FMO DATABASE

FMODB ID: R9788

Calculation Name: 2H1R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1R

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ILT8

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3806812.763458
FMO2-HF: Nuclear repulsion	3694689.471081
FMO2-HF: Total energy	-112123.292378
FMO2-MP2: Total energy	-112446.895085

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.
-22.299	-12.721	6.699	-6.481	-9.795	-0.026

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 : 0.040 / q_NPA : 0.023

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	LEU	0	-0.003	-0.003	3.897	-3.424	-1.562	0.000	-0.926	-0.934	0.005
4	A	5	LYS	1	0.950	0.971	6.173	0.712	0.712	0.000	0.000	0.000	0.000
5	A	6	ASN	0	0.019	-0.016	8.579	0.018	0.018	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.065	0.025	11.249	0.081	0.081	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.084	0.058	14.587	0.039	0.039	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.038	-0.024	10.258	0.053	0.053	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.003	0.007	11.180	0.064	0.064	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.780	-0.883	14.019	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.891	0.943	15.793	-0.233	-0.233	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.017	0.001	11.564	0.028	0.028	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.038	0.021	16.213	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.019	0.005	19.338	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.026	-0.016	18.636	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.041	0.012	19.432	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.818	0.927	21.358	-0.133	-0.133	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.032	0.024	20.523	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.887	0.950	24.993	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.120	0.062	27.204	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.019	-0.004	28.921	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.871	-0.911	25.709	0.084	0.084	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.003	0.001	22.477	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.008	-0.001	18.085	0.032	0.032	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.017	0.016	16.873	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.741	-0.847	12.297	0.034	0.034	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.027	-0.025	10.837	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.008	0.006	7.570	0.314	0.314	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.065	-0.023	7.979	0.095	0.095	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.019	0.005	5.581	0.085	0.085	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.013	-0.020	6.381	-0.488	-0.488	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.060	0.031	9.346	0.046	0.046	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.031	-0.006	10.597	0.061	0.061	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.005	0.010	12.221	0.048	0.048	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.046	-0.019	13.164	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.008	0.001	15.192	0.032	0.032	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.784	0.889	16.243	0.095	0.095	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.045	-0.022	15.926	0.036	0.036	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.009	0.002	18.174	0.012	0.012	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.016	0.032	21.211	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.045	-0.018	22.322	0.017	0.017	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.020	-0.016	22.183	0.017	0.017	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.863	0.930	24.177	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.816	0.889	22.965	0.032	0.032	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.014	0.007	16.837	0.036	0.036	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.006	0.000	18.158	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.040	-0.046	12.914	0.068	0.068	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.011	0.000	12.274	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.796	-0.910	6.605	-0.660	-0.660	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.003	-0.011	6.182	0.063	0.063	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.801	-0.897	7.280	-2.082	-2.082	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.030	0.005	9.020	0.039	0.039	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.933	0.973	10.636	1.558	1.558	0.000	0.000	0.000	0.000
54	A	55	MET	0	0.010	0.011	3.789	-0.711	-0.528	0.001	-0.027	-0.157	0.000
55	A	56	ILE	0	0.013	0.007	9.351	0.262	0.262	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.040	-0.021	11.635	0.181	0.181	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.809	-0.890	11.503	-0.947	-0.947	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.000	0.001	10.337	0.138	0.138	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.913	0.956	13.308	0.423	0.423	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.856	0.911	15.646	0.942	0.942	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.798	0.878	13.378	0.645	0.645	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.049	-0.031	15.932	0.072	0.072	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.011	-0.006	18.802	0.043	0.043	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.020	0.003	20.488	0.029	0.029	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.819	-0.909	18.477	-0.393	-0.393	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.036	0.030	22.470	0.032	0.032	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.031	-0.023	20.311	0.040	0.040	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.022	-0.002	21.993	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.065	-0.020	23.611	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.007	-0.012	15.895	0.023	0.023	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.830	-0.908	19.520	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.002	-0.018	14.470	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.017	-0.006	17.209	0.034	0.034	0.000	0.000	0.000	0.000
74	A	75	GLH	0	-0.021	-0.007	11.689	0.079	0.079	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.081	0.043	13.449	0.020	0.020	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.932	-0.968	12.172	0.473	0.473	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.023	-0.001	11.813	0.083	0.083	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.014	-0.003	13.797	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.994	1.008	16.329	-0.140	-0.140	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.004	0.013	15.192	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.038	0.030	18.131	0.050	0.050	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.014	-0.005	16.512	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.052	0.034	20.211	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.875	0.922	23.203	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.001	-0.005	21.555	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.832	-0.892	24.022	0.084	0.084	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.030	0.009	20.644	0.015	0.015	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.047	-0.008	17.105	0.010	0.010	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.045	-0.033	14.973	0.014	0.014	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.057	0.021	12.122	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.001	0.009	4.391	-0.378	-0.279	-0.001	-0.008	-0.090	0.000
