FMO DATABASE

FMODB ID: MN8LZ

Calculation Name: 1JY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JY5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M7C7

Base Structure: X-ray

Registration Date: 2023-09-23

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2363141.652614
FMO2-HF: Nuclear repulsion	2280239.075232
FMO2-HF: Total energy	-82902.577382
FMO2-MP2: Total energy	-83135.920069

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:HIS)

Summations of interaction energy for fragment #1(A:2:HIS)

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.
-26.991	-16.781	5.531	-5.588	-10.151	-0.009

Interaction energy analysis for fragmet #1(A:2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.004

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	4	GLU	-1	-0.886	-0.924	2.213	-17.863	-14.391	2.345	-2.673	-3.144	-0.012
4	A	5	PHE	0	-0.026	-0.011	4.202	0.273	0.634	-0.001	-0.037	-0.323	0.000
5	A	6	ASP	-1	-0.768	-0.881	5.326	-2.705	-2.667	-0.001	-0.001	-0.035	0.000
6	A	7	TYR	0	-0.028	-0.013	8.939	0.537	0.537	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.026	0.009	9.314	-0.391	-0.391	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.024	0.010	12.008	0.238	0.238	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.044	-0.016	14.216	0.026	0.026	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.010	0.005	16.738	0.041	0.041	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.005	-0.008	18.521	0.053	0.053	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.021	-0.012	21.943	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	TRP	0	-0.027	-0.016	24.382	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.088	0.018	28.122	0.013	0.013	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.029	-0.018	29.645	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.046	-0.050	29.699	0.017	0.017	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.911	-0.960	26.619	-0.142	-0.142	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.151	-0.059	29.767	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.045	0.031	33.119	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.053	-0.031	35.262	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.018	-0.012	33.172	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.910	0.958	33.708	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.746	-0.869	31.780	0.017	0.017	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.040	-0.050	35.158	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.083	-0.014	28.049	0.014	0.014	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.041	0.013	32.559	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.026	0.006	26.699	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.009	-0.001	28.634	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.036	0.012	29.089	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.081	-0.033	33.282	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.921	0.970	29.144	0.031	0.031	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.005	-0.008	35.782	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.991	-0.986	36.630	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.050	-0.013	31.860	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.909	-0.952	35.171	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.088	-0.036	33.173	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.089	0.037	31.005	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	40	PHE	0	-0.014	-0.013	25.544	0.004	0.004	0.000	0.000	0.000	0.000
39	A	41	THR	0	0.016	0.060	24.485	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.002	-0.012	18.481	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.864	0.959	18.026	0.253	0.253	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.011	-0.014	15.451	0.064	0.064	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.006	0.030	11.894	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	46	TRP	0	-0.063	-0.061	10.412	0.098	0.098	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.003	0.023	5.847	0.027	0.027	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.773	-0.901	7.735	-2.045	-2.045	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.068	-0.062	2.247	-1.612	0.729	0.536	-1.179	-1.698	-0.008
48	A	50	ASP	-1	-0.879	-0.971	8.502	-1.534	-1.534	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.976	-0.967	10.301	-1.748	-1.748	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.005	0.001	12.141	0.249	0.249	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.092	-0.050	8.688	0.080	0.080	0.000	0.000	0.000	0.000
52	A	54	TRP	0	-0.048	-0.037	7.013	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.048	0.004	2.636	-0.139	1.163	0.525	-0.480	-1.347	0.003
54	A	56	SER	0	-0.007	-0.041	4.709	0.309	0.448	-0.001	-0.012	-0.126	0.000
55	A	57	CYS	0	-0.096	-0.042	6.734	0.604	0.604	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.063	0.003	3.257	-1.405	0.431	2.128	-0.972	-2.992	0.009
57	A	59	GLU	-1	-0.907	-0.952	4.511	1.753	1.959	-0.001	-0.027	-0.178	0.000
58	A	60	GLY	0	0.045	0.009	6.306	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.060	-0.016	8.984	-0.153	-0.153	0.000	0.000	0.000	0.000
60	A	62	LYS	1	1.000	0.995	12.427	-0.689	-0.689	0.000	0.000	0.000	0.000
