FMO DATABASE

FMODB ID: MVLJZ

Calculation Name: 5JHO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JHO

Chain ID: A

ChEMBL ID:

UniProt ID: Q2Y0W8

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3296252.629984
FMO2-HF: Nuclear repulsion	3198366.523857
FMO2-HF: Total energy	-97886.106127
FMO2-MP2: Total energy	-98171.798963

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:42:PRO)

Summations of interaction energy for fragment #1(A:42: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.
-22.074	-30.569	34.503	-11.817	-14.191	0.012

Interaction energy analysis for fragmet #1(A:42:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.044

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	44	GLN	0	0.089	0.028	2.200	-1.860	0.952	1.233	-1.668	-2.376	-0.009
4	A	45	ARG	1	0.859	0.927	1.782	-18.755	-31.089	33.219	-9.902	-10.983	0.024
5	A	46	VAL	0	0.040	0.020	3.442	-0.124	0.903	0.051	-0.247	-0.832	-0.003
6	A	47	GLN	0	0.088	0.056	5.620	0.234	0.234	0.000	0.000	0.000	0.000
7	A	48	PHE	0	-0.039	-0.025	6.220	0.298	0.298	0.000	0.000	0.000	0.000
8	A	49	ILE	0	-0.026	-0.015	6.832	0.202	0.202	0.000	0.000	0.000	0.000
9	A	50	LEU	0	0.035	0.037	9.615	0.086	0.086	0.000	0.000	0.000	0.000
10	A	51	GLY	0	0.016	0.008	11.106	0.070	0.070	0.000	0.000	0.000	0.000
11	A	52	THR	0	-0.073	-0.043	12.674	0.019	0.019	0.000	0.000	0.000	0.000
12	A	53	GLU	-1	-0.911	-0.922	13.882	0.030	0.030	0.000	0.000	0.000	0.000
13	A	54	GLU	-1	-0.966	-0.980	16.240	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	55	ASP	-1	-0.849	-0.941	18.537	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	56	GLU	-1	-0.947	-0.963	21.822	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	57	GLU	-1	-0.839	-0.903	25.494	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	58	HIS	1	0.800	0.869	21.055	0.040	0.040	0.000	0.000	0.000	0.000
18	A	59	VAL	0	-0.023	-0.004	21.636	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	60	PRO	0	0.054	0.021	19.683	0.012	0.012	0.000	0.000	0.000	0.000
20	A	61	HIS	1	0.817	0.926	22.401	0.104	0.104	0.000	0.000	0.000	0.000
21	A	62	GLU	-1	-0.916	-0.966	24.252	-0.162	-0.162	0.000	0.000	0.000	0.000
22	A	63	LEU	0	0.027	-0.001	23.210	0.011	0.011	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.041	-0.003	26.877	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	65	THR	0	-0.016	-0.013	25.983	0.005	0.005	0.000	0.000	0.000	0.000
25	A	66	GLU	-1	-0.749	-0.856	29.119	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	67	LEU	0	0.002	0.010	29.817	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	68	ASP	-1	-0.820	-0.893	31.995	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.793	-0.875	33.949	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	70	ILE	0	-0.009	-0.004	36.210	0.002	0.002	0.000	0.000	0.000	0.000
30	A	71	CYS	0	-0.070	-0.049	38.074	0.000	0.000	0.000	0.000	0.000	0.000
31	A	72	MET	0	-0.018	0.000	40.530	0.001	0.001	0.000	0.000	0.000	0.000
32	A	73	LYS	1	0.863	0.927	42.559	0.020	0.020	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.855	-0.927	45.177	0.000	0.000	0.000	0.000	0.000	0.000