92	A	93	ILE	0	0.003	0.013	8.447	0.195	0.195	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.035	0.013	6.956	0.183	0.183	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.047	0.022	8.349	-0.632	-0.632	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.962	0.982	10.907	-1.346	-1.346	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.001	-0.010	11.220	-0.230	-0.230	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.001	0.002	11.988	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.028	0.001	14.250	-0.121	-0.121	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.015	-0.011	16.596	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.044	0.031	14.409	-0.085	-0.085	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.002	0.009	17.481	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.005	-0.009	19.824	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.816	0.928	17.901	-0.382	-0.382	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.020	-0.017	18.110	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.011	0.001	22.275	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.019	-0.020	25.078	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.009	0.009	23.412	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.846	0.922	25.563	-0.219	-0.219	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.025	0.009	27.676	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.008	0.003	27.618	0.014	0.014	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.032	-0.004	22.887	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.840	0.888	26.449	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.049	-0.024	22.619	0.011	0.011	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.031	0.024	18.815	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.029	-0.014	15.450	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.015	0.017	13.685	0.017	0.017	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.007	0.009	6.018	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.043	0.009	10.042	0.195	0.195	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.033	-0.006	8.559	0.282	0.282	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.807	0.877	9.600	-1.161	-1.161	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.763	-0.878	12.343	1.248	1.248	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.040	-0.018	13.625	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.034	0.005	14.118	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.821	-0.906	15.870	0.677	0.677	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.922	0.965	18.253	-0.778	-0.778	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.084	-0.009	17.422	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.032	-0.021	18.208	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.015	0.022	21.762	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.002	-0.007	24.018	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.001	0.000	27.668	0.010	0.010	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.050	0.040	30.742	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.767	-0.866	26.531	0.350	0.350	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.019	-0.036	27.445	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.005	0.011	21.229	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.023	0.018	23.936	0.038	0.038	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.052	-0.053	24.193	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.922	0.950	26.202	-0.390	-0.390	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.021	-0.002	19.496	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.013	-0.007	23.423	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.005	0.009	24.748	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.003	-0.001	25.856	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.008	-0.012	21.443	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.824	0.900	24.761	-0.305	-0.305	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.032	0.031	27.365	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.030	0.017	26.980	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.077	-0.019	24.694	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.917	0.974	26.693	-0.201	-0.201	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.002	-0.001	21.268	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.003	-0.002	21.621	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.931	0.965	15.922	-0.536	-0.536	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.004	0.014	16.086	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.045	-0.031	12.802	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.067	0.038	13.070	0.118	0.118	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.018	-0.004	7.552	-0.100	-0.100	0.000	0.000	0.000	0.000
155	A	156	ASN	0	0.033	0.026	8.498	0.089	0.089	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.890	0.918	6.056	-1.543	-1.543	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.014	-0.008	5.966	-0.294	-0.294	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.035	-0.004	7.866	-0.199	-0.199	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.039	-0.024	2.228	-1.835	-0.074	1.714	-1.379	-2.096	0.002
160	A	161	ASN	0	-0.007	0.021	3.889	-0.202	0.375	0.001	-0.140	-0.438	0.000
161	A	162	PRO	0	0.065	0.013	2.179	-3.637	-1.593	3.281	-2.059	-3.265	-0.017
162	A	163	PRO	0	0.039	0.002	2.410	-3.809	-1.930	1.055	-1.323	-1.611	-0.019
163	A	164	PRO	0	-0.011	0.022	2.444	-0.527	0.641	0.649	-0.604	-1.214	0.003
164	A	165	LYS	1	0.953	0.957	4.788	-2.802	-2.797	-0.001	-0.015	0.010	0.000
165	A	166	VAL	0	0.002	0.007	6.610	-0.506	-0.506	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.758	-0.848	6.859	1.367	1.367	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.007	-0.005	6.487	0.306	0.306	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.041	-0.023	8.751	-0.261	-0.261	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.011	0.016	10.812	0.111	0.111	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.002	-0.004	13.270	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.877	0.926	16.628	-0.244	-0.244	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.011	0.004	19.489	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.027	0.002	22.073	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.054	0.016	24.927	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.819	0.915	27.563	-0.261	-0.261	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.852	-0.938	30.974	0.168	0.168	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.051	0.020	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.039	-0.032	31.830	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	180	PHE	0	-0.054	-0.026	27.682	0.008	0.008	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.009	0.025	33.235	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.053	-0.028	33.938	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	