
80	A	116	LEU	0	-0.067	-0.007	75.105	0.000	0.000	0.000	0.000	0.000	0.000
81	A	117	LYS	1	0.901	0.945	72.767	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	118	GLU	-1	-0.881	-0.947	70.203	0.008	0.008	0.000	0.000	0.000	0.000
83	A	119	PRO	0	0.017	0.024	67.734	0.000	0.000	0.000	0.000	0.000	0.000
84	A	120	THR	0	-0.045	-0.036	70.996	0.000	0.000	0.000	0.000	0.000	0.000
85	A	121	ILE	0	-0.013	0.006	69.205	0.000	0.000	0.000	0.000	0.000	0.000
86	A	122	THR	0	-0.014	-0.013	71.712	0.000	0.000	0.000	0.000	0.000	0.000
87	A	123	GLY	0	-0.002	-0.008	71.419	0.000	0.000	0.000	0.000	0.000	0.000
88	A	124	TYR	0	-0.023	-0.008	65.861	0.001	0.001	0.000	0.000	0.000	0.000
89	A	125	SER	0	0.049	0.014	63.880	0.000	0.000	0.000	0.000	0.000	0.000
90	A	126	VAL	0	-0.043	-0.031	62.203	0.000	0.000	0.000	0.000	0.000	0.000
91	A	127	SER	0	-0.021	-0.030	58.350	0.000	0.000	0.000	0.000	0.000	0.000
92	A	128	THR	0	0.039	0.018	57.644	0.000	0.000	0.000	0.000	0.000	0.000
93	A	129	SER	0	-0.025	0.006	53.262	0.000	0.000	0.000	0.000	0.000	0.000
94	A	130	LEU	0	0.018	0.001	54.972	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	131	THR	0	-0.077	-0.038	50.076	0.000	0.000	0.000	0.000	0.000	0.000
96	A	132	VAL	0	0.041	0.007	52.990	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	133	ARG	1	0.756	0.873	45.601	0.014	0.014	0.000	0.000	0.000	0.000
98	A	134	VAL	0	0.006	-0.001	51.241	0.000	0.000	0.000	0.000	0.000	0.000
99	A	135	ARG	1	0.844	0.898	47.979	0.015	0.015	0.000	0.000	0.000	0.000
100	A	136	GLU	-1	-0.927	-0.957	51.370	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	137	LEU	0	0.071	0.035	49.341	0.001	0.001	0.000	0.000	0.000	0.000
102	A	138	ALA	0	0.004	0.006	52.607	0.001	0.001	0.000	0.000	0.000	0.000
103	A	139	ASN	0	-0.031	-0.021	55.974	0.001	0.001	0.000	0.000	0.000	0.000
104	A	140	VAL	0	0.004	0.006	52.786	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.005	0.008	56.164	0.001	0.001	0.000	0.000	0.000	0.000
106	A	142	LYS	1	0.933	0.955	59.373	0.009	0.009	0.000	0.000	0.000	0.000
107	A	143	ILE	0	0.038	0.019	57.116	0.000	0.000	0.000	0.000	0.000	0.000
108	A	144	LEU	0	-0.006	0.009	56.524	0.000	0.000	0.000	0.000	0.000	0.000
109	A	145	ASP	-1	-0.876	-0.932	59.319	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.910	-0.950	62.672	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	147	SER	0	-0.095	-0.069	59.579	0.000	0.000	0.000	0.000	0.000	0.000
112	A	148	VAL	0	0.004	0.006	60.839	0.000	0.000	0.000	0.000	0.000	0.000
113	A	149	THR	0	-0.060	-0.052	63.236	0.000	0.000	0.000	0.000	0.000	0.000
114	A	150	LEU	0	-0.054	-0.017	63.702	0.000	0.000	0.000	0.000	0.000	0.000
115	A	151	GLY	0	-0.038	-0.014	65.474	0.000	0.000	0.000	0.000	0.000	0.000
116	A	152	VAL	0	-0.017	0.004	59.163	0.000	0.000	0.000	0.000	0.000	0.000
117	A	153	ASN	0	-0.083	-0.054	60.343	0.000	0.000	0.000	0.000	0.000	0.000
118	A	154	GLN	0	-0.029	-0.005	52.511	0.000	0.000	0.000	0.000	0.000	0.000
119	A	155	GLY	0	0.076	0.035	56.952	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	156	GLY	0	0.026	-0.005	54.195	0.000	0.000	0.000	0.000	0.000	0.000
121	A	157	ASP	-1	-0.923	-0.974	50.413	0.000	0.000	0.000	0.000	0.000	0.000
122	A	158	LEU	0	-0.061	-0.017	48.538	0.000	0.000	0.000	0.000	0.000	0.000
123	A	159	ASN	0	0.032	0.037	46.466	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	160	LEU	0	-0.003	-0.015	46.425	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.002	-0.003	42.760	0.000	0.000	0.000	0.000	0.000	0.000
126	A	162	ASN	0	-0.037	-0.042	40.137	0.000	0.000	0.000	0.000	0.000	0.000
