FMO DATABASE

FMODB ID: 3JKML

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	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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5249886.65803
FMO2-HF: Nuclear repulsion	5117971.860419
FMO2-HF: Total energy	-131914.797611
FMO2-MP2: Total energy	-132297.596102

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.
-18.766	-14.401	10.16	-5.001	-9.523	0.014

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 : 0.076 / q_NPA : 0.038

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	1002	LEU	0	-0.027	-0.033	2.103	-13.405	-12.295	7.862	-3.199	-5.772	0.025
4	B	1003	GLU	-1	-0.951	-0.956	2.189	-5.749	-3.212	2.285	-1.608	-3.214	-0.011
5	B	1	MET	0	-0.062	-0.026	3.351	-0.178	0.540	0.013	-0.194	-0.537	0.000
6	B	2	ILE	0	-0.028	-0.027	5.931	0.010	0.010	0.000	0.000	0.000	0.000
7	B	3	LYS	1	0.948	1.002	8.868	-0.209	-0.209	0.000	0.000	0.000	0.000
8	B	4	SER	0	-0.026	-0.022	11.441	-0.019	-0.019	0.000	0.000	0.000	0.000
9	B	5	GLY	0	0.057	0.033	13.663	-0.019	-0.019	0.000	0.000	0.000	0.000
10	B	6	LYS	1	0.883	0.932	16.670	-0.028	-0.028	0.000	0.000	0.000	0.000
11	B	7	ALA	0	0.009	0.029	18.877	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	8	ARG	1	0.812	0.878	22.686	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	9	ALA	0	0.005	0.019	25.767	0.001	0.001	0.000	0.000	0.000	0.000
14	B	10	HIS	1	0.916	0.955	29.044	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	11	THR	0	-0.029	-0.003	32.299	0.003	0.003	0.000	0.000	0.000	0.000
16	B	12	ASN	0	0.021	0.009	34.927	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	13	ILE	0	-0.026	-0.022	38.121	0.000	0.000	0.000	0.000	0.000	0.000
18	B	14	ALA	0	-0.032	-0.023	41.533	0.000	0.000	0.000	0.000	0.000	0.000
19	B	15	LEU	0	0.035	0.016	43.965	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	16	ILE	0	0.033	0.038	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	17	LYS	1	0.839	0.894	45.946	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	18	TYR	0	-0.003	0.000	40.741	0.001	0.001	0.000	0.000	0.000	0.000
23	B	19	TRP	0	0.027	-0.003	45.306	0.000	0.000	0.000	0.000	0.000	0.000
24	B	20	GLY	0	0.078	0.049	46.373	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	21	LYS	1	0.756	0.874	40.950	-0.032	-0.032	0.000	0.000	0.000	0.000
26	B	22	LYS	1	0.977	0.989	45.077	-0.035	-0.035	0.000	0.000	0.000	0.000
27	B	23	ASP	-1	-0.879	-0.944	40.884	0.042	0.042	0.000	0.000	0.000	0.000
28	B	24	GLU	-1	-0.744	-0.866	41.623	0.034	0.034	0.000	0.000	0.000	0.000
29	B	25	ALA	0	-0.024	-0.003	37.489	0.001	0.001	0.000	0.000	0.000	0.000
30	B	26	LEU	0	0.010	0.000	36.086	0.003	0.003	0.000	0.000	0.000	0.000
31	B	27	ILE	0	-0.081	-0.025	35.714	0.000	0.000	0.000	0.000	0.000	0.000
32	B	28	ILE	0	0.059	0.039	39.137	0.000	0.000	0.000	0.000	0.000	0.000
33	B	29	PRO	0	-0.041	0.003	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	30	MET	0	-0.030	-0.030	44.482	0.001	0.001	0.000	0.000	0.000	0.000
35	B	31	ASN	0	-0.047	-0.030	47.332	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	32	ASN	0	0.032	0.005	45.802	0.002	0.002	0.000	0.000	0.000	0.000
37	B	33	SER	0	-0.008	0.012	43.434	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	34	ILE	0	0.080	0.048	44.321	0.001	0.001	0.000	0.000	0.000	0.000
39	B	35	SER	0	-0.046	-0.023	40.409	0.000	0.000	0.000	0.000	0.000	0.000
