FMO DATABASE

FMODB ID: JQ4V9

Calculation Name: 2HK2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HK2

Chain ID: B

ChEMBL ID:

UniProt ID: Q9FD84

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5248289.606311
FMO2-HF: Nuclear repulsion	5116377.158878
FMO2-HF: Total energy	-131912.447433
FMO2-MP2: Total energy	-132295.297993

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(B:1000:HIS)

Summations of interaction energy for fragment #1(B:1000: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.
-14.818	-9.215	7.641	-4.328	-8.917	0.015

Interaction energy analysis for fragmet #1(B:1000:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.006

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	B	1002	LEU	0	-0.039	-0.030	2.328	-11.399	-7.853	3.673	-2.395	-4.824	0.024
4	B	1003	GLU	-1	-0.955	-0.957	1.999	-5.783	-4.412	3.953	-1.764	-3.561	-0.008
5	B	1	MET	0	-0.054	-0.023	3.169	0.169	0.855	0.015	-0.169	-0.532	-0.001
6	B	2	ILE	0	-0.026	-0.022	5.522	0.038	0.038	0.000	0.000	0.000	0.000
7	B	3	LYS	1	0.938	0.999	8.614	-0.506	-0.506	0.000	0.000	0.000	0.000
8	B	4	SER	0	-0.048	-0.029	11.891	-0.008	-0.008	0.000	0.000	0.000	0.000
9	B	5	GLY	0	0.067	0.035	13.871	-0.030	-0.030	0.000	0.000	0.000	0.000
10	B	6	LYS	1	0.949	0.972	16.812	-0.064	-0.064	0.000	0.000	0.000	0.000
11	B	7	ALA	0	0.008	0.029	19.014	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	8	ARG	1	0.848	0.924	22.818	-0.036	-0.036	0.000	0.000	0.000	0.000
13	B	9	ALA	0	0.001	0.019	25.898	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	10	HIS	1	0.947	0.982	29.201	-0.039	-0.039	0.000	0.000	0.000	0.000
15	B	11	THR	0	-0.017	-0.002	32.456	0.005	0.005	0.000	0.000	0.000	0.000
16	B	12	ASN	0	0.024	0.011	35.118	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	13	ILE	0	-0.024	-0.023	38.306	0.001	0.001	0.000	0.000	0.000	0.000
18	B	14	ALA	0	-0.033	-0.026	41.733	0.000	0.000	0.000	0.000	0.000	0.000
19	B	15	LEU	0	0.030	0.008	44.175	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	16	ILE	0	0.027	0.040	47.319	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	17	LYS	1	0.856	0.916	45.884	-0.033	-0.033	0.000	0.000	0.000	0.000
22	B	18	TYR	0	0.005	0.005	40.762	0.002	0.002	0.000	0.000	0.000	0.000
23	B	19	TRP	0	0.015	-0.008	45.646	0.002	0.002	0.000	0.000	0.000	0.000
24	B	20	GLY	0	0.081	0.044	46.662	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	21	LYS	1	0.866	0.939	40.352	-0.071	-0.071	0.000	0.000	0.000	0.000
26	B	22	LYS	1	0.978	0.983	45.114	-0.066	-0.066	0.000	0.000	0.000	0.000
27	B	23	ASP	-1	-0.876	-0.948	41.106	0.084	0.084	0.000	0.000	0.000	0.000
28	B	24	GLU	-1	-0.885	-0.966	41.581	0.073	0.073	0.000	0.000	0.000	0.000
29	B	25	ALA	0	-0.044	-0.017	37.524	0.002	0.002	0.000	0.000	0.000	0.000
30	B	26	LEU	0	0.012	0.003	35.824	0.006	0.006	0.000	0.000	0.000	0.000
31	B	27	ILE	0	-0.099	-0.026	35.732	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	28	ILE	0	0.057	0.036	39.045	0.000	0.000	0.000	0.000	0.000	0.000
33	B	29	PRO	0	-0.033	0.006	41.548	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	30	MET	0	-0.031	-0.032	44.296	0.001	0.001	0.000	0.000	0.000	0.000
35	B	31	ASN	0	-0.027	-0.007	47.154	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	32	ASN	0	0.020	-0.006	45.727	0.005	0.005	0.000	0.000	0.000	0.000
