FMO DATABASE

FMODB ID: MN3VZ

Calculation Name: 5JFQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JFQ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A7

Base Structure: X-ray

Registration Date: 2023-09-20

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4767897.077783
FMO2-HF: Nuclear repulsion	4644214.428353
FMO2-HF: Total energy	-123682.649429
FMO2-MP2: Total energy	-124043.294037

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.
-6.139	-0.966	3.95	-2.771	-6.351	-0.004

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 : -0.042 / q_NPA : -0.038

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	0	SER	0	0.023	0.006	2.772	-3.478	-0.225	0.472	-1.629	-2.096	-0.009
4	A	1	MET	0	-0.024	-0.012	2.370	-3.065	-1.201	3.479	-1.136	-4.206	0.005
5	A	2	ILE	0	0.028	0.031	4.765	-0.370	-0.314	-0.001	-0.006	-0.049	0.000
6	A	3	SER	0	0.005	-0.001	7.865	-0.134	-0.134	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.826	-0.895	7.743	0.163	0.163	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.034	-0.001	6.095	-0.194	-0.194	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.009	0.002	9.592	-0.098	-0.098	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.791	0.877	12.461	-0.275	-0.275	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.879	-0.926	11.394	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	9	ARG	1	0.811	0.870	9.516	0.008	0.008	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.035	0.004	15.055	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	11	LYS	1	0.756	0.872	16.765	0.133	0.133	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.024	0.020	17.605	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.012	-0.003	19.342	0.002	0.002	0.000	0.000	0.000	0.000
17	A	14	ASN	0	-0.005	0.011	20.912	0.005	0.005	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.737	-0.850	20.411	-0.118	-0.118	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.790	0.868	23.618	0.069	0.069	0.000	0.000	0.000	0.000
20	A	17	ILE	0	0.025	0.017	24.846	0.003	0.003	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.929	-0.965	25.835	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.904	-0.930	27.901	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.027	-0.026	28.189	0.001	0.001	0.000	0.000	0.000	0.000
24	A	21	LEU	0	-0.002	0.013	29.510	0.003	0.003	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.862	0.938	32.011	0.036	0.036	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.724	-0.854	34.656	0.005	0.005	0.000	0.000	0.000	0.000
27	A	24	GLN	0	-0.030	-0.011	37.214	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.835	-0.915	40.596	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	26	PRO	0	-0.026	-0.029	43.862	0.000	0.000	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.876	-0.946	42.817	0.003	0.003	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.027	0.015	42.434	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.031	-0.009	42.307	0.002	0.002	0.000	0.000	0.000	0.000
33	A	30	TYR	0	-0.005	-0.014	38.069	0.002	0.002	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.795	0.907	38.088	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	32	ALA	0	0.014	0.009	37.754	0.002	0.002	0.000	0.000	0.000	0.000
36	A	33	ALA	0	0.022	0.009	37.057	0.003	0.003	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.751	0.831	33.443	0.002	0.002	0.000	0.000	0.000	0.000
38	A	35	HIS	0	-0.091	-0.033	32.986	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	36	TYR	0	-0.024	-0.065	30.511	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.025	0.020	28.334	0.003	0.003	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.746	0.865	28.213	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	39	ALA	0	-0.043	-0.005	29.509	0.000	0.000	0.000	0.000	0.000	0.000
43	A	40	GLY	0	-0.009	0.020	25.595	0.007	0.007	0.000	0.000	0.000	0.000
44	A	41	GLY	0	0.057	0.010	23.978	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.904	0.931	19.320	-0.147	-0.147	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.800	0.895	18.922	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	44	LEU	0	0.044	0.028	17.087	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.944	0.983	18.666	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.021	0.015	20.729	0.002	0.002	0.000	0.000	0.000	0.000