40	B	36	VAL	0	0.043	0.039	41.786	0.000	0.000	0.000	0.000	0.000	0.000
41	B	37	THR	0	-0.024	-0.032	35.230	0.000	0.000	0.000	0.000	0.000	0.000
42	B	38	LEU	0	-0.035	-0.008	37.309	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	39	GLU	-1	-0.900	-0.964	35.263	0.002	0.002	0.000	0.000	0.000	0.000
44	B	40	LYS	1	0.816	0.891	34.424	0.009	0.009	0.000	0.000	0.000	0.000
45	B	41	PHE	0	-0.029	-0.018	33.753	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	42	TYR	0	0.020	0.012	27.068	0.004	0.004	0.000	0.000	0.000	0.000
47	B	43	THR	0	-0.033	-0.005	25.650	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	44	GLU	-1	-0.764	-0.854	22.597	0.009	0.009	0.000	0.000	0.000	0.000
49	B	45	THR	0	-0.041	-0.029	20.905	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	46	LYS	1	0.886	0.939	12.383	-0.114	-0.114	0.000	0.000	0.000	0.000
51	B	47	VAL	0	-0.015	-0.006	16.836	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	48	THR	0	-0.005	-0.012	10.318	0.034	0.034	0.000	0.000	0.000	0.000
53	B	49	PHE	0	-0.002	-0.010	13.509	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	50	ASN	0	0.054	0.005	8.865	0.184	0.184	0.000	0.000	0.000	0.000
55	B	51	ASP	-1	-0.857	-0.914	7.387	0.235	0.235	0.000	0.000	0.000	0.000
56	B	52	GLN	0	-0.061	-0.033	7.361	0.023	0.023	0.000	0.000	0.000	0.000
57	B	53	LEU	0	-0.096	-0.025	10.705	-0.035	-0.035	0.000	0.000	0.000	0.000
58	B	54	THR	0	0.004	-0.009	13.986	-0.025	-0.025	0.000	0.000	0.000	0.000
59	B	55	GLN	0	-0.017	-0.008	17.328	-0.037	-0.037	0.000	0.000	0.000	0.000
60	B	56	ASP	-1	-0.704	-0.811	18.109	0.185	0.185	0.000	0.000	0.000	0.000
61	B	57	GLN	0	-0.075	-0.031	15.578	-0.044	-0.044	0.000	0.000	0.000	0.000
62	B	58	PHE	0	0.018	0.003	19.303	0.008	0.008	0.000	0.000	0.000	0.000
63	B	59	TRP	0	0.041	0.024	16.743	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	60	LEU	0	-0.035	-0.021	21.552	0.007	0.007	0.000	0.000	0.000	0.000
65	B	61	ASN	0	-0.010	-0.004	24.325	0.000	0.000	0.000	0.000	0.000	0.000
66	B	62	GLY	0	0.025	0.022	21.586	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	63	GLU	-1	-0.927	-0.957	22.671	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	64	LYS	1	0.827	0.920	19.236	-0.052	-0.052	0.000	0.000	0.000	0.000
69	B	65	VAL	0	-0.012	-0.006	23.200	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	66	SER	0	0.030	0.004	24.884	0.012	0.012	0.000	0.000	0.000	0.000
71	B	67	GLY	0	-0.010	-0.002	27.469	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	68	LYS	1	0.941	0.941	29.744	-0.024	-0.024	0.000	0.000	0.000	0.000
73	B	69	GLU	-1	-0.793	-0.885	29.212	0.039	0.039	0.000	0.000	0.000	0.000
74	B	70	LEU	0	0.038	0.037	23.058	0.002	0.002	0.000	0.000	0.000	0.000
75	B	71	GLU	-1	-0.875	-0.929	26.526	0.064	0.064	0.000	0.000	0.000	0.000
76	B	72	LYS	1	0.780	0.862	28.935	-0.040	-0.040	0.000	0.000	0.000	0.000
77	B	73	ILE	0	0.037	0.026	23.969	0.002	0.002	0.000	0.000	0.000	0.000
78	B	74	SER	0	-0.024	-0.012	23.248	0.007	0.007	0.000	0.000	0.000	0.000
79	B	75	LYS	1	0.863	0.917	25.032	-0.059	-0.059	0.000	0.000	0.000	0.000
80	B	76	TYR	0	-0.018	-0.029	25.779	0.002	0.002	0.000	0.000	0.000	0.000
81	B	77	MET	0	0.006	0.000	20.062	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	78	ASP	-1	-0.817	-0.887	22.759	0.129	0.129	0.000	0.000	0.000	0.000