37	B	33	SER	0	-0.006	0.007	43.699	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	34	ILE	0	0.081	0.045	44.514	0.002	0.002	0.000	0.000	0.000	0.000
39	B	35	SER	0	-0.049	-0.024	40.522	0.000	0.000	0.000	0.000	0.000	0.000
40	B	36	VAL	0	0.045	0.043	41.876	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	37	THR	0	-0.031	-0.044	35.243	0.001	0.001	0.000	0.000	0.000	0.000
42	B	38	LEU	0	-0.034	-0.008	37.463	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	39	GLU	-1	-0.895	-0.965	35.546	0.016	0.016	0.000	0.000	0.000	0.000
44	B	40	LYS	1	0.889	0.952	34.530	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	41	PHE	0	-0.030	-0.024	33.919	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	42	TYR	0	0.009	0.006	27.429	0.004	0.004	0.000	0.000	0.000	0.000
47	B	43	THR	0	-0.027	-0.002	25.797	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	44	GLU	-1	-0.844	-0.904	22.866	0.036	0.036	0.000	0.000	0.000	0.000
49	B	45	THR	0	-0.001	0.008	21.136	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	46	LYS	1	0.950	0.984	12.340	-0.177	-0.177	0.000	0.000	0.000	0.000
51	B	47	VAL	0	-0.012	-0.007	17.106	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	48	THR	0	0.002	-0.009	10.559	0.010	0.010	0.000	0.000	0.000	0.000
53	B	49	PHE	0	-0.011	-0.011	13.507	0.000	0.000	0.000	0.000	0.000	0.000
54	B	50	ASN	0	0.051	0.001	8.524	0.376	0.376	0.000	0.000	0.000	0.000
55	B	51	ASP	-1	-0.867	-0.917	7.765	1.711	1.711	0.000	0.000	0.000	0.000
56	B	52	GLN	0	-0.028	-0.021	7.263	-0.124	-0.124	0.000	0.000	0.000	0.000
57	B	53	LEU	0	-0.092	-0.030	11.051	-0.134	-0.134	0.000	0.000	0.000	0.000
58	B	54	THR	0	0.004	-0.004	14.064	-0.034	-0.034	0.000	0.000	0.000	0.000
59	B	55	GLN	0	-0.023	-0.015	17.559	-0.075	-0.075	0.000	0.000	0.000	0.000
60	B	56	ASP	-1	-0.718	-0.835	18.123	0.361	0.361	0.000	0.000	0.000	0.000
61	B	57	GLN	0	-0.017	-0.011	16.184	-0.061	-0.061	0.000	0.000	0.000	0.000
62	B	58	PHE	0	0.015	0.005	19.684	0.007	0.007	0.000	0.000	0.000	0.000
63	B	59	TRP	0	0.054	0.034	16.861	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	60	LEU	0	-0.023	-0.013	21.891	0.006	0.006	0.000	0.000	0.000	0.000
65	B	61	ASN	0	0.006	0.008	24.552	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	62	GLY	0	0.025	0.018	21.864	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	63	GLU	-1	-0.969	-0.975	22.949	0.033	0.033	0.000	0.000	0.000	0.000
68	B	64	LYS	1	0.842	0.927	19.964	-0.160	-0.160	0.000	0.000	0.000	0.000
69	B	65	VAL	0	-0.003	0.000	23.569	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	66	SER	0	0.043	0.006	25.285	0.021	0.021	0.000	0.000	0.000	0.000
71	B	67	GLY	0	-0.031	-0.007	27.876	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	68	LYS	1	1.008	0.970	30.158	-0.072	-0.072	0.000	0.000	0.000	0.000
73	B	69	GLU	-1	-0.965	-0.986	29.644	0.096	0.096	0.000	0.000	0.000	0.000
74	B	70	LEU	0	0.042	0.030	23.529	0.003	0.003	0.000	0.000	0.000	0.000
75	B	71	GLU	-1	-0.934	-0.971	26.925	0.141	0.141	0.000	0.000	0.000	0.000
76	B	72	LYS	1	0.837	0.923	29.147	-0.097	-0.097	0.000	0.000	0.000	0.000
77	B	73	ILE	0	0.051	0.033	24.377	0.001	0.001	0.000	0.000	0.000	0.000
78	B	74	SER	0	-0.019	-0.006	23.546	0.012	0.012	0.000	0.000	0.000	0.000
