FMO DATABASE

FMODB ID: 9GJ92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1873159.335584
FMO2-HF: Nuclear repulsion	1792698.520316
FMO2-HF: Total energy	-80460.815268
FMO2-MP2: Total energy	-80692.569413

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.
-3.639	-0.722	-0.016	-1.304	-1.598	0.004

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 : 0.012 / q_NPA : 0.005

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	0.985	0.967	3.664	-3.495	-0.704	-0.015	-1.297	-1.479	0.004
4	A	40	ILE	0	0.004	0.017	6.031	0.091	0.091	0.000	0.000	0.000	0.000
5	A	41	ALA	0	-0.006	-0.007	9.637	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	42	VAL	0	0.017	0.010	11.521	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	43	THR	0	0.038	0.020	15.052	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	44	GLY	0	-0.080	-0.040	18.002	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.911	-0.950	20.988	0.050	0.050	0.000	0.000	0.000	0.000
10	A	46	GLY	0	-0.009	-0.025	24.439	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	47	MET	0	-0.034	-0.001	26.658	0.000	0.000	0.000	0.000	0.000	0.000
12	A	48	MET	0	-0.005	-0.011	30.293	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	49	THR	0	0.022	0.004	33.409	0.001	0.001	0.000	0.000	0.000	0.000
14	A	50	ALA	0	0.021	0.004	37.043	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	51	SER	0	0.030	0.021	40.074	0.001	0.001	0.000	0.000	0.000	0.000
16	A	52	PRO	0	-0.020	-0.007	43.418	0.000	0.000	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.887	-0.927	44.080	0.007	0.007	0.000	0.000	0.000	0.000
18	A	54	MET	0	-0.051	-0.047	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	55	ALA	0	0.051	0.031	48.855	0.001	0.001	0.000	0.000	0.000	0.000
20	A	56	ILE	0	-0.067	-0.029	46.892	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	57	LEU	0	0.061	0.040	50.489	0.001	0.001	0.000	0.000	0.000	0.000
22	A	58	ASN	0	-0.032	-0.017	51.313	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	59	LEU	0	0.029	0.019	53.238	0.000	0.000	0.000	0.000	0.000	0.000
24	A	60	SER	0	0.011	0.006	56.065	0.000	0.000	0.000	0.000	0.000	0.000
25	A	61	VAL	0	-0.009	-0.012	58.298	0.000	0.000	0.000	0.000	0.000	0.000
26	A	62	LEU	0	0.023	0.010	61.429	0.000	0.000	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.915	0.956	64.054	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	64	GLN	0	-0.003	-0.026	66.789	0.000	0.000	0.000	0.000	0.000	0.000
29	A	65	ALA	0	-0.010	0.006	69.209	0.000	0.000	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.970	0.978	71.487	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	67	THR	0	0.016	0.009	71.628	0.000	0.000	0.000	0.000	0.000	0.000
32	A	68	ALA	0	0.081	0.045	67.059	0.000	0.000	0.000	0.000	0.000	0.000
33	A	69	ARG	1	0.960	0.978	68.468	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.866	-0.952	69.698	0.004	0.004	0.000	0.000	0.000	0.000
35	A	71	ALA	0	0.005	0.016	67.602	0.000	0.000	0.000	0.000	0.000	0.000
36	A	72	MET	0	0.016	-0.005	62.668	0.000	0.000	0.000	0.000	0.000	0.000
37	A	73	THR	0	-0.009	-0.001	66.220	0.000	0.000	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.039	0.027	68.703	0.000	0.000	0.000	0.000	0.000	0.000
39	A	75	ASN	0	-0.019	-0.013	62.281	0.000	0.000	0.000	0.000	0.000	0.000
40	A	76	ASN	0	-0.013	-0.009	64.201	0.000	0.000	0.000	0.000	0.000	0.000