50	A	47	VAL	0	0.012	-0.001	14.652	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	48	ILE	0	0.009	0.009	16.457	0.014	0.014	0.000	0.000	0.000	0.000
52	A	49	THR	0	-0.020	-0.024	17.675	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	50	LEU	0	-0.073	-0.033	16.759	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	51	LEU	0	0.015	-0.005	11.693	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	52	SER	0	-0.014	-0.020	15.008	0.013	0.013	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.013	-0.006	17.574	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.833	-0.866	11.269	0.075	0.075	0.000	0.000	0.000	0.000
58	A	55	ALA	0	-0.010	-0.010	13.845	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.035	-0.002	14.897	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.004	0.002	16.983	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.914	-0.950	18.161	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.820	-0.891	18.532	-0.135	-0.135	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.033	0.009	13.676	0.015	0.015	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.819	0.871	19.238	0.165	0.165	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.790	0.890	21.397	0.066	0.066	0.000	0.000	0.000	0.000
66	A	63	ALA	0	0.005	0.005	21.147	0.008	0.008	0.000	0.000	0.000	0.000
67	A	64	ILE	0	-0.004	0.002	21.026	0.012	0.012	0.000	0.000	0.000	0.000
68	A	65	HIS	0	0.057	0.037	23.474	0.007	0.007	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.058	0.024	25.517	0.005	0.005	0.000	0.000	0.000	0.000
70	A	67	ALA	0	-0.025	-0.004	22.114	0.008	0.008	0.000	0.000	0.000	0.000
71	A	68	ILE	0	0.018	0.002	24.075	0.008	0.008	0.000	0.000	0.000	0.000
72	A	69	ALA	0	0.001	0.039	26.388	0.004	0.004	0.000	0.000	0.000	0.000
73	A	70	ILE	0	0.031	0.008	25.087	0.004	0.004	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.799	-0.895	24.760	0.068	0.068	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.046	-0.029	26.735	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	VAL	0	0.020	0.005	30.220	0.000	0.000	0.000	0.000	0.000	0.000
77	A	74	HIS	0	-0.033	-0.019	25.320	0.006	0.006	0.000	0.000	0.000	0.000
78	A	75	ASN	0	-0.038	-0.033	27.634	0.000	0.000	0.000	0.000	0.000	0.000
79	A	76	PHE	0	-0.007	-0.004	31.110	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.044	-0.034	31.529	0.001	0.001	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.015	0.012	28.702	0.000	0.000	0.000	0.000	0.000	0.000
82	A	79	VAL	0	-0.034	-0.013	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	80	HIS	0	-0.059	-0.050	36.441	0.000	0.000	0.000	0.000	0.000	0.000
84	A	81	ASP	-1	-0.791	-0.892	33.866	0.050	0.050	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.772	-0.855	35.435	0.046	0.046	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.139	-0.075	37.993	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	84	MET	0	-0.082	-0.036	40.156	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.829	-0.908	37.365	0.051	0.051	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.922	-0.931	40.058	0.032	0.032	0.000	0.000	0.000	0.000
90	A	87	ASP	-1	-0.801	-0.887	38.906	0.046	0.046	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.967	-1.015	39.457	0.037	0.037	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.011	0.000	32.456	0.001	0.001	0.000	0.000	0.000	0.000
93	A	90	ARG	1	0.801	0.890	36.464	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	91	ARG	1	0.789	0.873	33.223	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	92	GLY	0	0.021	0.044	32.852	0.006	0.006	0.000	0.000	0.000	0.000
96	A	93	VAL	0	-0.017	-0.028	31.071	0.004	0.004	0.000	0.000	0.000	0.000
97	A	94	LYS	1	0.890	0.962	33.888	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	95	THR	0	0.046	0.018	36.306	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.030	0.015	36.570	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	97	HIS	0	0.066	0.048	39.116	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.027	-0.012	40.898	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.095	-0.055	38.348	0.000	0.000	0.000	0.000	0.000	0.000