79	B	75	LYS	1	0.964	0.975	25.291	-0.127	-0.127	0.000	0.000	0.000	0.000
80	B	76	TYR	0	-0.035	-0.039	25.985	0.004	0.004	0.000	0.000	0.000	0.000
81	B	77	MET	0	0.009	0.001	20.209	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	78	ASP	-1	-0.840	-0.906	22.830	0.265	0.265	0.000	0.000	0.000	0.000
83	B	79	ILE	0	-0.061	-0.022	24.483	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	80	VAL	0	-0.017	-0.013	21.367	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	81	ARG	1	0.789	0.887	18.652	-0.336	-0.336	0.000	0.000	0.000	0.000
86	B	82	ASN	0	-0.073	-0.039	21.393	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	83	ARG	1	0.903	0.950	24.226	-0.150	-0.150	0.000	0.000	0.000	0.000
88	B	84	ALA	0	-0.013	-0.007	19.569	-0.010	-0.010	0.000	0.000	0.000	0.000
89	B	85	GLY	0	-0.007	0.018	20.231	0.001	0.001	0.000	0.000	0.000	0.000
90	B	86	ILE	0	-0.044	-0.025	13.737	0.020	0.020	0.000	0.000	0.000	0.000
91	B	87	ASP	-1	-0.891	-0.964	15.811	0.492	0.492	0.000	0.000	0.000	0.000
92	B	88	TRP	0	-0.035	-0.013	9.005	0.033	0.033	0.000	0.000	0.000	0.000
93	B	89	TYR	0	0.006	0.008	15.199	-0.067	-0.067	0.000	0.000	0.000	0.000
94	B	90	ALA	0	-0.011	-0.017	15.064	0.073	0.073	0.000	0.000	0.000	0.000
95	B	91	GLU	-1	-0.911	-0.946	13.678	0.274	0.274	0.000	0.000	0.000	0.000
96	B	92	ILE	0	-0.051	-0.047	16.406	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	93	GLU	-1	-0.910	-0.969	16.365	0.065	0.065	0.000	0.000	0.000	0.000
98	B	94	SER	0	-0.035	-0.050	19.163	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	95	ASP	-1	-0.837	-0.916	22.252	0.023	0.023	0.000	0.000	0.000	0.000
100	B	96	ASN	0	-0.031	-0.019	24.886	0.009	0.009	0.000	0.000	0.000	0.000
101	B	97	PHE	0	0.018	0.012	25.585	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	98	VAL	0	0.019	0.003	30.788	0.000	0.000	0.000	0.000	0.000	0.000
103	B	99	PRO	0	0.005	0.015	33.321	0.000	0.000	0.000	0.000	0.000	0.000
104	B	100	THR	0	0.004	-0.020	33.267	0.001	0.001	0.000	0.000	0.000	0.000
105	B	101	ALA	0	0.000	0.003	36.193	0.001	0.001	0.000	0.000	0.000	0.000
106	B	102	ALA	0	-0.003	0.007	37.897	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	103	GLY	0	-0.001	0.000	39.605	0.000	0.000	0.000	0.000	0.000	0.000
108	B	104	LEU	0	-0.030	-0.011	37.722	0.002	0.002	0.000	0.000	0.000	0.000
109	B	105	ALA	0	-0.041	-0.026	36.873	0.002	0.002	0.000	0.000	0.000	0.000
110	B	106	SER	0	0.091	0.038	31.559	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	107	SER	0	-0.046	-0.001	32.159	0.003	0.003	0.000	0.000	0.000	0.000
112	B	108	ALA	0	-0.026	-0.024	32.353	0.007	0.007	0.000	0.000	0.000	0.000
113	B	109	SER	0	0.074	0.016	30.391	0.002	0.002	0.000	0.000	0.000	0.000
114	B	110	ALA	0	0.014	-0.002	28.017	0.007	0.007	0.000	0.000	0.000	0.000
115	B	111	TYR	0	0.008	-0.015	27.240	0.012	0.012	0.000	0.000	0.000	0.000
116	B	112	ALA	0	0.028	0.030	28.250	0.009	0.009	0.000	0.000	0.000	0.000
117	B	113	ALA	0	0.015	0.017	25.081	0.006	0.006	0.000	0.000	0.000	0.000
118	B	114	LEU	0	-0.008	-0.014	21.966	0.011	0.011	0.000	0.000	0.000	0.000
119	B	115	ALA	0	0.017	0.017	23.413	0.020	0.020	0.000	0.000	0.000	0.000
120	B	116	ALA	0	0.011	0.000	24.405	0.010	0.010	0.000	0.000	0.000	0.000
121	B	117	ALA	0	-0.014	-0.005	19.823	0.007	0.007	0.000	0.000	0.000	0.000
