FMO DATABASE

FMODB ID: Z686N

Calculation Name: 4N4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q4A6K4

Base Structure: X-ray

Registration Date: 2023-09-19

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4420967.241659
FMO2-HF: Nuclear repulsion	4304118.221936
FMO2-HF: Total energy	-116849.019723
FMO2-MP2: Total energy	-117191.593025

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.
-8.22	-4.798	0.252	-1.577	-2.097	-0.008

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 : 0.001 / q_NPA : -0.007

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	PHE	0	0.036	0.001	3.135	-2.667	0.603	0.253	-1.572	-1.951	-0.008
4	A	5	ASP	-1	-0.799	-0.884	5.614	0.631	0.631	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.860	0.917	8.385	-2.470	-2.470	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.029	-0.016	7.188	-0.115	-0.115	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.875	0.934	9.740	-0.339	-0.339	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.049	0.023	12.657	0.082	0.082	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.056	-0.038	16.366	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.018	-0.014	13.546	0.071	0.071	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.024	0.020	18.663	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.045	-0.025	21.526	0.036	0.036	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.037	-0.009	22.949	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.012	0.006	25.217	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.009	-0.027	28.811	0.024	0.024	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.021	0.010	30.451	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.005	0.002	32.689	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.005	-0.027	36.907	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.896	0.944	40.548	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.801	-0.862	43.193	0.098	0.098	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.008	0.010	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.877	0.936	39.122	-0.107	-0.107	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.018	0.015	32.148	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.044	-0.043	36.199	0.012	0.012	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.912	0.944	33.807	-0.199	-0.199	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.026	0.004	33.207	0.015	0.015	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.093	0.051	34.319	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.023	-0.017	28.641	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.802	0.897	29.503	-0.285	-0.285	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.843	-0.921	30.266	0.169	0.169	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.013	-0.003	27.950	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.007	-0.006	24.792	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.025	0.009	26.397	0.031	0.031	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.002	0.013	28.503	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.019	-0.005	24.527	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.022	0.012	22.810	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.872	-0.929	25.010	0.240	0.240	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.830	0.904	28.029	-0.198	-0.198	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.033	0.010	26.293	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.850	0.939	24.454	-0.247	-0.247	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.029	-0.008	21.013	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.790	-0.889	16.298	0.283	0.283	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.027	0.001	16.757	0.113	0.113	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.032	-0.012	17.791	-0.078	-0.078	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.006	-0.006	16.857	0.024	0.024	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.036	0.015	19.599	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.009	-0.008	21.936	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.097	0.055	23.390	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.004	-0.020	24.015	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.030	0.011	25.925	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.002	0.021	26.513	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.780	-0.898	27.709	0.113	0.113	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.035	0.007	26.529	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.009	-0.002	28.617	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.057	-0.007	31.137	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.060	-0.005	28.659	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.003	-0.021	32.250	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.046	0.009	27.933	0.011	0.011	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.808	-0.906	30.308	0.248	0.248	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.762	-0.852	31.654	0.175	0.175	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.888	0.952	26.826	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.895	0.934	27.083	-0.231	-0.231	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.829	-0.892	27.811	0.268	0.268	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.008	-0.012	26.167	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.018	0.014	21.228	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.961	0.976	24.535	-0.260	-0.260	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.040	-0.018	26.737	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.022	-0.003	22.504	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.007	-0.007	22.521	0.019	0.019	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.874	-0.924	23.475	0.348	0.348	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.043	-0.023	26.780	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.042	0.026	19.640	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.003	0.002	23.715	0.013	0.013	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.011	-0.003	19.609	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.748	0.868	19.356	-0.311	-0.311	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.035	-0.010	18.149	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.007	0.003	12.408	0.069	0.069	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.044	-0.015	15.350	-0.139	-0.139	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.005	-0.011	13.407	0.089	0.089	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.024	0.016	16.237	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.062	-0.025	18.348	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.009	-0.002	19.351	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.008	0.015	22.070	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.049	-0.039	23.204	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.033	0.007	26.546	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.016	0.008	29.165	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.088	0.027	25.264	0.017	0.017	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.779	-0.882	26.009	0.246	0.246	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.839	-0.919	27.516	0.200	0.200	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.048	-0.030	21.927	0.018	0.018	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.785	0.854	22.722	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.898	-0.952	23.164	0.368	0.368	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.020	-0.012	23.236	0.035	0.035	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.026	0.007	18.791	0.036	0.036	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.861	0.936	19.226	-0.336	-0.336	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.006	