FMO DATABASE

FMODB ID: 2N79R

Calculation Name: 2OHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OHE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HIY5

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3877281.431664
FMO2-HF: Nuclear repulsion	3760592.292802
FMO2-HF: Total energy	-116689.138862
FMO2-MP2: Total energy	-117031.04266

3D Structure Molmil

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-5.458	-2.274	-0.011	-1.326	-1.847	0.006

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.017

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	2	GLU	-1	-0.788	-0.880	3.811	-4.095	-1.385	-0.015	-1.261	-1.434	0.006
4	A	3	GLN	0	-0.006	-0.004	5.818	0.254	0.254	0.000	0.000	0.000	0.000
5	A	4	GLY	0	-0.009	-0.033	8.360	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.070	-0.047	11.035	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.076	-0.031	13.641	0.117	0.117	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.059	0.006	16.948	0.003	0.003	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.050	-0.019	16.235	0.027	0.027	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.057	0.069	14.432	-0.120	-0.120	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.010	0.023	8.016	0.085	0.085	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.004	-0.005	9.952	0.026	0.026	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.001	-0.018	3.924	-1.033	-0.559	0.004	-0.065	-0.413	0.000
14	A	13	ILE	0	-0.044	-0.011	7.705	0.149	0.149	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.788	-0.886	7.960	0.728	0.728	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.928	-0.979	9.009	0.187	0.187	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.019	0.029	6.098	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.766	0.885	6.771	-0.194	-0.194	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.048	0.027	9.307	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.894	0.921	8.793	1.265	1.265	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.012	-0.008	12.392	0.018	0.018	0.000	0.000	0.000	0.000
22	A	21	TYR	0	0.006	0.026	13.426	0.080	0.080	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.048	0.034	13.117	0.056	0.056	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.008	0.031	16.350	0.041	0.041	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.063	-0.046	17.915	0.029	0.029	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.866	0.935	18.249	0.026	0.026	0.000	0.000	0.000	0.000
27	A	26	TYR	0	0.030	-0.003	17.792	0.032	0.032	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.850	0.935	21.824	0.163	0.163	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.011	0.001	19.963	0.015	0.015	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.062	0.034	19.142	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.063	-0.035	18.809	0.035	0.035	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.025	0.020	13.758	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.004	0.002	15.696	0.072	0.072	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.010	0.014	14.742	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.884	-0.946	8.297	-1.290	-1.290	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.002	0.012	9.968	-0.341	-0.341	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.013	-0.002	12.080	0.136	0.136	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.042	-0.024	14.067	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.007	0.007	16.003	0.073	0.073	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.784	-0.881	18.569	-0.334	-0.334	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.051	-0.023	20.744	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	TYR	0	0.068	0.043	21.520	0.016	0.016	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.806	-0.895	20.632	-0.309	-0.309	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.044	-0.010	16.427	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.063	0.031	17.763	0.019	0.019	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.060	-0.050	19.909	0.040	0.040	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.047	-0.047	16.394	0.040	0.040	0.000	0.000	0.000	0.000
48	A	47	TYR	0	0.006	0.014	14.631	0.040	0.040	0.000	0.000	0.000	0.000
49	A	48	PHE	0	0.028	0.016	16.861	0.043	0.043	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.714	0.885	18.848	0.125	0.125	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.007	-0.001	16.040	0.040	0.040	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.836	0.914	14.477	0.018	0.018	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.022	0.001	11.246	0.011	0.011	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.027	-0.003	8.349	-0.093	-0.093	0.000	0.000	0.000	0.000
55	A	54	PHE	0	-0.023	-0.022	10.055	-0.128	-0.128	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.047	-0.010	7.933	-0.459	-0.459	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.026	0.011	9.459	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.016	-0.006	13.019	0.046	0.046	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.924	-0.954	15.389	-0.476	-0.476	0.000	0.000	0.000	0.000
60	A	59	SER	0	0.015	-0.014	15.002	0.013	0.013	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.005	0.017	16.708	0.052	0.052	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.926	0.952	18.287	0.289	0.289	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.807	-0.912	19.836	-0.448	-0.448	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.027	-0.025	17.730	0.025	0.025	0.000	0.000	0.000	0.000