122	B	118	CYS	0	-0.027	-0.018	19.643	0.035	0.035	0.000	0.000	0.000	0.000
123	B	119	ASN	0	0.053	0.029	19.719	0.020	0.020	0.000	0.000	0.000	0.000
124	B	120	GLN	0	-0.031	-0.003	18.441	-0.014	-0.014	0.000	0.000	0.000	0.000
125	B	121	ALA	0	-0.023	-0.015	15.849	0.007	0.007	0.000	0.000	0.000	0.000
126	B	122	LEU	0	-0.080	-0.043	15.062	0.041	0.041	0.000	0.000	0.000	0.000
127	B	123	ASP	-1	-0.903	-0.930	17.048	0.149	0.149	0.000	0.000	0.000	0.000
128	B	124	MET	0	-0.059	-0.029	18.966	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	125	GLN	0	-0.079	-0.034	21.115	-0.026	-0.026	0.000	0.000	0.000	0.000
130	B	126	LEU	0	-0.054	-0.025	24.177	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	127	SER	0	0.030	0.012	27.091	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	128	ASP	-1	-0.800	-0.906	30.226	0.081	0.081	0.000	0.000	0.000	0.000
133	B	129	LYS	1	0.840	0.919	32.294	-0.084	-0.084	0.000	0.000	0.000	0.000
134	B	130	ASP	-1	-0.849	-0.930	29.558	0.104	0.104	0.000	0.000	0.000	0.000
135	B	131	LEU	0	0.012	0.008	26.719	0.008	0.008	0.000	0.000	0.000	0.000
136	B	132	SER	0	-0.024	-0.030	29.675	0.003	0.003	0.000	0.000	0.000	0.000
137	B	133	ARG	1	0.790	0.877	31.657	-0.106	-0.106	0.000	0.000	0.000	0.000
138	B	134	LEU	0	-0.010	-0.001	25.008	0.001	0.001	0.000	0.000	0.000	0.000
139	B	135	ALA	0	0.034	0.044	29.837	0.005	0.005	0.000	0.000	0.000	0.000
140	B	136	ARG	1	0.736	0.864	31.096	-0.095	-0.095	0.000	0.000	0.000	0.000
141	B	137	ILE	0	-0.054	-0.016	30.617	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	138	GLY	0	0.011	0.006	31.303	0.005	0.005	0.000	0.000	0.000	0.000
143	B	139	SER	0	-0.090	-0.057	32.173	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	140	GLY	0	0.061	0.025	34.938	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	141	SER	0	-0.029	-0.019	37.185	0.001	0.001	0.000	0.000	0.000	0.000
146	B	142	ALA	0	0.022	0.021	32.239	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	143	SER	0	-0.018	-0.003	33.687	0.000	0.000	0.000	0.000	0.000	0.000
148	B	144	ARG	1	0.903	0.929	35.475	-0.054	-0.054	0.000	0.000	0.000	0.000
149	B	145	SER	0	-0.023	-0.009	32.820	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	146	ILE	0	-0.036	0.007	30.896	0.001	0.001	0.000	0.000	0.000	0.000
151	B	147	TYR	0	-0.018	-0.024	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	148	GLY	0	0.046	0.051	35.723	0.000	0.000	0.000	0.000	0.000	0.000
153	B	149	GLY	0	0.015	-0.011	37.014	0.000	0.000	0.000	0.000	0.000	0.000
154	B	150	PHE	0	0.021	0.007	40.757	0.001	0.001	0.000	0.000	0.000	0.000
155	B	151	ALA	0	0.007	0.019	39.536	0.002	0.002	0.000	0.000	0.000	0.000
156	B	152	GLU	-1	-0.780	-0.898	41.550	0.041	0.041	0.000	0.000	0.000	0.000
157	B	153	TRP	0	-0.113	-0.049	39.856	0.003	0.003	0.000	0.000	0.000	0.000
158	B	154	GLU	-1	-0.922	-0.960	41.733	0.051	0.051	0.000	0.000	0.000	0.000
159	B	155	LYS	1	0.946	0.960	41.854	-0.045	-0.045	0.000	0.000	0.000	0.000
160	B	156	GLY	0	0.038	0.028	42.539	0.004	0.004	0.000	0.000	0.000	0.000
161	B	157	TYR	0	-0.072	-0.056	42.660	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	158	SER	0	0.002	-0.015	39.758	0.002	0.002	0.000	0.000	0.000	0.000
163	B	159	ASP	-1	-0.779	-0.902	33.632	0.112	0.112	0.000	0.000	0.000	0.000