0.009	21.748	0.032	0.032	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.004	-0.004	18.055	0.022	0.022	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.881	0.935	14.286	-1.209	-1.209	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.973	-0.972	18.248	0.551	0.551	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.055	-0.031	21.363	0.018	0.018	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.852	0.929	17.345	-0.801	-0.801	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.009	-0.002	16.440	0.014	0.014	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.826	-0.892	11.629	1.473	1.473	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.015	-0.016	11.046	0.197	0.197	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.018	0.019	12.772	-0.096	-0.096	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.037	0.017	14.210	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.037	0.017	16.687	0.013	0.013	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.014	0.011	19.483	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.036	0.018	22.013	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.006	0.014	23.430	0.007	0.007	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.033	0.013	26.483	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.006	-0.009	29.225	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.019	0.009	32.619	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.016	-0.011	31.374	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.018	0.019	28.235	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.012	-0.051	28.704	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.024	0.000	21.247	0.012	0.012	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.006	-0.012	24.527	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.781	-0.854	25.599	0.025	0.025	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.019	-0.017	21.632	0.020	0.020	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.015	-0.006	19.848	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	HIS	0	-0.012	-0.003	21.031	0.021	0.021	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.035	-0.016	21.596	0.039	0.039	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.001	-0.028	17.655	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.878	-0.962	18.640	0.162	0.162	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.919	-0.940	19.746	0.256	0.256	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.015	-0.008	18.287	0.037	0.037	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.092	-0.037	15.508	0.055	0.055	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.909	0.949	17.236	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.041	0.011	19.431	0.021	0.021	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.046	0.009	18.090	0.007	0.007	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.765	-0.856	13.610	0.922	0.922	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.045	-0.023	12.657	0.202	0.202	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.012	0.000	8.215	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.004	0.014	10.355	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.023	-0.014	9.481	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.030	0.003	12.710	0.022	0.022	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.002	0.011	15.506	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.004	0.001	17.786	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.043	-0.018	18.991	0.029	0.029	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.032	0.024	22.174	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.009	-0.021	24.861	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.011	0.006	23.878	0.015	0.015	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.041	-0.020	27.847	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.027	0.023	31.223	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.009	-0.013	30.110	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.918	0.961	28.140	0.077	0.077	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.060	0.037	23.680	0.015	0.015	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.008	0.012	23.535	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.079	0.033	18.535	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.848	-0.912	18.499	-0.447	-0.447	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.072	-0.054	19.149	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.000	-0.009	15.099	0.035	0.035	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.054	0.023	15.131	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.955	0.981	14.900	0.210	0.210	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.035	-0.014	16.500	0.051	0.051	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.022	-0.003	11.163	0.050	0.050	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.925	-0.956	11.271	-0.291	-0.291	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.063	-0.003	12.744	0.085	0.085	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.867	0.905	12.201	-0.778	-0.778	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.022	-0.022	10.114	0.070	0.070	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.015	0.046	10.431	0.131	0.131	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.012	-0.006	5.611	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.039	0.014	6.931	-0.396	-0.396	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.054	-0.041	9.632	0.134	0.134	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.892	0.960	12.919	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.004	-0.045	15.469	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.019	-0.002	17.505	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.036	0.004	21.050	0.011	0.011	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.038	0.014	23.060	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.878	-0.934	23.997	-0.276	-0.276	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.061	0.017	21.805	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.004	0.014	22.046	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.032	0.009	21.444	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.014	0.001	14.950	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.779	-0.855	17.170	-0.678	-0.678	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.780	0.847	17.638	0.496	0.496	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.055	-0.025	14.784	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	180	MET	0	-0.011	0.003	11.740	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.080	-0.015	12.771	-0.179	-0.179	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.908	0.958	14.038	0.753	0.753	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.048	-0.048	10.543	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.073	0.041	8.431	0.023	0.023	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.940	-0.966	4.931	-3.812	-3.812	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.764	0.875	4.807	0.304	0.456	-0.001	-0.005	-0.146	0.000
186	A	187	LEU	0	-0.001	0.011	6.214	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.025	0.007	7.681	0.269	0.269	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.074	-0.007	11.465	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.015	0.001	13.547	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.016	-0.030	16.868	0.051	0.051	0.000	0.000	0.000	0.000