65	A	64	PHE	0	-0.074	-0.043	21.628	0.037	0.037	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.880	-0.923	23.758	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.109	-0.060	23.881	0.006	0.006	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.093	-0.035	25.014	0.017	0.017	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.037	0.015	27.211	0.007	0.007	0.000	0.000	0.000	0.000
70	A	69	PHE	0	0.112	0.044	28.909	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.750	-0.865	30.011	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.841	0.913	29.088	0.211	0.211	0.000	0.000	0.000	0.000
73	A	72	TYR	0	0.007	-0.020	23.808	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.031	0.017	28.428	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.021	0.001	30.276	0.009	0.009	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.002	-0.005	24.576	0.011	0.011	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.761	-0.862	25.463	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.019	0.004	27.927	0.012	0.012	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.012	-0.012	31.273	0.008	0.008	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.931	0.969	24.691	0.167	0.167	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.057	-0.040	26.629	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.856	0.942	29.054	0.059	0.059	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.008	0.011	30.103	0.009	0.009	0.000	0.000	0.000	0.000
84	A	83	TYR	0	-0.057	-0.020	30.792	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.852	0.933	28.541	0.091	0.091	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.007	-0.013	28.974	0.006	0.006	0.000	0.000	0.000	0.000
87	A	86	LYS	1	1.004	0.995	28.966	0.172	0.172	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.873	-0.942	28.153	-0.202	-0.202	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.866	-0.928	30.528	-0.213	-0.213	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.070	-0.035	32.907	0.015	0.015	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.026	0.000	34.692	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.044	-0.014	35.500	0.011	0.011	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.005	-0.003	31.969	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.014	0.005	33.884	0.015	0.015	0.000	0.000	0.000	0.000
95	A	94	PHE	0	-0.015	-0.014	33.385	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.983	1.001	30.873	0.134	0.134	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.893	0.930	34.283	0.059	0.059	0.000	0.000	0.000	0.000
98	A	97	GLY	0	-0.027	-0.032	33.101	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	THR	0	-0.073	-0.035	33.574	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.751	-0.859	36.103	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.957	0.972	38.174	0.069	0.069	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.033	-0.025	36.389	0.003	0.003	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.009	0.023	37.993	0.006	0.006	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.003	-0.014	38.085	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.054	-0.014	35.897	0.007	0.007	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.963	0.950	37.925	0.097	0.097	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.032	-0.013	34.419	0.006	0.006	0.000	0.000	0.000	0.000
108	A	107	MET	0	-0.009	0.028	37.849	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.847	0.901	33.893	0.136	0.136	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.800	-0.913	41.177	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	110	TYR	0	0.003	-0.010	43.612	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.850	-0.915	41.807	-0.109	-0.109	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.802	0.872	44.994	0.087	0.087	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.059	-0.026	47.480	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.015	-0.012	49.553	0.005	0.005	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.058	0.005	52.033	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.036	0.007	52.784	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.820	-0.916	48.619	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.057	-0.031	49.220	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.040	-0.004	51.380	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.888	-0.901	51.751	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	121	ASN	0	0.005	-0.001	47.431	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.001	0.024	44.549	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.030	-0.021	41.692	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.835	-0.897	42.847	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.042	-0.040	41.131	0.007	0.007	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.024	-0.021	41.914	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.030	-0.010	34.794	0.005	0.005	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.025	-0.028	39.066	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.014	0.018	34.103	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.842	-0.921	37.324	-0.062	-0.062	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.952	-0.995	37.034	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.993	-0.982	36.628	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.071	-0.036	33.938	0.003	0.003	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.912	-0.946	34.799	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	135	PRO	0	-0.048	-0.016	35.901	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.057	-0.050	37.863	0.008	0.008	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.020	0.004	39.392	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.002	-0.013	41.983	0.008	0.008	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.068	0.029	44.817	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.012	-0.016	47.504	0.002	0.002	0.000	0.000	0.000	0.000