164	B	160	GLU	-1	-0.837	-0.904	34.693	0.095	0.095	0.000	0.000	0.000	0.000
165	B	161	THR	0	0.035	0.011	36.753	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	162	SER	0	-0.029	0.004	38.620	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	163	TYR	0	0.033	0.016	36.220	0.008	0.008	0.000	0.000	0.000	0.000
168	B	164	ALA	0	0.006	0.008	37.149	-0.005	-0.005	0.000	0.000	0.000	0.000
169	B	165	VAL	0	-0.004	0.014	37.716	0.004	0.004	0.000	0.000	0.000	0.000
170	B	166	PRO	0	0.048	0.027	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	167	LEU	0	-0.034	-0.038	40.858	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	168	GLU	-1	-0.936	-0.962	43.982	0.028	0.028	0.000	0.000	0.000	0.000
173	B	169	SER	0	-0.042	-0.079	45.247	0.000	0.000	0.000	0.000	0.000	0.000
174	B	170	ASN	0	0.022	0.018	46.863	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	171	HIS	0	0.017	-0.005	42.862	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	172	PHE	0	0.008	0.014	46.018	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	173	GLU	-1	-0.787	-0.852	42.250	0.024	0.024	0.000	0.000	0.000	0.000
178	B	174	ASP	-1	-0.899	-0.941	43.156	0.015	0.015	0.000	0.000	0.000	0.000
179	B	175	ASP	-1	-0.897	-0.935	45.299	0.009	0.009	0.000	0.000	0.000	0.000
180	B	176	LEU	0	-0.076	-0.016	46.697	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	177	ALA	0	-0.007	-0.003	44.840	0.000	0.000	0.000	0.000	0.000	0.000
182	B	178	MET	0	-0.014	-0.016	42.988	0.002	0.002	0.000	0.000	0.000	0.000
183	B	179	ILE	0	-0.020	0.000	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	180	PHE	0	-0.032	-0.037	40.970	0.003	0.003	0.000	0.000	0.000	0.000
185	B	181	VAL	0	0.051	0.024	45.446	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	182	VAL	0	-0.075	-0.052	42.632	0.003	0.003	0.000	0.000	0.000	0.000
187	B	183	ILE	0	0.013	0.002	45.753	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	184	ASN	0	-0.035	-0.011	46.736	0.004	0.004	0.000	0.000	0.000	0.000
189	B	185	GLN	0	0.038	0.014	47.383	0.001	0.001	0.000	0.000	0.000	0.000
190	B	186	HIS	0	0.026	0.013	48.331	0.001	0.001	0.000	0.000	0.000	0.000
191	B	187	SER	0	-0.038	-0.010	49.442	0.001	0.001	0.000	0.000	0.000	0.000
192	B	188	LYS	1	0.979	0.984	41.876	-0.049	-0.049	0.000	0.000	0.000	0.000
193	B	189	LYS	1	1.005	0.999	41.074	-0.042	-0.042	0.000	0.000	0.000	0.000
194	B	190	VAL	0	0.027	0.026	45.655	0.003	0.003	0.000	0.000	0.000	0.000
195	B	191	PRO	0	-0.014	-0.023	41.642	0.001	0.001	0.000	0.000	0.000	0.000
196	B	192	SER	0	0.071	0.033	40.624	0.002	0.002	0.000	0.000	0.000	0.000
197	B	193	ARG	1	0.891	0.967	36.802	-0.089	-0.089	0.000	0.000	0.000	0.000
198	B	194	TYR	0	0.040	0.013	42.488	0.001	0.001	0.000	0.000	0.000	0.000
199	B	195	GLY	0	0.029	0.005	45.272	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	196	MET	0	0.005	0.034	43.365	0.000	0.000	0.000	0.000	0.000	0.000
201	B	197	SER	0	-0.050	-0.003	45.910	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	198	LEU	0	-0.009	0.004	47.930	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	199	THR	0	0.026	-0.024	50.763	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	200	ARG	1	0.893	0.973	48.583	-0.055	-0.055	0.000	0.000	0.000	0.000