41	A	77	GLU	-1	-0.939	-0.987	65.779	0.003	0.003	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.004	-0.021	67.388	0.000	0.000	0.000	0.000	0.000	0.000
43	A	79	MET	0	-0.019	-0.001	61.046	0.000	0.000	0.000	0.000	0.000	0.000
44	A	80	THR	0	-0.034	-0.057	64.529	0.000	0.000	0.000	0.000	0.000	0.000
45	A	81	LYN	0	0.019	0.043	65.682	0.000	0.000	0.000	0.000	0.000	0.000
46	A	82	VAL	0	0.041	0.027	62.327	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	LEU	0	-0.003	0.022	60.009	0.000	0.000	0.000	0.000	0.000	0.000
48	A	84	ASP	-1	-0.923	-0.941	62.722	0.002	0.002	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.020	-0.030	65.735	0.000	0.000	0.000	0.000	0.000	0.000
50	A	86	MET	0	0.013	-0.008	60.732	0.000	0.000	0.000	0.000	0.000	0.000
51	A	87	LYS	1	0.941	0.975	61.148	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	88	LYS	1	0.860	0.950	62.779	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	89	ALA	0	-0.043	-0.013	62.954	0.000	0.000	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.058	-0.013	61.927	0.000	0.000	0.000	0.000	0.000	0.000
55	A	91	ILE	0	-0.034	-0.002	57.070	0.000	0.000	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.895	-0.961	55.388	0.002	0.002	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.879	-0.952	56.661	0.002	0.002	0.000	0.000	0.000	0.000
58	A	94	ARG	1	0.861	0.942	48.457	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	95	ASP	-1	-0.882	-0.952	51.690	0.003	0.003	0.000	0.000	0.000	0.000
60	A	96	LEU	0	0.017	0.008	53.340	0.001	0.001	0.000	0.000	0.000	0.000
61	A	97	GLN	0	0.006	0.010	50.448	0.000	0.000	0.000	0.000	0.000	0.000
62	A	98	THR	0	-0.007	0.007	53.657	0.000	0.000	0.000	0.000	0.000	0.000
63	A	99	GLY	0	0.013	0.010	53.377	0.000	0.000	0.000	0.000	0.000	0.000
64	A	100	GLY	0	0.002	-0.008	53.485	0.000	0.000	0.000	0.000	0.000	0.000
65	A	101	ILE	0	-0.025	-0.026	54.083	0.000	0.000	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.827	-0.913	56.415	0.007	0.007	0.000	0.000	0.000	0.000
67	A	103	ILE	0	0.028	-0.005	58.382	0.000	0.000	0.000	0.000	0.000	0.000
68	A	104	GLN	0	-0.016	-0.001	59.884	0.000	0.000	0.000	0.000	0.000	0.000
69	A	105	PRO	0	-0.023	-0.015	62.969	0.000	0.000	0.000	0.000	0.000	0.000
70	A	106	ILE	0	0.037	0.029	65.846	0.000	0.000	0.000	0.000	0.000	0.000
71	A	107	TYR	0	-0.034	-0.027	65.348	0.000	0.000	0.000	0.000	0.000	0.000
72	A	108	VAL	0	0.000	0.009	70.396	0.000	0.000	0.000	0.000	0.000	0.000
73	A	109	TYR	0	-0.018	-0.021	66.322	0.000	0.000	0.000	0.000	0.000	0.000
74	A	110	PRO	0	-0.039	-0.029	72.107	0.000	0.000	0.000	0.000	0.000	0.000
75	A	111	ASP	-1	-0.877	-0.929	74.587	0.007	0.007	0.000	0.000	0.000	0.000
76	A	112	ASP	-1	-0.851	-0.915	77.272	0.006	0.006	0.000	0.000	0.000	0.000
77	A	113	LYS	1	0.852	0.926	80.815	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	114	ASN	0	0.014	0.000	77.626	0.000	0.000	0.000	0.000	0.000	0.000
79	A	115	ASN	0	-0.043	-0.033	79.666	0.000	0.000	0.000	0.000	0.000	0.000
80	A	116	LEU	0	-0.063	0.016	75.085	0.000	0.000	0.000	0.000	0.000	0.000
81	A	117	LYS	1	0.936	0.975	73.182	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	118	GLU	-1	-0.863	-0.947	70.455	0.008	0.008	0.000	0.000	0.000	0.000
83	A	119	PRO	0	0.023	-0.015	68.580	0.000	0.000	0.000	0.000	0.000	0.000
84	A	120	THR	0	-0.048	-0.031	71.734	0.000	0.000	0.000	0.000	0.000	0.000