103	A	100	PHE	0	0.003	0.004	39.050	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	101	GLY	0	0.012	0.032	44.165	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	102	ILE	0	0.089	0.030	44.606	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	PRO	0	-0.007	-0.009	44.998	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	THR	0	-0.015	-0.023	43.629	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.017	0.014	40.856	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	106	ILE	0	0.040	0.028	40.918	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	LEU	0	0.018	0.007	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	ALA	0	0.004	0.014	39.043	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.033	0.019	37.409	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.839	-0.935	37.898	0.018	0.018	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.097	-0.057	38.949	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.012	-0.003	33.142	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	113	TYR	0	-0.017	-0.010	35.368	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	ALA	0	-0.014	-0.006	36.906	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.691	-0.829	35.154	0.000	0.000	0.000	0.000	0.000	0.000
119	A	116	ALA	0	-0.010	0.006	32.523	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.021	-0.023	32.916	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.938	-0.953	35.345	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.030	0.014	29.713	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.013	-0.002	29.677	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.081	-0.051	31.700	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.051	-0.013	31.815	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.030	-0.033	28.843	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.840	-0.899	27.481	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	125	ALA	0	-0.010	-0.012	28.192	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.003	0.008	30.227	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	127	PRO	0	0.059	0.025	33.383	0.004	0.004	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-0.864	-0.946	35.182	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	129	ASN	0	0.023	0.019	30.953	0.008	0.008	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.021	0.028	31.985	0.005	0.005	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.020	-0.005	33.550	0.004	0.004	0.000	0.000	0.000	0.000
135	A	132	ARG	1	0.828	0.910	29.661	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.021	0.008	30.596	0.004	0.004	0.000	0.000	0.000	0.000
137	A	134	VAL	0	0.020	0.002	32.092	0.004	0.004	0.000	0.000	0.000	0.000
138	A	135	SER	0	-0.044	-0.008	34.970	0.003	0.003	0.000	0.000	0.000	0.000
139	A	136	LYS	1	0.845	0.894	30.984	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	137	LEU	0	0.039	0.014	29.948	0.004	0.004	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.026	0.019	32.809	0.002	0.002	0.000	0.000	0.000	0.000
142	A	139	ARG	1	0.809	0.887	35.455	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	140	VAL	0	0.035	0.012	30.077	0.002	0.002	0.000	0.000	0.000	0.000
144	A	141	CYS	0	-0.016	-0.003	33.501	0.003	0.003	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.014	0.000	35.068	0.001	0.001	0.000	0.000	0.000	0.000
146	A	143	GLU	-1	-0.816	-0.897	34.350	0.045	0.045	0.000	0.000	0.000	0.000
147	A	144	ILE	0	0.044	0.027	31.018	0.002	0.002	0.000	0.000	0.000	0.000
148	A	145	CYS	0	-0.079	-0.030	34.669	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.817	-0.894	38.250	0.034	0.034	0.000	0.000	0.000	0.000
150	A	147	GLY	0	0.033	0.007	35.380	0.000	0.000	0.000	0.000	0.000	0.000
151	A	148	GLN	0	0.094	0.049	36.426	0.004	0.004	0.000	0.000	0.000	0.000
152	A	149	PHE	0	-0.058	-0.021	37.557	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	150	MET	0	-0.054	-0.030	38.143	0.000	0.000	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.840	-0.921	35.048	0.060	0.060	0.000	0.000	0.000	0.000