205	B	201	ASN	0	-0.097	-0.067	48.463	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	202	THR	0	-0.006	0.028	52.658	0.000	0.000	0.000	0.000	0.000	0.000
207	B	203	SER	0	-0.103	-0.057	55.294	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	204	ARG	1	0.889	0.925	57.138	-0.032	-0.032	0.000	0.000	0.000	0.000
209	B	205	PHE	0	-0.009	-0.003	58.966	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	206	TYR	0	0.013	-0.034	50.460	0.000	0.000	0.000	0.000	0.000	0.000
211	B	207	GLN	0	-0.057	-0.042	56.621	0.002	0.002	0.000	0.000	0.000	0.000
212	B	208	TYR	0	0.055	0.027	58.936	0.000	0.000	0.000	0.000	0.000	0.000
213	B	209	TRP	0	-0.071	-0.049	50.175	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	210	LEU	0	-0.075	-0.042	52.832	0.000	0.000	0.000	0.000	0.000	0.000
215	B	211	ASP	-1	-0.828	-0.906	55.980	0.032	0.032	0.000	0.000	0.000	0.000
216	B	212	HIS	0	-0.016	-0.002	58.142	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	213	ILE	0	-0.028	0.005	50.865	0.000	0.000	0.000	0.000	0.000	0.000
218	B	214	ASP	-1	-0.926	-0.974	53.566	0.039	0.039	0.000	0.000	0.000	0.000
219	B	215	GLU	-1	-0.900	-0.964	55.097	0.026	0.026	0.000	0.000	0.000	0.000
220	B	216	ASP	-1	-0.770	-0.849	54.112	0.029	0.029	0.000	0.000	0.000	0.000
221	B	217	LEU	0	-0.086	-0.049	49.193	0.000	0.000	0.000	0.000	0.000	0.000
222	B	218	ALA	0	-0.017	-0.009	52.579	0.000	0.000	0.000	0.000	0.000	0.000
223	B	219	GLU	-1	-0.785	-0.886	54.976	0.022	0.022	0.000	0.000	0.000	0.000
224	B	220	ALA	0	-0.004	-0.008	51.085	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	221	LYS	1	0.856	0.928	48.408	-0.038	-0.038	0.000	0.000	0.000	0.000
226	B	222	ALA	0	-0.006	0.007	51.819	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	223	ALA	0	0.012	0.014	54.269	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	224	ILE	0	-0.047	-0.018	47.856	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	225	GLN	0	-0.123	-0.081	49.230	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	226	ASP	-1	-0.951	-0.965	52.787	0.016	0.016	0.000	0.000	0.000	0.000
231	B	227	LYS	1	0.853	0.948	50.368	-0.017	-0.017	0.000	0.000	0.000	0.000
232	B	228	ASP	-1	-0.882	-0.933	53.764	0.015	0.015	0.000	0.000	0.000	0.000
233	B	229	PHE	0	-0.034	-0.041	50.983	0.001	0.001	0.000	0.000	0.000	0.000
234	B	230	LYS	1	0.887	0.938	54.960	-0.012	-0.012	0.000	0.000	0.000	0.000
235	B	231	ARG	1	0.925	0.976	57.544	-0.020	-0.020	0.000	0.000	0.000	0.000
236	B	232	LEU	0	-0.003	-0.002	49.769	0.001	0.001	0.000	0.000	0.000	0.000
237	B	233	GLY	0	-0.014	-0.032	53.426	0.001	0.001	0.000	0.000	0.000	0.000
238	B	234	GLU	-1	-0.915	-0.969	54.460	0.017	0.017	0.000	0.000	0.000	0.000
239	B	235	VAL	0	0.008	0.030	54.267	0.001	0.001	0.000	0.000	0.000	0.000
240	B	236	ILE	0	-0.081	-0.046	50.187	0.001	0.001	0.000	0.000	0.000	0.000
241	B	237	GLU	-1	-0.782	-0.873	52.621	0.020	0.020	0.000	0.000	0.000	0.000
242	B	238	GLU	-1	-0.914	-0.946	54.673	0.024	0.024	0.000	0.000	0.000	0.000
243	B	239	ASN	0	0.016	-0.005	51.233	0.003	0.003	0.000	0.000	0.000	0.000
244	B	240	GLY	0	-0.002	-0.014	51.493	0.002	0.002	0.000	0.000	0.000	0.000
245	B	241	LEU	0	0.001	-0.003	52.303	0.001	0.001	0.000	0.000	0.000	0.000
246	B	242	ARG	1	0.878	0.938	55.498	-0.028	-0.028	0.000	0.000	0.000	0.000
247	B	243	MET	0	-0.043	-0.019	48.538	0.002	0.002	0.000	0.000	0.000	0.000