34	A	75	GLY	0	-0.082	-0.033	47.841	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	76	GLU	-1	-0.920	-0.954	48.017	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	77	ASP	-1	-0.859	-0.916	47.540	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	78	ALA	0	-0.032	-0.020	43.708	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	79	GLU	-1	-0.914	-0.958	43.278	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	80	TRP	0	-0.030	-0.024	34.616	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	81	LYS	1	0.849	0.925	39.306	0.032	0.032	0.000	0.000	0.000	0.000
41	A	82	GLH	0	0.033	-0.011	36.244	0.000	0.000	0.000	0.000	0.000	0.000
42	A	83	THR	0	-0.083	-0.074	34.564	0.000	0.000	0.000	0.000	0.000	0.000
43	A	84	ALA	0	-0.003	0.004	32.223	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	85	ARG	1	0.765	0.865	31.960	0.078	0.078	0.000	0.000	0.000	0.000
45	A	86	TRP	0	0.031	0.003	27.171	0.000	0.000	0.000	0.000	0.000	0.000
46	A	87	LEU	0	-0.017	-0.017	28.976	0.005	0.005	0.000	0.000	0.000	0.000
47	A	88	LYS	1	0.837	0.934	22.445	0.222	0.222	0.000	0.000	0.000	0.000
48	A	89	PHE	0	-0.064	-0.020	26.971	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	90	GLU	-1	-0.690	-0.803	29.075	-0.116	-0.116	0.000	0.000	0.000	0.000
50	A	91	GLU	-1	-0.864	-0.932	30.903	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	92	ASH	0	-0.030	-0.057	32.437	0.000	0.000	0.000	0.000	0.000	0.000
52	A	93	VAL	0	0.012	0.024	35.979	0.002	0.002	0.000	0.000	0.000	0.000
53	A	94	GLU	-1	-0.901	-0.966	39.133	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	95	ASP	-1	-0.896	-0.958	41.336	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	96	GLY	0	-0.010	-0.011	43.850	0.002	0.002	0.000	0.000	0.000	0.000
56	A	97	GLY	0	0.010	-0.005	43.199	0.002	0.002	0.000	0.000	0.000	0.000
57	A	98	GLU	-1	-0.945	-0.952	44.211	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	99	ARG	1	0.785	0.897	43.783	0.050	0.050	0.000	0.000	0.000	0.000
59	A	100	TRP	0	-0.010	0.005	36.283	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	101	SER	0	0.027	0.032	36.476	0.001	0.001	0.000	0.000	0.000	0.000
61	A	102	LYS	1	0.894	0.935	38.459	0.074	0.074	0.000	0.000	0.000	0.000
62	A	103	PRO	0	-0.003	0.011	33.929	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	104	TYR	0	-0.080	-0.045	30.496	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	105	VAL	0	0.023	0.003	26.364	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	106	ALA	0	0.011	0.027	25.832	0.002	0.002	0.000	0.000	0.000	0.000
66	A	107	THR	0	0.004	0.002	24.947	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	108	LEU	0	0.038	0.027	21.249	0.012	0.012	0.000	0.000	0.000	0.000
68	A	109	SER	0	-0.017	-0.002	24.103	0.000	0.000	0.000	0.000	0.000	0.000
69	A	110	LEU	0	0.075	0.020	17.710	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	111	HIS	0	-0.069	-0.036	20.909	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	112	SER	0	0.042	0.023	22.507	0.001	0.001	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.024	0.016	18.318	0.007	0.007	0.000	0.000	0.000	0.000
73	A	114	PHE	0	0.005	0.001	15.654	0.003	0.003	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.800	-0.908	18.933	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	116	LEU	0	0.032	0.028	19.709	0.018	0.018	0.000	0.000	0.000	0.000
76	A	117	ARG	1	0.813	0.868	10.609	0.172	0.172	0.000	0.000	0.000	0.000
77	A	118	SER	0	-0.018	-0.017	17.400	0.036	0.036	0.000	0.000	0.000	0.000