85	A	121	ILE	0	-0.014	-0.008	69.336	0.000	0.000	0.000	0.000	0.000	0.000
86	A	122	THR	0	-0.011	0.006	71.980	0.000	0.000	0.000	0.000	0.000	0.000
87	A	123	GLY	0	-0.030	-0.018	71.802	0.000	0.000	0.000	0.000	0.000	0.000
88	A	124	TYR	0	-0.037	-0.020	66.314	0.000	0.000	0.000	0.000	0.000	0.000
89	A	125	SER	0	-0.016	-0.020	64.608	0.000	0.000	0.000	0.000	0.000	0.000
90	A	126	VAL	0	-0.016	-0.011	62.355	0.000	0.000	0.000	0.000	0.000	0.000
91	A	127	SER	0	0.020	0.028	58.797	0.000	0.000	0.000	0.000	0.000	0.000
92	A	128	THR	0	-0.002	0.032	57.957	0.000	0.000	0.000	0.000	0.000	0.000
93	A	129	SER	0	-0.031	0.002	54.047	0.000	0.000	0.000	0.000	0.000	0.000
94	A	130	LEU	0	-0.009	-0.047	55.475	0.000	0.000	0.000	0.000	0.000	0.000
95	A	131	THR	0	-0.069	-0.014	50.810	0.000	0.000	0.000	0.000	0.000	0.000
96	A	132	VAL	0	0.061	0.030	53.731	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	133	ARG	1	0.859	0.939	46.887	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	134	VAL	0	0.029	0.015	52.389	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	135	ARG	1	0.933	0.942	49.493	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	136	GLU	-1	-0.928	-0.955	52.019	0.004	0.004	0.000	0.000	0.000	0.000
101	A	137	LEU	0	0.072	0.032	49.709	0.000	0.000	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.020	-0.005	53.225	0.000	0.000	0.000	0.000	0.000	0.000
103	A	139	ASN	0	-0.024	-0.034	56.360	0.000	0.000	0.000	0.000	0.000	0.000
104	A	140	VAL	0	0.018	0.012	54.099	0.000	0.000	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.004	0.012	57.303	0.000	0.000	0.000	0.000	0.000	0.000
106	A	142	LYS	1	0.964	0.984	60.339	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	143	ILE	0	0.055	0.027	58.077	0.000	0.000	0.000	0.000	0.000	0.000
108	A	144	LEU	0	-0.061	-0.026	57.370	0.000	0.000	0.000	0.000	0.000	0.000
109	A	145	ASP	-1	-0.873	-0.886	59.890	0.006	0.006	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.917	-0.951	63.295	0.004	0.004	0.000	0.000	0.000	0.000
111	A	147	SER	0	-0.133	-0.127	60.344	0.000	0.000	0.000	0.000	0.000	0.000
112	A	148	VAL	0	0.048	0.030	62.050	0.000	0.000	0.000	0.000	0.000	0.000
113	A	149	THR	0	-0.103	-0.032	64.368	0.000	0.000	0.000	0.000	0.000	0.000
114	A	150	LEU	0	-0.003	-0.009	64.828	0.000	0.000	0.000	0.000	0.000	0.000
115	A	151	GLY	0	-0.080	-0.037	65.873	0.000	0.000	0.000	0.000	0.000	0.000
116	A	152	VAL	0	-0.014	-0.016	59.622	0.000	0.000	0.000	0.000	0.000	0.000
117	A	153	ASN	0	-0.090	-0.032	60.289	0.001	0.001	0.000	0.000	0.000	0.000
118	A	154	GLN	0	0.020	0.003	54.420	0.000	0.000	0.000	0.000	0.000	0.000
119	A	155	GLY	0	0.083	0.040	57.300	0.000	0.000	0.000	0.000	0.000	0.000
120	A	156	GLY	0	0.024	-0.002	54.775	0.000	0.000	0.000	0.000	0.000	0.000
121	A	157	ASP	-1	-0.918	-0.969	50.902	0.011	0.011	0.000	0.000	0.000	0.000
122	A	158	LEU	0	-0.094	-0.053	49.854	0.001	0.001	0.000	0.000	0.000	0.000
123	A	159	ASN	0	0.024	0.020	47.099	0.000	0.000	0.000	0.000	0.000	0.000
124	A	160	LEU	0	-0.004	-0.010	47.341	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.022	0.005	43.489	0.001	0.001	0.000	0.000	0.000	0.000
126	A	162	ASN	0	0.022	-0.006	41.106	0.000	0.000	0.000	0.000	0.000	0.000
127	A	163	ASP	-1	-0.926	-0.956	42.466	0.005	0.005	0.000	0.000	0.000	0.000
128	A	164	ASN	0	-0.046	-0.039	37.899	0.000	0.000	0.000	0.000	0.000	0.000