61	A	63	TYR	0	0.036	0.002	14.530	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.863	-0.942	16.354	0.341	0.341	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.003	-0.004	19.250	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.074	-0.044	21.708	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.938	-0.962	17.985	0.275	0.275	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.022	-0.010	18.181	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.023	0.024	21.164	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.034	-0.022	24.134	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.003	0.007	20.074	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.033	-0.011	24.149	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	73	ASN	0	0.002	-0.010	25.740	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.859	-0.932	24.997	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.015	-0.009	19.935	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.034	-0.006	23.654	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.919	0.962	26.659	0.099	0.099	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.009	-0.017	24.627	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	TRP	0	-0.007	0.010	15.247	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.020	0.003	22.755	0.025	0.025	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.039	0.038	24.023	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.027	-0.044	25.119	0.011	0.011	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.002	-0.011	26.659	0.002	0.002	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.079	-0.011	27.579	0.020	0.020	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.004	-0.009	23.868	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.044	0.028	20.039	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.047	-0.027	19.456	0.040	0.040	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.033	0.003	14.168	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.013	0.017	13.343	0.093	0.093	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.031	-0.011	16.302	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.030	-0.018	18.648	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.840	-0.927	17.460	0.431	0.431	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.038	-0.028	20.502	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.015	-0.020	21.182	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.781	-0.897	19.789	0.014	0.014	0.000	0.000	0.000	0.000
94	A	98	LEU	0	0.010	0.007	17.797	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.022	-0.010	16.170	0.022	0.022	0.000	0.000	0.000	0.000
96	A	100	TYR	0	-0.025	0.002	15.311	0.050	0.050	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.843	-0.947	13.663	-0.240	-0.240	0.000	0.000	0.000	0.000
98	A	102	TRP	0	-0.019	0.007	10.363	-0.110	-0.110	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.000	0.011	10.397	0.122	0.122	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.927	0.950	9.708	0.379	0.379	0.000	0.000	0.000	0.000
101	A	105	HIS	1	0.903	0.945	8.051	0.832	0.832	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.055	0.021	7.381	-0.342	-0.342	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.029	0.011	7.047	-0.366	-0.366	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.006	-0.024	3.775	-3.130	-2.722	0.002	-0.199	-0.211	-0.001
105	A	110	SER	0	-0.030	0.030	5.342	0.112	0.112	0.000	0.000	0.000	0.000
106	A	111	PRO	0	-0.034	-0.046	4.488	-1.080	-0.973	-0.001	-0.008	-0.097	0.000
107	A	112	VAL	0	-0.018	-0.006	7.698	0.238	0.238	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.012	-0.002	8.913	0.228	0.228	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.041	0.017	9.295	0.073	0.073	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.030	-0.012	11.350	0.196	0.196	0.000	0.000	0.000	0.000
111	A	116	GLN	0	0.117	0.053	12.780	-0.178	-0.178	0.000	0.000	0.000	0.000
112	A	117	TYR	0	0.059	0.036	14.118	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.905	-0.936	13.765	-0.252	-0.252	0.000	0.000	0.000	0.000
114	A	119	TYR	0	-0.007	0.005	10.764	0.008	0.008	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.006	-0.011	13.282	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.019	-0.034	16.520	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	122	THR	0	0.009	-0.005	14.931	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.020	-0.015	14.972	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.028	-0.018	17.127	0.003	0.003	0.000	0.000	0.000	0.000
120	A	125	MET	0	-0.023	0.012	18.943	0.018	0.018	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.029	-0.015	16.231	0.014	0.014	0.000	0.000	0.000	0.000
122	A	127	TYR	0	-0.051	-0.053	20.571	0.020	0.020	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.041	-0.027	22.360	0.019	0.019	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.869	0.959	23.244	0.458	0.458	0.000	0.000	0.000	0.000
125	A	130	TYR	0	-0.006	-0.018	21.740	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	ASN	0	0.105	0.061	25.223	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.052	0.008	24.695	0.009	0.009	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.000	-0.010	27.842	0.007	0.007	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.925	-0.952	30.598	-0.204	-0.204	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.052	0.035	28.323	0.006	0.006	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.044	-0.021	30.237	0.008	0.008	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.034	-0.020	33.444	0.014	0.014	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.966	-0.985	35.548	-0.195	-0.195	0.000	0.000	0.000	0.000