78	A	119	CYS	0	-0.052	-0.029	19.390	0.026	0.026	0.000	0.000	0.000	0.000
79	A	120	LEU	0	0.041	0.022	17.100	0.016	0.016	0.000	0.000	0.000	0.000
80	A	121	ILE	0	-0.059	-0.012	14.735	0.025	0.025	0.000	0.000	0.000	0.000
81	A	122	ASN	0	-0.073	-0.050	17.962	0.047	0.047	0.000	0.000	0.000	0.000
82	A	123	GLY	0	0.041	0.052	21.597	0.003	0.003	0.000	0.000	0.000	0.000
83	A	124	THR	0	0.006	0.000	22.696	0.018	0.018	0.000	0.000	0.000	0.000
84	A	125	VAL	0	-0.006	-0.012	19.004	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	126	LEU	0	-0.029	-0.007	22.342	0.015	0.015	0.000	0.000	0.000	0.000
86	A	127	LEU	0	0.000	-0.005	18.424	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	128	ASP	-1	-0.812	-0.868	22.780	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	129	MET	0	-0.016	0.006	25.363	0.007	0.007	0.000	0.000	0.000	0.000
89	A	130	HIS	0	-0.017	-0.003	28.262	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	131	ALA	0	0.011	0.012	31.555	0.004	0.004	0.000	0.000	0.000	0.000
91	A	132	ASN	0	-0.110	-0.075	34.031	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	133	SER	0	0.002	-0.009	36.627	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	134	ILE	0	0.071	0.029	35.262	0.001	0.001	0.000	0.000	0.000	0.000
94	A	135	GLU	-1	-0.922	-0.970	37.081	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	136	GLU	-1	-0.811	-0.895	35.976	0.002	0.002	0.000	0.000	0.000	0.000
96	A	137	ILE	0	0.033	0.006	31.434	0.004	0.004	0.000	0.000	0.000	0.000
97	A	138	SER	0	-0.021	-0.018	32.939	0.002	0.002	0.000	0.000	0.000	0.000
98	A	139	ASP	-1	-0.817	-0.883	34.673	0.014	0.014	0.000	0.000	0.000	0.000
99	A	140	LEU	0	0.020	0.002	31.443	0.005	0.005	0.000	0.000	0.000	0.000
100	A	141	ILE	0	-0.040	-0.009	29.303	0.005	0.005	0.000	0.000	0.000	0.000
101	A	142	LEU	0	-0.035	-0.033	31.232	0.006	0.006	0.000	0.000	0.000	0.000
102	A	143	ASP	-1	-0.861	-0.926	33.777	0.032	0.032	0.000	0.000	0.000	0.000
103	A	144	GLN	0	-0.012	0.003	26.174	0.007	0.007	0.000	0.000	0.000	0.000
104	A	145	GLN	0	-0.048	-0.028	30.527	0.001	0.001	0.000	0.000	0.000	0.000
105	A	146	GLU	-1	-0.976	-0.989	26.576	0.079	0.079	0.000	0.000	0.000	0.000
106	A	147	LEU	0	0.071	0.037	28.115	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	148	SER	0	-0.039	-0.021	30.748	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	149	SER	0	-0.098	-0.047	32.732	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	150	ASP	-1	-0.839	-0.909	31.510	0.056	0.056	0.000	0.000	0.000	0.000
110	A	151	LEU	0	-0.040	-0.017	33.962	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	152	ASN	0	-0.011	-0.032	36.842	0.003	0.003	0.000	0.000	0.000	0.000
112	A	153	ASP	-1	-0.849	-0.928	40.235	0.028	0.028	0.000	0.000	0.000	0.000
113	A	154	SER	0	-0.048	-0.041	42.780	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	155	MET	0	0.027	0.041	36.547	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	156	ARG	1	0.868	0.940	37.365	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	157	VAL	0	-0.047	-0.023	39.435	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.882	0.929	41.402	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	159	VAL	0	0.052	0.027	35.208	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	160	ARG	1	0.862	0.923	38.243	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	161	GLU	-1	-0.886	-0.940	39.596	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	162	ALA	0	0.019	-0.005	38.571	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	163	LEU	0	0.006	0.010	34.049	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	164	LEU	0	-0.037	0.001	37.980	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	165	LYS	1	0.804	0.923	41.081	0.012	0.012	0.000	0.000	0.000	0.000