83	B	79	ILE	0	-0.065	-0.023	24.308	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	80	VAL	0	-0.017	-0.014	21.544	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	81	ARG	1	0.761	0.855	18.671	-0.157	-0.157	0.000	0.000	0.000	0.000
86	B	82	ASN	0	-0.077	-0.045	21.398	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	83	ARG	1	0.846	0.911	24.220	-0.078	-0.078	0.000	0.000	0.000	0.000
88	B	84	ALA	0	-0.013	-0.007	19.907	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	85	GLY	0	-0.011	0.017	20.513	0.000	0.000	0.000	0.000	0.000	0.000
90	B	86	ILE	0	-0.058	-0.031	13.603	0.004	0.004	0.000	0.000	0.000	0.000
91	B	87	ASP	-1	-0.886	-0.958	15.472	0.177	0.177	0.000	0.000	0.000	0.000
92	B	88	TRP	0	-0.040	-0.017	9.041	0.011	0.011	0.000	0.000	0.000	0.000
93	B	89	TYR	0	0.019	0.007	14.930	-0.017	-0.017	0.000	0.000	0.000	0.000
94	B	90	ALA	0	-0.004	-0.013	14.820	0.046	0.046	0.000	0.000	0.000	0.000
95	B	91	GLU	-1	-0.864	-0.919	13.431	0.142	0.142	0.000	0.000	0.000	0.000
96	B	92	ILE	0	-0.033	-0.038	16.053	0.010	0.010	0.000	0.000	0.000	0.000
97	B	93	GLU	-1	-0.839	-0.926	15.336	0.008	0.008	0.000	0.000	0.000	0.000
98	B	94	SER	0	-0.033	-0.023	18.875	0.001	0.001	0.000	0.000	0.000	0.000
99	B	95	ASP	-1	-0.842	-0.915	22.049	-0.022	-0.022	0.000	0.000	0.000	0.000
100	B	96	ASN	0	-0.036	-0.027	24.660	0.008	0.008	0.000	0.000	0.000	0.000
101	B	97	PHE	0	0.018	0.011	25.494	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	98	VAL	0	0.035	0.005	30.605	0.001	0.001	0.000	0.000	0.000	0.000
103	B	99	PRO	0	0.005	0.018	33.093	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	100	THR	0	-0.006	-0.039	33.025	0.001	0.001	0.000	0.000	0.000	0.000
105	B	101	ALA	0	-0.006	0.005	35.927	0.001	0.001	0.000	0.000	0.000	0.000
106	B	102	ALA	0	-0.002	0.010	37.620	0.000	0.000	0.000	0.000	0.000	0.000
107	B	103	GLY	0	0.000	0.002	39.330	0.001	0.001	0.000	0.000	0.000	0.000
108	B	104	LEU	0	-0.029	-0.005	37.718	0.002	0.002	0.000	0.000	0.000	0.000
109	B	105	ALA	0	-0.035	-0.015	36.610	0.001	0.001	0.000	0.000	0.000	0.000
110	B	106	SER	0	0.094	0.040	31.312	0.000	0.000	0.000	0.000	0.000	0.000
111	B	107	SER	0	-0.048	-0.006	31.900	0.003	0.003	0.000	0.000	0.000	0.000
112	B	108	ALA	0	-0.001	-0.014	32.086	0.004	0.004	0.000	0.000	0.000	0.000
113	B	109	SER	0	0.089	0.030	30.100	0.002	0.002	0.000	0.000	0.000	0.000
114	B	110	ALA	0	-0.008	-0.015	27.762	0.005	0.005	0.000	0.000	0.000	0.000
115	B	111	TYR	0	0.016	-0.008	26.983	0.007	0.007	0.000	0.000	0.000	0.000
116	B	112	ALA	0	0.021	0.027	28.007	0.006	0.006	0.000	0.000	0.000	0.000
117	B	113	ALA	0	0.010	0.012	24.899	0.006	0.006	0.000	0.000	0.000	0.000
118	B	114	LEU	0	-0.001	-0.008	21.869	0.010	0.010	0.000	0.000	0.000	0.000
119	B	115	ALA	0	0.026	0.020	23.175	0.014	0.014	0.000	0.000	0.000	0.000
120	B	116	ALA	0	0.012	-0.002	24.336	0.008	0.008	0.000	0.000	0.000	0.000
121	B	117	ALA	0	-0.016	-0.004	19.651	0.008	0.008	0.000	0.000	0.000	0.000
122	B	118	CYS	0	-0.031	-0.020	19.438	0.028	0.028	0.000	0.000	0.000	0.000
123	B	119	ASN	0	0.041	0.024	20.083	0.013	0.013	0.000	0.000	0.000	0.000
124	B	120	GLN	0	-0.018	0.003	18.032	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	121	ALA	0	-0.032	-0.019	15.848	0.009	0.009	0.000	0.000	0.000	0.000
126	B	122	LEU	0	-0.081	-0.042	15.381	0.028	0.028	0.000	0.000	0.000	0.000
127	B	123	ASP	-1	-0.890	-0.920	17.399	0.110	0.110	0.000	0.000	0.000	0.000