248	B	244	HIS	0	-0.051	-0.030	49.372	0.001	0.001	0.000	0.000	0.000	0.000
249	B	245	ALA	0	-0.004	0.026	53.866	0.000	0.000	0.000	0.000	0.000	0.000
250	B	246	THR	0	-0.022	-0.038	53.627	0.001	0.001	0.000	0.000	0.000	0.000
251	B	247	ASN	0	0.079	0.059	50.855	0.003	0.003	0.000	0.000	0.000	0.000
252	B	248	LEU	0	0.039	0.025	54.627	0.000	0.000	0.000	0.000	0.000	0.000
253	B	249	GLY	0	0.027	0.019	57.864	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	250	SER	0	-0.031	-0.011	53.696	0.000	0.000	0.000	0.000	0.000	0.000
255	B	251	THR	0	-0.044	-0.026	56.179	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	252	PRO	0	-0.001	0.001	54.786	0.002	0.002	0.000	0.000	0.000	0.000
257	B	253	PRO	0	0.023	0.002	55.695	0.001	0.001	0.000	0.000	0.000	0.000
258	B	254	PHE	0	-0.054	-0.025	49.788	0.000	0.000	0.000	0.000	0.000	0.000
259	B	255	THR	0	0.044	0.018	53.559	0.000	0.000	0.000	0.000	0.000	0.000
260	B	256	TYR	0	-0.091	-0.038	46.323	0.002	0.002	0.000	0.000	0.000	0.000
261	B	257	LEU	0	-0.010	0.011	50.296	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	258	VAL	0	-0.003	-0.009	51.790	0.000	0.000	0.000	0.000	0.000	0.000
263	B	259	GLN	0	-0.010	-0.012	54.222	0.001	0.001	0.000	0.000	0.000	0.000
264	B	260	GLU	-1	-0.767	-0.885	52.236	0.013	0.013	0.000	0.000	0.000	0.000
265	B	261	SER	0	-0.030	-0.041	51.240	0.000	0.000	0.000	0.000	0.000	0.000
266	B	262	TYR	0	-0.003	-0.025	53.471	0.000	0.000	0.000	0.000	0.000	0.000
267	B	263	ASP	-1	-0.831	-0.906	56.359	0.012	0.012	0.000	0.000	0.000	0.000
268	B	264	VAL	0	-0.024	-0.005	51.723	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	265	MET	0	-0.076	-0.040	54.337	0.000	0.000	0.000	0.000	0.000	0.000
270	B	266	ALA	0	-0.003	0.012	56.687	0.000	0.000	0.000	0.000	0.000	0.000
271	B	267	LEU	0	0.023	0.018	55.666	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	268	VAL	0	-0.006	-0.002	53.930	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	269	HIS	0	0.011	0.013	57.164	0.000	0.000	0.000	0.000	0.000	0.000
274	B	270	GLU	-1	-0.891	-0.960	60.672	0.008	0.008	0.000	0.000	0.000	0.000
275	B	271	CYS	0	-0.063	-0.024	57.485	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	272	ARG	1	0.832	0.900	56.711	-0.016	-0.016	0.000	0.000	0.000	0.000
277	B	273	GLU	-1	-0.926	-0.953	60.925	0.010	0.010	0.000	0.000	0.000	0.000
278	B	274	ALA	0	-0.128	-0.056	61.925	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	275	GLY	0	-0.013	-0.004	62.819	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	276	TYR	0	-0.072	-0.046	57.299	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	277	PRO	0	-0.013	-0.009	56.850	0.001	0.001	0.000	0.000	0.000	0.000
282	B	278	CYS	0	-0.041	-0.013	53.504	0.000	0.000	0.000	0.000	0.000	0.000
283	B	279	TYR	0	0.017	0.032	52.977	0.000	0.000	0.000	0.000	0.000	0.000
284	B	280	PHE	0	0.026	0.020	51.470	0.001	0.001	0.000	0.000	0.000	0.000
285	B	281	THR	0	0.042	0.011	47.441	0.002	0.002	0.000	0.000	0.000	0.000
286	B	282	MET	0	0.039	0.024	48.071	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	283	ASP	-1	-0.834	-0.919	43.962	0.040	0.040	0.000	0.000	0.000	0.000
288	B	284	ALA	0	-0.023	-0.012	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	285	GLY	0	-0.093	-0.085	44.622	0.002	0.002	0.000	0.000	0.000	0.000