142	A	141	GLN	0	0.024	0.019	50.440	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.770	-0.871	53.169	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.083	-0.045	56.678	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.026	0.000	59.143	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	PRO	0	-0.029	-0.013	62.454	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.063	0.028	64.615	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.017	-0.012	67.311	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.931	0.962	69.293	0.022	0.022	0.000	0.000	0.000	0.000
150	A	149	ASN	0	-0.059	-0.037	72.415	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.007	0.000	75.261	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	VAL	0	0.050	0.041	75.550	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.002	-0.011	78.734	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	PRO	0	-0.030	0.000	81.176	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.004	-0.003	80.471	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.024	0.018	82.648	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.038	-0.016	84.764	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	PRO	0	0.008	0.008	86.000	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.001	0.001	82.401	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.001	0.001	85.742	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.903	0.951	78.119	0.027	0.027	0.000	0.000	0.000	0.000
162	A	161	MET	0	0.028	0.011	84.598	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.036	0.012	84.371	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.021	0.022	81.050	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.891	0.948	75.804	0.024	0.024	0.000	0.000	0.000	0.000
166	A	165	SER	0	0.051	0.017	79.845	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	PHE	0	0.001	-0.006	81.323	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.069	0.034	83.861	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.016	0.009	85.432	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	GLY	0	0.011	0.004	86.241	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.933	-0.974	86.966	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.003	-0.002	82.973	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.802	-0.905	79.877	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.003	0.014	76.033	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	TRP	0	0.008	0.009	74.628	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.010	0.011	76.971	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	GLY	0	-0.017	-0.001	77.177	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.044	-0.041	77.577	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.018	0.025	79.592	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	PHE	0	0.014	-0.001	82.621	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	HIS	0	0.015	0.006	84.601	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.021	0.018	88.332	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	PHE	0	-0.035	-0.006	86.545	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.795	0.882	81.570	0.020	0.020	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.059	-0.029	78.098	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.002	-0.004	78.565	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.064	-0.064	72.952	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.933	-0.983	73.117	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.033	0.014	69.632	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.704	-0.832	73.886	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.044	-0.014	76.516	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.046	0.001	74.566	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	TYR	0	-0.037	-0.010	75.845	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	ILE	0	0.010	0.004	77.836	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.022	-0.007	80.822	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.016	0.014	80.989	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	ASN	0	-0.028	-0.030	78.453	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	HIS	0	0.031	0.007	75.174	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	0.010	0.005	73.659	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.049	-0.001	73.818	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.050	0.015	69.196	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	GLN	0	0.065	0.035	63.168	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.012	-0.010	65.363	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.823	-0.913	67.603	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	204	MET	0	0.009	0.001	69.113	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.020	-0.008	64.716	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	TYR	0	-0.004	0.009	67.925	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.008	-0.017	70.279	0.001	0.001	0.000	0.000	0.000	0.000
209	A	208	ASP	-1	-0.749	-0.809	67.775	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.020	-0.025	65.877	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	VAL	0	-0.006	-0.006	69.416	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLY	0	-0.007	-0.006	72.820	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.819	0.887	66.179	0.038	0.038	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.011	0.021	71.133	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	CYS	0	-0.098	-0.020	68.492	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.002	0.020	70.758	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	VAL	0	0.012	0.005	68.677	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.778	0.887	69.584	0.025	0.025	0.000	0.000	0.000	0.000