155	A	152	MET	0	0.005	0.001	38.199	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	153	SER	0	-0.103	-0.065	41.332	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	154	PHE	0	-0.013	-0.026	36.905	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.790	-0.892	39.818	0.053	0.053	0.000	0.000	0.000	0.000
159	A	156	GLU	-1	-0.989	-0.973	42.780	0.034	0.034	0.000	0.000	0.000	0.000
160	A	157	ARG	1	0.702	0.809	43.597	-0.044	-0.044	0.000	0.000	0.000	0.000
161	A	158	ASP	-1	-0.900	-0.945	44.557	0.040	0.040	0.000	0.000	0.000	0.000
162	A	159	SER	0	-0.061	-0.030	44.440	0.002	0.002	0.000	0.000	0.000	0.000
163	A	160	VAL	0	0.013	0.012	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.034	0.025	40.519	0.002	0.002	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.698	-0.826	33.013	0.074	0.074	0.000	0.000	0.000	0.000
166	A	163	SER	0	-0.031	-0.027	35.586	0.002	0.002	0.000	0.000	0.000	0.000
167	A	164	GLU	-1	-0.791	-0.862	36.622	0.044	0.044	0.000	0.000	0.000	0.000
168	A	165	TYR	0	0.045	0.005	30.861	0.002	0.002	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.032	-0.012	30.330	0.003	0.003	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.822	-0.906	32.210	0.054	0.054	0.000	0.000	0.000	0.000
171	A	168	MET	0	-0.030	0.012	33.996	0.000	0.000	0.000	0.000	0.000	0.000
172	A	169	VAL	0	0.071	0.031	28.833	0.001	0.001	0.000	0.000	0.000	0.000
173	A	170	ARG	1	0.701	0.820	29.621	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	171	LYS	1	0.782	0.891	30.429	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	172	LYS	1	0.830	0.910	31.665	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	173	THR	0	-0.044	-0.026	25.942	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	174	GLY	0	-0.013	-0.006	26.250	0.005	0.005	0.000	0.000	0.000	0.000
178	A	175	VAL	0	-0.008	-0.009	26.384	0.004	0.004	0.000	0.000	0.000	0.000
179	A	176	LEU	0	0.018	0.010	26.950	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	177	ILE	0	-0.016	0.012	21.337	0.001	0.001	0.000	0.000	0.000	0.000
181	A	178	GLY	0	0.022	0.019	23.060	0.006	0.006	0.000	0.000	0.000	0.000
182	A	179	ILE	0	0.013	0.010	24.689	0.000	0.000	0.000	0.000	0.000	0.000
183	A	180	SER	0	-0.082	-0.040	22.021	0.000	0.000	0.000	0.000	0.000	0.000
184	A	181	ALA	0	0.072	0.048	20.663	0.001	0.001	0.000	0.000	0.000	0.000
185	A	182	SER	0	0.017	0.015	21.602	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	183	ILE	0	0.027	0.010	24.298	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	184	PRO	0	0.006	0.005	21.020	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	185	ALA	0	0.021	0.005	23.302	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	186	VAL	0	-0.091	-0.035	24.678	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	187	LEU	0	-0.008	-0.012	26.594	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	188	PHE	0	-0.033	-0.032	23.280	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	189	GLY	0	-0.023	-0.005	26.498	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	190	LYS	1	0.841	0.938	21.807	0.008	0.008	0.000	0.000	0.000	0.000
194	A	191	ASP	-1	-0.802	-0.882	26.234	0.021	0.021	0.000	0.000	0.000	0.000
195	A	192	GLU	-1	-0.901	-0.969	27.288	0.024	0.024	0.000	0.000	0.000	0.000
196	A	193	SER	0	-0.107	-0.060	26.612	0.006	0.006	0.000	0.000	0.000	0.000
197	A	194	VAL	0	0.054	0.022	21.809	0.009	0.009	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.784	-0.878	23.426	0.038	0.038	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.872	0.917	25.485	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	197	ALA	0	0.004	0.022	21.605	0.006	0.006	0.000	0.000	0.000	0.000
201	A	198	LEU	0	0.036	0.008	18.367	0.013	0.013	0.000	0.000	0.000	0.000
202	A	199	TRP	0	-0.019	-0.004	21.824	0.009	0.009	0.000	0.000	0.000	0.000
203	A	200	ASN	0	-0.008	-0.016	24.087	0.000	0.000	0.000	0.000	0.000	0.000
204	A	201	TYR	0	-0.004	-0.004	15.205	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	202	GLY	0	0.011	0.020	21.137	0.012	0.012	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.000	-0.007	22.375	0.001	0.001	0.000	0.000	0.000	0.000
207	A	204	TYR	0	-0.030	-0.015	22.892	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	205	SER	0	0.006	-0.008	19.171	0.011	0.011	0.000	0.000	0.000	0.000