127	A	163	ASP	-1	-0.762	-0.878	41.494	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	164	ASN	0	-0.058	-0.025	38.021	0.000	0.000	0.000	0.000	0.000	0.000
129	A	165	PRO	0	0.047	0.026	36.127	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	166	SER	0	-0.006	-0.006	33.480	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	167	ALA	0	0.021	0.011	32.485	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.035	0.019	32.794	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	169	ILE	0	0.046	0.021	29.393	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	170	ASN	0	0.010	0.001	27.695	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.844	-0.886	28.021	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	172	ALA	0	0.025	0.017	28.140	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	173	ARG	1	0.860	0.903	23.427	0.051	0.051	0.000	0.000	0.000	0.000
138	A	174	LYS	1	0.859	0.914	23.552	0.060	0.060	0.000	0.000	0.000	0.000
139	A	175	ARG	1	0.868	0.925	23.804	0.042	0.042	0.000	0.000	0.000	0.000
140	A	176	ALA	0	0.044	0.031	22.238	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	177	VAL	0	0.003	0.000	17.971	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	178	ALA	0	0.000	0.000	19.239	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	179	ASN	0	-0.037	-0.019	21.181	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	180	ALA	0	0.046	0.018	16.452	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	181	ILE	0	0.012	0.003	16.291	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	182	ALA	0	-0.038	-0.020	17.463	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.884	0.940	17.990	0.048	0.048	0.000	0.000	0.000	0.000
148	A	184	ALA	0	0.022	0.006	13.463	0.005	0.005	0.000	0.000	0.000	0.000
149	A	185	LYS	1	0.935	0.972	15.172	0.123	0.123	0.000	0.000	0.000	0.000
150	A	186	THR	0	0.016	0.008	17.155	0.002	0.002	0.000	0.000	0.000	0.000
151	A	187	LEU	0	-0.023	-0.015	15.316	0.014	0.014	0.000	0.000	0.000	0.000
152	A	188	ALA	0	-0.022	-0.008	13.682	0.002	0.002	0.000	0.000	0.000	0.000
153	A	189	ASP	-1	-0.906	-0.955	14.820	-0.142	-0.142	0.000	0.000	0.000	0.000
154	A	190	ALA	0	-0.058	-0.029	18.142	0.012	0.012	0.000	0.000	0.000	0.000
155	A	191	ALA	0	-0.043	-0.012	14.276	0.020	0.020	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.015	0.007	15.586	0.003	0.003	0.000	0.000	0.000	0.000
157	A	193	VAL	0	-0.066	-0.045	10.441	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.027	0.017	12.549	0.008	0.008	0.000	0.000	0.000	0.000
159	A	195	LEU	0	-0.015	-0.012	10.942	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	196	GLY	0	0.000	0.006	9.193	0.043	0.043	0.000	0.000	0.000	0.000
161	A	197	ARG	1	0.907	0.949	8.350	0.523	0.523	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.010	0.005	8.559	-0.111	-0.111	0.000	0.000	0.000	0.000
163	A	199	VAL	0	-0.053	-0.029	5.011	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	200	GLU	-1	-0.906	-0.934	8.209	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	201	ILE	0	-0.003	-0.007	10.759	0.001	0.001	0.000	0.000	0.000	0.000
166	A	202	SER	0	-0.041	-0.034	13.644	0.015	0.015	0.000	0.000	0.000	0.000
167	A	203	GLU	-1	-0.822	-0.911	16.132	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	204	LEU	0	0.005	-0.002	16.543	0.002	0.002	0.000	0.000	0.000	0.000
169	A	205	SER	0	-0.039	-0.014	20.274	0.015	0.015	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.956	0.980	22.697	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	207	PRO	0	0.022	0.003	26.447	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	208	PRO	0	-0.010	0.012	26.798	0.003	0.003	0.000	0.000	0.000	0.000