219	A	218	THR	0	0.059	0.027	68.573	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.020	0.021	64.748	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.109	0.057	63.594	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.871	0.940	63.652	0.024	0.024	0.000	0.000	0.000	0.000
223	A	222	TYR	0	-0.017	-0.033	60.080	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.008	0.020	59.166	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	ALA	0	-0.015	0.006	59.815	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	225	ASN	0	0.024	0.024	61.479	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.009	-0.039	64.042	0.002	0.002	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.862	0.949	64.120	0.024	0.024	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.011	-0.014	64.763	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	TYR	0	0.008	0.011	65.976	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.029	-0.002	63.752	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	GLY	0	-0.038	-0.025	68.319	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.883	0.932	70.897	0.020	0.020	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.924	-0.944	73.763	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	234	SER	0	-0.049	-0.038	68.303	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	GLN	0	0.015	0.006	68.165	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.034	-0.029	64.719	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	ALA	0	-0.027	-0.006	65.121	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.718	-0.838	62.458	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	239	TYR	0	-0.004	-0.012	59.919	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	240	LEU	0	-0.021	-0.002	58.355	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.014	-0.002	59.667	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	242	SER	0	0.012	-0.012	58.878	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.025	-0.010	59.933	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.029	0.002	53.333	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	245	PRO	0	-0.038	-0.006	57.299	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	GLU	-1	-0.909	-0.958	57.898	-0.058	-0.058	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.787	-0.851	52.344	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.801	-0.902	52.348	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	249	ARG	1	0.800	0.884	47.681	0.077	0.077	0.000	0.000	0.000	0.000
251	A	250	TRP	0	0.057	0.025	44.136	0.004	0.004	0.000	0.000	0.000	0.000
252	A	251	TYR	0	0.066	0.033	47.130	0.005	0.005	0.000	0.000	0.000	0.000
253	A	252	SER	0	-0.064	-0.024	48.261	0.005	0.005	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.005	0.009	48.673	0.004	0.004	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.063	-0.022	45.987	0.005	0.005	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.919	0.947	48.514	0.053	0.053	0.000	0.000	0.000	0.000
257	A	256	GLY	0	-0.003	-0.014	51.165	0.003	0.003	0.000	0.000	0.000	0.000
258	A	257	VAL	0	0.027	-0.002	49.390	0.003	0.003	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.936	0.995	45.757	0.053	0.053	0.000	0.000	0.000	0.000
260	A	259	VAL	0	-0.018	0.001	51.583	0.003	0.003	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.006	0.017	54.518	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.010	-0.030	51.686	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.011	0.013	53.909	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.099	-0.043	55.019	0.002	0.002	0.000	0.000	0.000	0.000
265	A	264	ARG	1	0.931	0.955	55.682	0.023	0.023	0.000	0.000	0.000	0.000
266	A	265	LYS	1	0.852	0.950	57.436	0.027	0.027	0.000	0.000	0.000	0.000
267	A	266	THR	0	-0.030	-0.024	55.334	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	267	MET	0	-0.014	0.002	54.300	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	ILE	0	-0.033	-0.009	55.772	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	269	TYR	0	0.053	0.010	53.684	0.001	0.001	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.013	-0.001	57.790	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	SER	0	0.040	0.007	59.391	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	ILE	0	-0.016	-0.007	61.438	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	TYR	0	-0.048	-0.051	56.178	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.878	0.921	57.036	0.067	0.067	0.000	0.000	0.000	0.000
276	A	275	ASN	0	-0.021	-0.011	63.224	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.884	-0.927	64.618	-0.044	-0.044	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.029	-0.009	64.376	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.780	0.902	58.587	0.054	0.054	0.000	0.000	0.000	0.000
280	A	279	TYR	0	-0.024	-0.061	59.951	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.022	0.025	53.337	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	ALA	0	-0.022	0.007	55.112	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	LEU	0	0.026	0.006	49.835	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.803	0.898	49.903	0.054	0.054	0.000	0.000	0.000	0.000
285	A	284	ARG	1	0.987	0.994	45.224	0.044	0.044	0.000	0.000	0.000	0.000
286	A	285	VAL	0	-0.026	-0.008	43.518	0.003	0.003	0.000	0.000	0.000	0.000
287	A	286	LYS	1	0.929	0.974	40.539	0.039	0.039	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.945	-0.982	41.696	-0.051	-0.051	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.015	0.014	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	289	ILE	0	0.003	0.006	35.389	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)