ASN	0	0.025	0.007	34.619	0.013	0.013	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.009	-0.010	26.825	0.010	0.010	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.854	-0.917	32.450	0.224	0.224	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.761	-0.844	33.749	0.162	0.162	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.008	-0.007	30.370	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.732	-0.837	28.571	0.361	0.361	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.006	-0.020	31.489	0.022	0.022	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.017	0.023	34.070	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.020	0.013	30.110	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.798	0.880	27.792	-0.312	-0.312	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.006	0.005	32.455	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.032	-0.010	35.017	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.017	-0.015	29.603	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.042	0.006	31.962	0.008	0.008	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.878	0.929	33.720	-0.216	-0.216	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.900	0.946	27.064	-0.413	-0.413	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.913	0.952	30.694	-0.295	-0.295	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.876	0.943	35.831	-0.208	-0.208	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.044	-0.024	38.582	0.009	0.009	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.057	0.026	38.351	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.147	0.079	41.752	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.077	-0.045	42.453	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.074	-0.024	37.496	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.078	0.013	40.419	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.874	0.945	43.996	-0.152	-0.152	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.925	0.960	42.027	-0.185	-0.185	0.000	0.000	0.000	0.000
208	A	209	ASN	0	0.068	0.032	45.781	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.050	0.028	43.180	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.014	-0.001	40.919	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.005	-0.004	43.448	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.049	0.013	46.567	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	214	MET	0	-0.002	0.009	39.448	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.018	-0.018	41.692	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.841	-0.904	45.317	0.103	0.103	0.000	0.000	0.000	0.000
216	A	217	HIS	0	-0.002	0.008	45.288	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.032	-0.035	41.765	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	TYR	0	0.012	0.028	46.170	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.916	0.939	49.118	-0.105	-0.105	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.013	0.003	46.085	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	222	TRP	0	0.005	0.001	45.663	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.060	-0.016	49.124	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.023	-0.005	52.343	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.050	-0.016	47.221	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.078	-0.055	48.837	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.924	0.968	52.842	-0.074	-0.074	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.017	0.024	52.831	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.032	0.012	56.603	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.020	-0.024	55.216	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.002	0.000	55.291	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.016	0.010	57.773	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.002	-0.009	55.919	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.028	0.024	56.698	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.085	0.036	47.833	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.908	0.951	50.297	-0.122	-0.122	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.812	0.887	51.292	-0.101	-0.101	0.000	0.000	0.000	0.000
237	A	238	TYR	0	0.016	0.009	51.372	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.027	0.001	46.720	0.005	0.005	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.015	-0.027	47.556	0.005	0.005	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.753	-0.879	49.223	0.108	0.108	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.028	0.000	45.264	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.049	-0.036	43.180	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.860	-0.937	46.649	0.111	0.111	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.021	-0.007	48.449	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.013	-0.002	43.830	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.845	-0.899	45.741	0.130	0.130	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.077	-0.055	41.086	0.010	0.010	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.031	0.007	43.595	0.008	0.008	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.737	-0.881	44.411	0.167	0.167	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.904	0.964	40.264	-0.153	-0.153	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.902	0.939	37.391	-0.185	-0.185	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.004	-0.020	34.201	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.055	-0.025	29.020	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.028	-0.021	32.153	0.020	0.020	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.032	0.031	34.120	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.737	-0.862	32.755	0.256	0.256	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.786	-0.892	31.217	0.257	0.257	0.000	0.000	0.000	0.000
258	A	259	ASN	0	0.020	-0.011	33.755	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.880	-0.908	36.774	0.172	0.172	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.004	-0.027	33.799	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.009	0.012	35.837	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.856	0.908	38.486	-0.172	-0.172	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.000	0.001	38.834	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.006	-0.012	37.177	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.016	0.018	40.731	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.764	-0.872	43.452	0.111	0.111	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.030	-0.025	42.258	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.054	-0.040	41.743	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.838	0.921	45.202	-0.118	-0.118	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.820	0.927	48.496	-0.116	-0.116	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.044	0.036	48.439	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.069	-0.032	44.226	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	HIS	1	0.865	0.911	42.213	-0.132	-0.132	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.051	-0.028	37.869	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.067	0.043	37.545	0.007	0.007	0.000	0.000	0.000	0.000

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