129	A	165	PRO	0	0.054	0.046	36.268	0.000	0.000	0.000	0.000	0.000	0.000
130	A	166	SER	0	0.031	0.025	34.130	0.000	0.000	0.000	0.000	0.000	0.000
131	A	167	ALA	0	0.032	0.007	33.087	0.000	0.000	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.087	0.040	33.467	0.000	0.000	0.000	0.000	0.000	0.000
133	A	169	ILE	0	-0.015	-0.014	30.367	0.001	0.001	0.000	0.000	0.000	0.000
134	A	170	ASN	0	-0.061	-0.033	29.143	0.002	0.002	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.915	-0.958	28.629	0.007	0.007	0.000	0.000	0.000	0.000
136	A	172	ALA	0	0.028	0.007	28.758	0.001	0.001	0.000	0.000	0.000	0.000
137	A	173	ARG	1	0.893	0.910	24.171	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	174	LYS	1	0.913	0.962	24.289	0.001	0.001	0.000	0.000	0.000	0.000
139	A	175	ARG	1	0.843	0.945	24.414	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	176	ALA	0	0.070	0.039	23.083	0.001	0.001	0.000	0.000	0.000	0.000
141	A	177	VAL	0	-0.029	0.004	18.522	0.004	0.004	0.000	0.000	0.000	0.000
142	A	178	ALA	0	0.038	0.009	19.849	0.002	0.002	0.000	0.000	0.000	0.000
143	A	179	ASN	0	-0.023	0.003	21.480	0.003	0.003	0.000	0.000	0.000	0.000
144	A	180	ALA	0	0.059	0.008	17.602	0.002	0.002	0.000	0.000	0.000	0.000
145	A	181	ILE	0	-0.003	-0.005	16.562	0.005	0.005	0.000	0.000	0.000	0.000
146	A	182	ALA	0	-0.114	-0.085	17.649	0.000	0.000	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.939	0.978	18.225	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	184	ALA	0	0.033	0.023	13.610	0.009	0.009	0.000	0.000	0.000	0.000
149	A	185	LYS	1	0.923	0.995	15.686	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	186	THR	0	0.009	0.015	17.729	0.000	0.000	0.000	0.000	0.000	0.000
151	A	187	LEU	0	-0.041	-0.028	15.469	0.003	0.003	0.000	0.000	0.000	0.000
152	A	188	ALA	0	-0.005	-0.012	13.566	0.004	0.004	0.000	0.000	0.000	0.000
153	A	189	ASP	-1	-0.823	-0.906	14.826	0.019	0.019	0.000	0.000	0.000	0.000
154	A	190	ALA	0	-0.034	-0.015	17.982	0.002	0.002	0.000	0.000	0.000	0.000
155	A	191	ALA	0	-0.042	-0.019	14.743	0.005	0.005	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.069	-0.006	15.311	0.000	0.000	0.000	0.000	0.000	0.000
157	A	193	VAL	0	-0.093	-0.058	9.972	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.049	0.023	12.314	0.002	0.002	0.000	0.000	0.000	0.000
159	A	195	LEU	0	-0.034	-0.017	10.899	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	196	GLY	0	0.005	0.001	9.760	0.000	0.000	0.000	0.000	0.000	0.000
161	A	197	ARG	1	0.953	0.965	9.085	0.195	0.195	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.034	0.013	9.489	0.001	0.001	0.000	0.000	0.000	0.000
163	A	199	VAL	0	-0.066	-0.028	5.333	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	200	GLU	-1	-0.935	-0.965	8.612	0.153	0.153	0.000	0.000	0.000	0.000
165	A	201	ILE	0	-0.002	-0.007	11.026	0.018	0.018	0.000	0.000	0.000	0.000
166	A	202	SER	0	-0.030	-0.014	14.516	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	203	GLU	-1	-0.791	-0.877	16.715	0.036	0.036	0.000	0.000	0.000	0.000
168	A	204	LEU	0	0.028	0.000	17.426	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	205	SER	0	-0.029	-0.003	21.081	0.001	0.001	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.945	0.978	23.585	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	207	PRO	0	0.042	0.004	27.073	0.001	0.001	0.000	0.000	0.000	0.000