134	A	139	SER	0	-0.048	-0.032	35.744	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	GLY	0	-0.060	-0.022	37.800	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	TYR	0	-0.065	-0.023	35.125	0.009	0.009	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.029	0.020	35.772	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.036	0.032	35.075	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.014	0.005	37.195	0.011	0.011	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.003	-0.001	39.123	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.051	-0.036	41.187	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.038	-0.006	40.559	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.897	-0.941	39.286	-0.133	-0.133	0.000	0.000	0.000	0.000
144	A	149	TYR	0	-0.064	-0.075	36.493	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.979	0.992	36.931	0.169	0.169	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.044	0.025	30.476	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.970	-0.993	32.389	-0.243	-0.243	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.065	0.039	33.822	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.006	0.002	30.273	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	155	MET	0	-0.051	-0.026	26.456	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.015	-0.002	30.067	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.019	0.015	32.659	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	158	ILE	0	0.010	-0.001	26.365	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	159	GLN	0	0.058	0.025	27.871	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.124	-0.054	29.177	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.001	0.010	30.220	0.005	0.005	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.050	-0.032	24.213	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	163	ARG	1	0.853	0.921	26.438	0.347	0.347	0.000	0.000	0.000	0.000
159	A	164	VAL	0	0.004	0.028	22.405	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.007	-0.015	24.196	0.058	0.058	0.000	0.000	0.000	0.000
161	A	166	PRO	0	-0.030	-0.002	22.683	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.027	0.014	19.567	0.033	0.033	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.015	-0.009	22.571	0.011	0.011	0.000	0.000	0.000	0.000
164	A	169	LYS	1	0.913	0.964	20.557	0.495	0.495	0.000	0.000	0.000	0.000
165	A	170	CYS	0	-0.031	0.004	25.071	0.030	0.030	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.978	1.011	27.930	0.119	0.119	0.000	0.000	0.000	0.000
167	A	172	SER	0	-0.013	-0.017	29.949	0.016	0.016	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.986	-1.011	33.123	-0.154	-0.154	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.002	0.031	32.846	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.035	0.004	28.265	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.911	-0.941	25.246	-0.183	-0.183	0.000	0.000	0.000	0.000
172	A	177	GLN	0	0.010	0.011	19.806	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	178	VAL	0	-0.001	0.011	23.343	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.068	-0.048	18.181	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.045	0.024	19.318	0.020	0.020	0.000	0.000	0.000	0.000
176	A	181	CYS	0	-0.034	0.004	16.141	-0.163	-0.163	0.000	0.000	0.000	0.000
177	A	182	PHE	0	0.027	-0.004	15.243	0.137	0.137	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.657	-0.770	14.107	-1.239	-1.239	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.837	0.894	8.724	3.046	3.046	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.140	-0.081	12.741	0.108	0.108	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.043	-0.033	14.640	0.139	0.139	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.096	-0.049	16.908	0.208	0.208	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.042	-0.009	18.408	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.009	-0.009	14.853	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.838	-0.925	19.758	-0.584	-0.584	0.000	0.000	0.000	0.000
186	A	192	PRO	0	0.048	0.028	14.329	0.086	0.086	0.000	0.000	0.000	0.000
187	A	193	SER	0	0.008	0.004	17.497	0.077	0.077	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.033	-0.031	19.656	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.038	-0.005	21.665	0.033	0.033	0.000	0.000	0.000	0.000
190	A	196	SER	0	0.014	-0.003	24.670	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	197	THR	0	-0.030	-0.024	24.815	0.014	0.014	0.000	0.000	0.000	0.000
192	A	199	PRO	0	0.031	0.024	30.107	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	200	SER	0	-0.011	-0.019	33.653	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.050	-0.027	35.892	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.077	0.043	32.145	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	203	SER	0	0.057	0.029	34.943	0.005	0.005	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.004	0.000	31.944	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	205	PRO	0	0.024	0.030	33.729	0.009	0.009	0.000	0.000	0.000	0.000
199	A	206	ILE	0	0.036	0.015	34.922	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.859	0.932	32.392	0.093	0.093	0.000	0.000	0.000	0.000
201	A	208	ASN	0	-0.009	0.001	36.116	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:HIS)