191	A	192	TRP	0	-0.028	-0.019	19.781	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.801	-0.870	22.840	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.840	-0.912	24.447	-0.080	-0.080	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.001	0.005	24.034	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.029	0.027	20.652	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.059	0.013	21.115	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.033	-0.009	22.577	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.041	0.029	19.192	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.038	-0.013	17.561	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.089	-0.040	18.060	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.015	0.003	17.535	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.009	-0.001	14.286	-0.099	-0.099	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.022	-0.005	13.194	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.953	0.953	11.216	0.710	0.710	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.061	0.053	13.197	0.121	0.121	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.026	-0.012	13.962	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.013	-0.009	15.028	0.061	0.061	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.046	0.016	18.767	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.044	-0.012	22.561	0.023	0.023	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.042	-0.001	25.926	0.013	0.013	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.059	0.027	20.955	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.078	-0.063	25.333	0.037	0.037	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.006	-0.011	27.393	0.011	0.011	0.000	0.000	0.000	0.000
214	A	215	ASN	0	0.025	0.009	28.575	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.080	0.047	24.428	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.935	0.972	25.426	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.036	0.014	27.678	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.034	0.023	23.794	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	220	ASN	0	0.033	-0.002	21.845	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.078	-0.030	24.107	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.006	0.009	24.102	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.035	0.010	19.070	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.967	0.988	22.206	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.014	0.004	24.083	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	226	TRP	0	-0.010	-0.009	18.046	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.964	-0.982	17.850	-0.264	-0.264	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.058	-0.022	21.543	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.045	-0.024	21.937	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.861	-0.924	25.535	-0.151	-0.151	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.882	0.923	25.498	0.321	0.321	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.841	-0.932	29.603	-0.189	-0.189	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.005	0.021	30.642	0.015	0.015	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.012	0.018	26.084	0.013	0.013	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.039	0.006	28.678	0.012	0.012	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.973	0.978	31.353	0.090	0.090	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.020	-0.025	29.314	0.015	0.015	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.012	-0.012	27.977	0.012	0.012	0.000	0.000	0.000	0.000
238	A	239	HIS	0	-0.015	-0.004	29.813	0.012	0.012	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.004	0.000	33.179	0.010	0.010	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.038	-0.031	26.579	0.017	0.017	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.002	-0.027	29.121	0.018	0.018	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.917	-0.941	32.108	-0.054	-0.054	0.000	0.000	0.000	0.000
243	A	244	TYR	0	-0.050	-0.039	29.459	0.013	0.013	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.021	-0.010	29.071	0.011	0.011	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.004	-0.011	32.415	0.007	0.007	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.763	-0.840	35.511	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.035	-0.016	31.598	0.008	0.008	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.058	-0.037	32.510	0.008	0.008	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.030	-0.011	35.724	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.805	0.903	38.587	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.026	0.012	37.163	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.055	0.028	29.292	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	MET	0	0.026	0.008	31.095	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.037	-0.031	33.474	0.009	0.009	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.033	-0.003	35.623	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.014	0.006	29.660	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.757	0.858	32.697	-0.113	-0.113	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.016	-0.007	35.052	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.029	0.022	34.757	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	MET	0	-0.027	-0.004	29.155	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.917	0.960	35.191	-0.082	-0.082	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.066	-0.017	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	HIS	0	-0.119	-0.064	35.854	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.010	-0.006	37.568	0.007	0.007	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.017	0.004	32.937	0.009	0.009	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.814	-0.885	36.365	0.116	0.116	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.020	-0.027	33.555	0.010	0.010	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.026	-0.006	35.165	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.089	-0.092	37.811	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	271	THR	0	0.033	0.040	35.198	0.009	0.009	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.742	0.867	35.127	-0.138	-0.138	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.978	0.986	38.082	-0.071	-0.071	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.031	0.007	37.717	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.011	-0.007	33.442	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.022	0.017	39.260	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.841	0.912	40.780	-0.071	-0.071	0.000	0.000	0.000	0.000
277	A	278	TYR	0	0.010	0.011	40.171	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.833	-0.914	44.896	0.043	0.043	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.805	-0.903	45.184	0.063	0.063	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.883	-0.953	46.293	0.043	0.043	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.869	-0.908	45.901	0.021	0.021	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.011	-0.024	39.592	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.896	0.954	41.996	-0.050	-0.050	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.898	0.935	43.889	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	286	HIS	0	-0.044	-0.016	38.081	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.001	-0.003	39.307	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.812	-0.889	39.878	0.040	0.040	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.010	0.011	41.241	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.020	0.012	35.634	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.023	-0.023	37.427	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.849	-0.914	38.481	0.028	0.028	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.814	0.937	39.442	0.018	0.018	0.000	0.000	0.000	0.000
293	A	294	TYR	0	-0.047	-0.060	34.643	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.048	-0.001	32.670	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.741	0.867	35.420	-0.031	-0.031	0.000	0.000	0.000	0.000

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