173	A	209	MET	0	-0.007	-0.016	29.465	0.000	0.000	0.000	0.000	0.000	0.000
174	A	210	PRO	0	0.009	0.006	33.202	0.000	0.000	0.000	0.000	0.000	0.000
175	A	211	MET	0	-0.010	0.008	32.934	0.004	0.004	0.000	0.000	0.000	0.000
176	A	212	PRO	0	0.046	0.045	36.482	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	213	ILE	0	-0.007	0.010	37.847	0.003	0.003	0.000	0.000	0.000	0.000
178	A	214	ALA	0	0.042	0.003	40.321	0.000	0.000	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.971	0.966	41.990	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	216	GLY	0	-0.002	0.008	41.749	0.000	0.000	0.000	0.000	0.000	0.000
181	A	217	GLN	0	0.028	0.009	36.013	0.003	0.003	0.000	0.000	0.000	0.000
182	A	218	PHE	0	0.002	0.013	38.013	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.992	0.992	35.162	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	220	THR	0	-0.016	-0.025	34.024	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	221	MET	0	0.052	0.035	33.530	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	222	LEU	0	-0.012	-0.007	34.429	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	223	ALA	0	-0.049	-0.025	33.237	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.007	0.002	29.822	0.000	0.000	0.000	0.000	0.000	0.000
189	A	225	ALA	0	-0.026	0.000	30.626	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	226	PRO	0	-0.053	-0.039	30.741	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	227	ASP	-1	-0.856	-0.924	31.257	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	228	ASN	0	-0.110	-0.063	33.899	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	229	SER	0	-0.002	0.018	35.293	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	230	VAL	0	-0.007	-0.007	37.263	0.001	0.001	0.000	0.000	0.000	0.000
195	A	231	PRO	0	-0.018	-0.011	39.347	0.000	0.000	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.013	0.007	38.056	0.000	0.000	0.000	0.000	0.000	0.000
197	A	233	ALA	0	-0.007	-0.005	41.090	0.002	0.002	0.000	0.000	0.000	0.000
198	A	234	ALA	0	-0.036	-0.031	42.467	0.000	0.000	0.000	0.000	0.000	0.000
199	A	235	GLY	0	-0.010	-0.009	43.777	0.000	0.000	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.796	-0.876	40.879	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	237	ASN	0	-0.055	-0.021	38.414	0.003	0.003	0.000	0.000	0.000	0.000
202	A	238	SER	0	-0.018	-0.033	34.460	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	239	TYR	0	-0.018	-0.031	32.086	0.002	0.002	0.000	0.000	0.000	0.000
204	A	240	ASN	0	-0.025	-0.024	27.879	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	241	VAL	0	-0.023	-0.005	23.706	0.002	0.002	0.000	0.000	0.000	0.000
206	A	242	SER	0	-0.004	-0.001	22.088	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	243	VAL	0	0.003	0.011	18.181	0.005	0.005	0.000	0.000	0.000	0.000
208	A	244	ASN	0	0.023	0.009	13.759	0.002	0.002	0.000	0.000	0.000	0.000
209	A	245	VAL	0	-0.008	-0.013	12.745	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	246	VAL	0	-0.011	-0.001	6.460	0.016	0.016	0.000	0.000	0.000	0.000
211	A	247	PHE	0	0.047	0.007	8.541	0.001	0.001	0.000	0.000	0.000	0.000
212	A	248	GLU	-1	-0.874	-0.940	4.555	-1.266	-1.151	-0.001	-0.008	-0.106	0.000
213	A	249	ILE	0	-0.033	-0.002	5.594	0.342	0.342	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.949	0.976	6.451	0.446	0.446	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:PRO)