125	A	166	LYS	1	0.923	0.948	41.364	0.016	0.016	0.000	0.000	0.000	0.000
126	A	167	HIS	1	0.877	0.912	36.213	0.036	0.036	0.000	0.000	0.000	0.000
127	A	168	HIS	0	0.006	0.032	41.089	0.001	0.001	0.000	0.000	0.000	0.000
128	A	169	HIS	1	0.821	0.889	37.924	0.045	0.045	0.000	0.000	0.000	0.000
129	A	170	GLN	0	0.061	0.015	40.738	0.002	0.002	0.000	0.000	0.000	0.000
130	A	171	ASN	0	-0.046	-0.004	41.303	0.000	0.000	0.000	0.000	0.000	0.000
131	A	172	GLU	-1	-0.912	-0.959	44.932	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	173	LYS	1	0.818	0.911	43.719	0.040	0.040	0.000	0.000	0.000	0.000
133	A	232	LYS	1	0.842	0.899	43.481	0.043	0.043	0.000	0.000	0.000	0.000
134	A	233	VAL	0	-0.031	-0.028	47.206	0.000	0.000	0.000	0.000	0.000	0.000
135	A	234	ASP	-1	-0.768	-0.864	42.409	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	235	LEU	0	-0.009	0.014	40.152	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	236	HIS	0	-0.043	-0.033	41.765	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	237	PHE	0	0.036	0.000	33.855	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	238	MET	0	0.063	0.029	37.856	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	239	LYS	1	0.921	0.959	38.310	0.058	0.058	0.000	0.000	0.000	0.000
141	A	240	LYS	1	0.892	0.952	35.519	0.084	0.084	0.000	0.000	0.000	0.000
142	A	241	ILE	0	0.024	0.032	32.684	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	242	PRO	0	0.047	0.040	29.667	0.007	0.007	0.000	0.000	0.000	0.000
144	A	243	THR	0	-0.013	-0.021	32.552	0.001	0.001	0.000	0.000	0.000	0.000
145	A	244	GLY	0	0.003	0.005	31.347	0.006	0.006	0.000	0.000	0.000	0.000
146	A	245	ALA	0	-0.040	-0.004	29.290	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	246	GLU	-1	-0.752	-0.843	27.301	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	247	ALA	0	0.012	-0.002	28.948	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	248	SER	0	0.013	0.010	25.842	0.003	0.003	0.000	0.000	0.000	0.000
150	A	249	ASN	0	-0.003	-0.010	27.907	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	250	VAL	0	-0.012	-0.001	26.593	0.004	0.004	0.000	0.000	0.000	0.000
152	A	251	LEU	0	-0.006	0.004	29.195	0.002	0.002	0.000	0.000	0.000	0.000
153	A	252	VAL	0	0.007	-0.001	29.058	0.003	0.003	0.000	0.000	0.000	0.000
154	A	253	GLY	0	0.056	0.018	32.084	0.000	0.000	0.000	0.000	0.000	0.000
155	A	254	GLU	-1	-0.842	-0.917	34.370	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	255	VAL	0	0.000	-0.020	36.895	0.000	0.000	0.000	0.000	0.000	0.000
157	A	256	ASP	-1	-0.874	-0.934	38.851	0.000	0.000	0.000	0.000	0.000	0.000
158	A	257	ILE	0	-0.059	-0.030	40.204	0.002	0.002	0.000	0.000	0.000	0.000
159	A	258	LEU	0	-0.045	-0.013	34.373	0.004	0.004	0.000	0.000	0.000	0.000
160	A	259	ASP	-1	-0.828	-0.906	36.130	0.025	0.025	0.000	0.000	0.000	0.000