290	B	286	PRO	0	0.050	0.044	46.104	0.000	0.000	0.000	0.000	0.000	0.000
291	B	287	ASN	0	0.023	0.043	42.957	-0.003	-0.003	0.000	0.000	0.000	0.000
292	B	288	VAL	0	0.002	0.012	47.125	0.002	0.002	0.000	0.000	0.000	0.000
293	B	289	LYS	1	0.839	0.929	43.214	-0.034	-0.034	0.000	0.000	0.000	0.000
294	B	290	ILE	0	0.029	0.007	47.387	0.001	0.001	0.000	0.000	0.000	0.000
295	B	291	LEU	0	0.003	0.019	47.025	0.000	0.000	0.000	0.000	0.000	0.000
296	B	292	VAL	0	0.004	-0.009	48.988	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	293	GLU	-1	-0.792	-0.906	49.629	0.012	0.012	0.000	0.000	0.000	0.000
298	B	294	LYS	1	0.868	0.900	43.256	-0.011	-0.011	0.000	0.000	0.000	0.000
299	B	295	LYS	1	0.882	0.949	49.429	-0.008	-0.008	0.000	0.000	0.000	0.000
300	B	296	ASN	0	0.044	0.025	52.675	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	297	LYS	1	0.919	0.967	44.661	-0.004	-0.004	0.000	0.000	0.000	0.000
302	B	298	GLN	0	-0.047	-0.045	49.988	0.000	0.000	0.000	0.000	0.000	0.000
303	B	299	GLN	0	0.044	0.023	51.848	0.000	0.000	0.000	0.000	0.000	0.000
304	B	300	ILE	0	0.016	0.004	52.272	0.000	0.000	0.000	0.000	0.000	0.000
305	B	301	ILE	0	0.006	-0.009	47.606	0.000	0.000	0.000	0.000	0.000	0.000
306	B	302	ASP	-1	-0.857	-0.921	51.846	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	303	LYS	1	0.872	0.937	54.903	-0.006	-0.006	0.000	0.000	0.000	0.000
308	B	304	LEU	0	-0.024	-0.014	50.741	0.000	0.000	0.000	0.000	0.000	0.000
309	B	305	LEU	0	0.042	0.020	50.332	0.000	0.000	0.000	0.000	0.000	0.000
310	B	306	THR	0	-0.159	-0.060	54.174	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	307	GLN	0	-0.018	-0.015	56.245	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	308	PHE	0	-0.030	-0.012	51.526	0.001	0.001	0.000	0.000	0.000	0.000
313	B	309	ASP	-1	-0.866	-0.926	49.696	0.002	0.002	0.000	0.000	0.000	0.000
314	B	310	ASN	0	-0.011	-0.045	47.325	0.001	0.001	0.000	0.000	0.000	0.000
315	B	311	ASN	0	-0.035	-0.019	44.492	0.001	0.001	0.000	0.000	0.000	0.000
316	B	312	GLN	0	-0.026	-0.010	44.521	0.000	0.000	0.000	0.000	0.000	0.000
317	B	313	ILE	0	-0.019	0.012	46.422	0.003	0.003	0.000	0.000	0.000	0.000
318	B	314	ILE	0	-0.023	0.002	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	315	ASP	-1	-0.865	-0.932	42.837	0.007	0.007	0.000	0.000	0.000	0.000
320	B	316	SER	0	-0.068	-0.061	39.328	0.000	0.000	0.000	0.000	0.000	0.000
321	B	317	ASP	-1	-0.828	-0.896	40.512	0.009	0.009	0.000	0.000	0.000	0.000
322	B	318	ILE	0	-0.009	-0.001	40.144	0.003	0.003	0.000	0.000	0.000	0.000
323	B	319	ILE	0	-0.005	0.002	33.419	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	320	ALA	0	0.092	0.036	37.792	0.003	0.003	0.000	0.000	0.000	0.000
325	B	321	THR	0	-0.007	0.004	33.324	0.000	0.000	0.000	0.000	0.000	0.000
326	B	322	GLY	0	-0.025	-0.022	33.143	0.000	0.000	0.000	0.000	0.000	0.000
327	B	323	ILE	0	-0.087	-0.035	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	324	GLU	-1	-0.863	-0.931	26.508	0.039	0.039	0.000	0.000	0.000	0.000
329	B	325	ILE	0	-0.009	-0.016	19.524	0.010	0.010	0.000	0.000	0.000	0.000
330	B	326	ILE	0	-0.050	-0.029	19.577	-0.014	-0.014	0.000	0.000	0.000	0.000
331	B	327	GLU	-1	-0.941	-0.970	17.145	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1000:HIS)