209	A	206	GLY	0	-0.025	-0.022	20.988	0.006	0.006	0.000	0.000	0.000	0.000
210	A	207	ILE	0	0.014	0.005	23.659	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	208	GLY	0	0.028	0.012	22.630	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	209	PHE	0	-0.028	-0.019	19.798	0.006	0.006	0.000	0.000	0.000	0.000
213	A	210	GLN	0	0.007	0.001	22.326	0.000	0.000	0.000	0.000	0.000	0.000
214	A	211	ILE	0	0.031	0.018	25.959	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	212	HIS	0	-0.006	-0.006	20.287	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.849	-0.922	23.916	0.134	0.134	0.000	0.000	0.000	0.000
217	A	214	ASP	-1	-0.765	-0.865	25.519	0.086	0.086	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.005	0.014	25.649	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	216	LEU	0	-0.092	-0.034	21.981	0.004	0.004	0.000	0.000	0.000	0.000
220	A	217	ASP	-1	-0.796	-0.891	26.134	0.088	0.088	0.000	0.000	0.000	0.000
221	A	218	ILE	0	0.008	0.001	29.213	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	219	SER	0	-0.031	-0.011	25.340	0.000	0.000	0.000	0.000	0.000	0.000
223	A	220	GLY	0	0.028	0.030	23.908	0.012	0.012	0.000	0.000	0.000	0.000
224	A	221	LYS	1	0.898	0.921	18.739	-0.233	-0.233	0.000	0.000	0.000	0.000
225	A	222	GLY	0	0.038	0.038	24.750	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	223	LYS	1	0.956	0.971	25.573	-0.138	-0.138	0.000	0.000	0.000	0.000
227	A	224	ILE	0	-0.042	-0.019	29.219	0.006	0.006	0.000	0.000	0.000	0.000
228	A	225	GLY	0	0.001	0.026	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	226	LYS	1	0.792	0.890	30.150	-0.097	-0.097	0.000	0.000	0.000	0.000
230	A	227	ASP	-1	-0.877	-0.944	31.748	0.084	0.084	0.000	0.000	0.000	0.000
231	A	228	TRP	0	-0.073	-0.043	26.890	0.007	0.007	0.000	0.000	0.000	0.000
232	A	229	GLY	0	0.029	0.008	33.128	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	230	SER	0	-0.066	-0.044	34.173	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	231	ASP	-1	-0.772	-0.906	32.208	0.081	0.081	0.000	0.000	0.000	0.000
235	A	232	ILE	0	-0.026	-0.007	35.311	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	233	LEU	0	-0.040	-0.027	37.939	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	234	GLU	-1	-0.878	-0.927	36.830	0.058	0.058	0.000	0.000	0.000	0.000
238	A	235	GLY	0	0.030	0.035	39.900	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.871	0.932	30.860	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	237	LYS	1	0.811	0.905	36.906	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	238	THR	0	-0.022	-0.008	32.325	0.000	0.000	0.000	0.000	0.000	0.000
242	A	239	LEU	0	0.015	0.008	29.979	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	240	ILE	0	-0.028	-0.015	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	241	VAL	0	0.030	0.013	33.819	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	242	ILE	0	-0.003	0.010	36.323	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	243	LYS	1	0.792	0.892	35.010	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	244	ALA	0	0.017	0.002	37.359	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	245	PHE	0	0.014	0.000	39.412	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	246	GLU	-1	-0.994	-0.990	38.974	0.056	0.056	0.000	0.000	0.000	0.000
250	A	247	GLU	-1	-0.903	-0.944	39.802	0.061	0.061	0.000	0.000	0.000	0.000
251	A	248	GLY	0	-0.049	-0.006	43.290	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	249	ILE	0	-0.074	-0.056	40.371	0.000	0.000	0.000	0.000	0.000	0.000
253	A	250	GLU	-1	-0.939	-0.982	43.607	0.049	0.049	0.000	0.000	0.000	0.000
254	A	251	LEU	0	-0.011	-0.003	39.245	0.000	0.000	0.000	0.000	0.000	0.000
255	A	252	GLU	-1	-0.934	-0.962	43.694	0.052	0.052	0.000	0.000	0.000	0.000
256	A	253	THR	0	-0.142	-0.094	42.151	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	254	PHE	0	0.057	0.015	40.154	0.002	0.002	0.000	0.000	0.000	0.000
258	A	255	GLY	0	0.074	0.049	43.662	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	256	LYS	1	0.704	0.854	40.061	-0.052	-0.052	0.000	0.000	0.000	0.000
260	A	264	LEU	0	0.068	0.040	37.747	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.870	-0.951	36.399	0.084	0.084	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.798	0.901	39.204	-0.067	-0.067	0.000	0.000	0.000	0.000