161	A	260	ARG	1	0.742	0.855	31.024	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	261	PRO	0	-0.043	-0.033	28.066	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	262	ILE	0	0.010	0.005	29.544	0.007	0.007	0.000	0.000	0.000	0.000
164	A	263	VAL	0	0.016	-0.001	23.510	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	264	ALA	0	-0.027	-0.009	25.570	0.013	0.013	0.000	0.000	0.000	0.000
166	A	265	PHE	0	-0.005	0.013	20.594	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	266	VAL	0	0.006	-0.012	24.040	0.014	0.014	0.000	0.000	0.000	0.000
168	A	267	ARG	1	0.782	0.867	19.009	0.050	0.050	0.000	0.000	0.000	0.000
169	A	268	LEU	0	-0.030	-0.015	25.016	0.012	0.012	0.000	0.000	0.000	0.000
170	A	269	SER	0	0.034	-0.002	27.186	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	270	PRO	0	-0.013	0.019	28.229	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	271	ALA	0	0.022	0.004	29.620	0.002	0.002	0.000	0.000	0.000	0.000
173	A	272	VAL	0	0.006	-0.005	31.136	0.004	0.004	0.000	0.000	0.000	0.000
174	A	273	LEU	0	-0.043	0.001	34.405	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	274	LEU	0	0.009	0.016	33.614	0.005	0.005	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.004	-0.016	37.524	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	276	GLY	0	-0.018	-0.014	40.900	0.002	0.002	0.000	0.000	0.000	0.000
178	A	277	LEU	0	0.012	0.020	33.851	0.000	0.000	0.000	0.000	0.000	0.000
179	A	278	THR	0	0.019	0.013	34.284	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	279	GLU	-1	-0.827	-0.875	36.642	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	280	VAL	0	-0.031	-0.026	36.614	0.002	0.002	0.000	0.000	0.000	0.000
182	A	281	PRO	0	-0.064	-0.032	37.100	0.000	0.000	0.000	0.000	0.000	0.000
183	A	282	ILE	0	0.007	0.005	32.289	0.000	0.000	0.000	0.000	0.000	0.000
184	A	283	PRO	0	-0.021	-0.010	32.428	0.002	0.002	0.000	0.000	0.000	0.000
185	A	284	THR	0	0.016	-0.005	30.291	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	285	ARG	1	0.730	0.842	25.238	0.074	0.074	0.000	0.000	0.000	0.000
187	A	286	PHE	0	0.023	-0.002	21.426	0.005	0.005	0.000	0.000	0.000	0.000
188	A	287	LEU	0	-0.023	-0.012	26.248	0.002	0.002	0.000	0.000	0.000	0.000
189	A	288	PHE	0	0.022	0.007	22.951	0.000	0.000	0.000	0.000	0.000	0.000
190	A	289	ILE	0	-0.009	-0.004	26.740	0.000	0.000	0.000	0.000	0.000	0.000
191	A	290	LEU	0	-0.001	0.003	26.699	0.004	0.004	0.000	0.000	0.000	0.000
192	A	291	LEU	0	-0.006	0.007	29.333	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	292	GLY	0	0.068	0.015	31.982	0.005	0.005	0.000	0.000	0.000	0.000
194	A	293	PRO	0	-0.021	0.020	33.273	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	294	VAL	0	0.020	-0.008	35.942	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	295	GLY	0	-0.023	-0.013	37.628	0.002	0.002	0.000	0.000	0.000	0.000
197	A	296	LYS	1	0.856	0.934	31.019	0.016	0.016	0.000	0.000	0.000	0.000
198	A	297	GLY	0	0.057	0.028	32.724	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	298	GLN	0	-0.011	-0.018	33.944	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	299	GLN	0	-0.015	-0.009	28.181	0.002	0.002	0.000	0.000	0.000	0.000
201	A	300	TYR	0	0.048	0.023	28.762	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	301	HIS	1	0.877	0.948	29.383	0.068	0.068	0.000	0.000	0.000	0.000
203	A	302	GLU	-1	-0.819	-0.912	27.459	-0.110	-0.110	0.000	0.000	0.000	0.000