172	A	208	PRO	0	-0.015	0.028	28.103	0.001	0.001	0.000	0.000	0.000	0.000
173	A	209	MET	0	0.005	-0.024	30.274	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	210	PRO	0	0.011	0.018	33.820	0.002	0.002	0.000	0.000	0.000	0.000
175	A	211	MET	0	-0.016	-0.004	34.190	0.000	0.000	0.000	0.000	0.000	0.000
176	A	212	PRO	0	0.056	0.048	37.272	0.000	0.000	0.000	0.000	0.000	0.000
177	A	213	ILE	0	-0.012	0.021	38.420	0.002	0.002	0.000	0.000	0.000	0.000
178	A	214	ALA	0	0.036	-0.001	41.384	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.970	0.968	43.272	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	216	GLY	0	0.019	0.009	42.999	0.000	0.000	0.000	0.000	0.000	0.000
181	A	217	GLN	0	0.032	0.017	37.160	0.001	0.001	0.000	0.000	0.000	0.000
182	A	218	PHE	0	-0.018	-0.004	39.111	0.001	0.001	0.000	0.000	0.000	0.000
183	A	219	ARG	1	1.011	0.997	35.860	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	220	THR	0	-0.011	-0.027	35.060	0.000	0.000	0.000	0.000	0.000	0.000
185	A	221	MET	0	0.023	0.038	34.256	0.002	0.002	0.000	0.000	0.000	0.000
186	A	222	LEU	0	-0.006	-0.001	34.901	0.001	0.001	0.000	0.000	0.000	0.000
187	A	223	ALA	0	-0.046	-0.024	34.442	0.000	0.000	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.021	-0.003	30.714	0.002	0.002	0.000	0.000	0.000	0.000
189	A	225	ALA	0	-0.050	-0.015	31.082	0.000	0.000	0.000	0.000	0.000	0.000
190	A	226	PRO	0	-0.043	-0.046	31.644	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	ASP	-1	-0.858	-0.902	32.152	0.023	0.023	0.000	0.000	0.000	0.000
192	A	228	ASN	0	-0.094	-0.058	34.538	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	229	SER	0	0.040	0.038	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	230	VAL	0	-0.053	-0.034	37.581	0.000	0.000	0.000	0.000	0.000	0.000
195	A	231	PRO	0	-0.002	-0.003	39.632	0.001	0.001	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.029	-0.011	38.242	0.000	0.000	0.000	0.000	0.000	0.000
197	A	233	ALA	0	-0.076	-0.038	41.311	0.000	0.000	0.000	0.000	0.000	0.000
198	A	234	ALA	0	-0.021	-0.023	43.500	0.000	0.000	0.000	0.000	0.000	0.000
199	A	235	GLY	0	-0.012	0.002	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.782	-0.880	41.071	0.014	0.014	0.000	0.000	0.000	0.000
201	A	237	ASN	0	-0.015	-0.019	39.081	0.002	0.002	0.000	0.000	0.000	0.000
202	A	238	SER	0	-0.067	-0.057	35.369	0.000	0.000	0.000	0.000	0.000	0.000
203	A	239	TYR	0	-0.022	-0.022	32.591	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	ASN	0	0.033	0.004	29.157	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	VAL	0	-0.029	-0.003	24.081	0.000	0.000	0.000	0.000	0.000	0.000
206	A	242	SER	0	-0.031	-0.018	22.790	0.003	0.003	0.000	0.000	0.000	0.000
207	A	243	VAL	0	0.006	-0.008	17.872	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	244	ASN	0	0.012	0.005	14.756	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	245	VAL	0	-0.025	-0.016	12.776	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	246	VAL	0	0.030	0.027	7.340	0.039	0.039	0.000	0.000	0.000	0.000
211	A	247	PHE	0	0.026	-0.004	9.102	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	248	GLU	-1	-0.936	-0.965	4.769	-0.597	-0.471	-0.001	-0.007	-0.119	0.000
213	A	249	ILE	0	-0.047	0.002	5.892	0.074	0.074	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.955	0.972	6.043	0.030	0.030	0.000	0.000	0.000	0.000

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