263	A	267	ASP	-1	-0.682	-0.801	39.787	0.058	0.058	0.000	0.000	0.000	0.000
264	A	268	ILE	0	0.031	0.009	33.842	0.002	0.002	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.798	0.866	35.684	-0.073	-0.073	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.854	0.914	37.317	-0.057	-0.057	0.000	0.000	0.000	0.000
267	A	271	LEU	0	0.055	0.036	34.859	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	PHE	0	-0.038	-0.020	29.310	0.004	0.004	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.867	-0.905	34.349	0.075	0.075	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.081	-0.017	37.551	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.022	0.014	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	276	ALA	0	0.034	0.010	32.909	0.003	0.003	0.000	0.000	0.000	0.000
273	A	277	VAL	0	-0.017	-0.012	29.065	0.003	0.003	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.847	-0.926	27.923	0.123	0.123	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.048	-0.034	28.542	0.004	0.004	0.000	0.000	0.000	0.000
276	A	280	ALA	0	0.016	0.010	29.078	0.001	0.001	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.841	0.889	24.700	-0.128	-0.128	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.911	-0.955	24.490	0.125	0.125	0.000	0.000	0.000	0.000
279	A	283	ARG	1	0.783	0.866	25.748	-0.078	-0.078	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.023	-0.020	23.127	0.001	0.001	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.828	0.880	16.621	-0.180	-0.180	0.000	0.000	0.000	0.000
282	A	286	GLU	-1	-0.847	-0.916	21.812	0.090	0.090	0.000	0.000	0.000	0.000
283	A	287	TYR	0	0.012	0.002	23.289	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	288	ILE	0	0.020	0.021	17.160	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.798	-0.883	17.864	0.169	0.169	0.000	0.000	0.000	0.000
286	A	290	MET	0	-0.066	-0.026	19.913	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	291	ALA	0	-0.025	0.000	19.121	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	292	LYS	1	0.779	0.856	14.234	-0.192	-0.192	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.799	0.882	16.991	-0.074	-0.074	0.000	0.000	0.000	0.000
290	A	294	ASN	0	-0.048	-0.039	19.572	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	295	LEU	0	0.017	0.010	14.019	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.869	-0.901	16.479	0.067	0.067	0.000	0.000	0.000	0.000
293	A	297	VAL	0	-0.040	-0.023	17.658	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	298	ILE	0	-0.026	0.001	15.711	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	299	ASP	-1	-0.865	-0.932	15.697	0.024	0.024	0.000	0.000	0.000	0.000
296	A	300	GLU	-1	-0.855	-0.910	8.732	0.249	0.249	0.000	0.000	0.000	0.000
297	A	301	SER	0	0.025	0.002	9.994	-0.042	-0.042	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.026	-0.021	6.178	0.092	0.092	0.000	0.000	0.000	0.000
299	A	303	SER	0	0.018	-0.020	7.249	0.257	0.257	0.000	0.000	0.000	0.000
300	A	304	ARG	1	0.839	0.931	10.474	-0.128	-0.128	0.000	0.000	0.000	0.000
301	A	305	ASN	0	-0.019	-0.032	6.499	-0.143	-0.143	0.000	0.000	0.000	0.000
302	A	306	TYR	0	-0.013	-0.007	4.883	0.102	0.102	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.008	0.007	9.183	-0.110	-0.110	0.000	0.000	0.000	0.000
304	A	308	VAL	0	0.032	0.011	10.239	-0.058	-0.058	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.807	-0.931	5.648	0.978	0.978	0.000	0.000	0.000	0.000
306	A	310	LEU	0	-0.063	-0.026	10.021	-0.052	-0.052	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.027	0.014	12.630	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.738	-0.846	12.517	0.211	0.211	0.000	0.000	0.000	0.000
309	A	313	TYR	0	-0.003	-0.004	11.826	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	314	LEU	0	-0.078	-0.051	13.850	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	315	ILE	0	0.010	0.008	17.054	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.883	-0.903	14.042	0.265	0.265	0.000	0.000	0.000	0.000
313	A	317	ARG	1	0.648	0.818	16.391	-0.178	-0.178	0.000	0.000	0.000	0.000

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