204	A	303	ILE	0	-0.035	-0.003	23.914	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	304	GLY	0	0.022	0.007	25.082	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	305	ARG	1	0.742	0.822	26.482	0.114	0.114	0.000	0.000	0.000	0.000
207	A	306	SER	0	-0.001	-0.011	21.914	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	307	MET	0	-0.011	0.010	20.163	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	308	ALA	0	0.019	0.000	22.604	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	309	THR	0	-0.010	-0.025	22.311	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	310	ILE	0	-0.008	0.022	15.598	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	311	MET	0	-0.032	-0.009	19.000	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	312	THR	0	-0.134	-0.073	21.190	0.003	0.003	0.000	0.000	0.000	0.000
214	A	313	ASP	-1	-0.827	-0.916	15.806	-0.422	-0.422	0.000	0.000	0.000	0.000
215	A	314	GLU	-1	-0.868	-0.930	17.787	-0.233	-0.233	0.000	0.000	0.000	0.000
216	A	315	ILE	0	0.066	0.043	11.409	0.027	0.027	0.000	0.000	0.000	0.000
217	A	316	PHE	0	0.011	-0.002	13.888	0.013	0.013	0.000	0.000	0.000	0.000
218	A	317	HIS	1	0.831	0.909	15.247	0.274	0.274	0.000	0.000	0.000	0.000
219	A	318	ASP	-1	-0.892	-0.956	15.581	-0.254	-0.254	0.000	0.000	0.000	0.000
220	A	319	VAL	0	-0.038	-0.015	11.879	0.030	0.030	0.000	0.000	0.000	0.000
221	A	320	ALA	0	0.004	0.003	14.707	0.053	0.053	0.000	0.000	0.000	0.000
222	A	321	TYR	0	-0.070	-0.064	17.885	0.036	0.036	0.000	0.000	0.000	0.000
223	A	322	LYS	1	0.806	0.903	15.658	0.226	0.226	0.000	0.000	0.000	0.000
224	A	323	ALA	0	-0.063	-0.005	15.000	0.023	0.023	0.000	0.000	0.000	0.000
225	A	324	LYS	1	0.822	0.887	15.125	0.042	0.042	0.000	0.000	0.000	0.000
226	A	325	GLU	-1	-0.947	-0.968	13.168	0.343	0.343	0.000	0.000	0.000	0.000
227	A	326	ARG	1	0.853	0.901	15.161	-0.140	-0.140	0.000	0.000	0.000	0.000
228	A	327	ASP	-1	-0.878	-0.954	10.850	0.337	0.337	0.000	0.000	0.000	0.000
229	A	328	ASP	-1	-0.785	-0.887	10.794	-0.091	-0.091	0.000	0.000	0.000	0.000
230	A	329	LEU	0	-0.010	-0.009	11.806	-0.135	-0.135	0.000	0.000	0.000	0.000
231	A	330	LEU	0	-0.040	-0.014	11.679	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	331	ALA	0	0.015	0.013	7.504	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	332	GLY	0	0.031	0.023	8.966	-0.212	-0.212	0.000	0.000	0.000	0.000
234	A	333	ILE	0	-0.041	-0.029	11.341	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	334	ASP	-1	-0.823	-0.884	8.484	-0.378	-0.378	0.000	0.000	0.000	0.000
236	A	335	GLU	-1	-0.963	-0.974	7.666	-1.020	-1.020	0.000	0.000	0.000	0.000
237	A	336	PHE	0	0.075	0.029	9.110	0.076	0.076	0.000	0.000	0.000	0.000
238	A	337	LEU	0	-0.064	-0.048	12.299	0.055	0.055	0.000	0.000	0.000	0.000
239	A	338	ASP	-1	-0.972	-0.972	7.539	-1.180	-1.180	0.000	0.000	0.000	0.000
240	A	339	GLN	0	-0.072	-0.040	10.793	0.064	0.064	0.000	0.000	0.000	0.000
241	A	340	VAL	0	-0.057	0.005	12.989	0.074	0.074	0.000	0.000	0.000	0.000
242	A	341	THR	0	-0.022	-0.015	16.436	0.008	0.008	0.000	0.000	0.000	0.000
243	A	342	VAL	0	-0.015	-0.011	18.773	0.020	0.020	0.000	0.000	0.000	0.000
244	A	343	LEU	0	-0.005	-0.007	21.323	0.007	0.007	0.000	0.000	0.000	0.000
245	A	344	PRO	0	-0.035	-0.011	24.717	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:PRO)