128	B	124	MET	0	-0.058	-0.027	19.230	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	125	GLN	0	-0.088	-0.039	21.127	-0.017	-0.017	0.000	0.000	0.000	0.000
130	B	126	LEU	0	-0.063	-0.025	24.425	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	127	SER	0	0.016	-0.007	27.384	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	128	ASP	-1	-0.806	-0.907	30.524	0.052	0.052	0.000	0.000	0.000	0.000
133	B	129	LYS	1	0.846	0.910	32.551	-0.052	-0.052	0.000	0.000	0.000	0.000
134	B	130	ASP	-1	-0.831	-0.903	30.266	0.060	0.060	0.000	0.000	0.000	0.000
135	B	131	LEU	0	0.036	0.024	26.790	0.003	0.003	0.000	0.000	0.000	0.000
136	B	132	SER	0	-0.025	-0.032	30.021	0.000	0.000	0.000	0.000	0.000	0.000
137	B	133	ARG	1	0.743	0.859	32.597	-0.060	-0.060	0.000	0.000	0.000	0.000
138	B	134	LEU	0	0.013	0.005	25.478	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	135	ALA	0	0.026	0.036	30.136	0.002	0.002	0.000	0.000	0.000	0.000
140	B	136	ARG	1	0.750	0.870	31.054	-0.053	-0.053	0.000	0.000	0.000	0.000
141	B	137	ILE	0	-0.059	-0.015	30.802	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	138	GLY	0	0.002	0.001	31.142	0.002	0.002	0.000	0.000	0.000	0.000
143	B	139	SER	0	-0.084	-0.052	32.123	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	140	GLY	0	0.069	0.033	34.650	0.000	0.000	0.000	0.000	0.000	0.000
145	B	141	SER	0	-0.029	-0.022	36.854	0.001	0.001	0.000	0.000	0.000	0.000
146	B	142	ALA	0	0.015	0.018	32.016	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	143	SER	0	-0.015	0.002	33.477	0.001	0.001	0.000	0.000	0.000	0.000
148	B	144	ARG	1	0.898	0.925	35.261	-0.025	-0.025	0.000	0.000	0.000	0.000
149	B	145	SER	0	-0.028	-0.016	32.557	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	146	ILE	0	-0.043	0.001	30.728	0.001	0.001	0.000	0.000	0.000	0.000
151	B	147	TYR	0	-0.019	-0.024	32.702	0.001	0.001	0.000	0.000	0.000	0.000
152	B	148	GLY	0	0.049	0.044	35.605	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	149	GLY	0	0.010	-0.013	36.917	0.001	0.001	0.000	0.000	0.000	0.000
154	B	150	PHE	0	0.009	0.004	40.660	0.000	0.000	0.000	0.000	0.000	0.000
155	B	151	ALA	0	0.011	0.024	39.399	0.002	0.002	0.000	0.000	0.000	0.000
156	B	152	GLU	-1	-0.739	-0.861	41.406	0.022	0.022	0.000	0.000	0.000	0.000
157	B	153	TRP	0	-0.101	-0.040	40.044	0.002	0.002	0.000	0.000	0.000	0.000
158	B	154	GLU	-1	-0.902	-0.955	41.932	0.029	0.029	0.000	0.000	0.000	0.000
159	B	155	LYS	1	0.924	0.950	42.228	-0.023	-0.023	0.000	0.000	0.000	0.000
160	B	156	GLY	0	0.047	0.035	42.874	0.002	0.002	0.000	0.000	0.000	0.000
161	B	157	TYR	0	-0.056	-0.046	43.004	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	158	SER	0	0.006	-0.001	40.013	0.000	0.000	0.000	0.000	0.000	0.000
163	B	159	ASP	-1	-0.713	-0.851	33.702	0.060	0.060	0.000	0.000	0.000	0.000
164	B	160	GLU	-1	-0.844	-0.913	34.914	0.057	0.057	0.000	0.000	0.000	0.000
165	B	161	THR	0	0.036	-0.005	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	162	SER	0	-0.038	-0.003	38.892	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	163	TYR	0	0.035	0.011	36.671	0.005	0.005	0.000	0.000	0.000	0.000
168	B	164	ALA	0	-0.011	-0.001	37.324	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	165	VAL	0	0.012	0.018	37.866	0.003	0.003	0.000	0.000	0.000	0.000
170	B	166	PRO	0	0.017	0.018	38.682	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	167	LEU	0	-0.047	-0.041	40.748	0.000	0.000	0.000	0.000	0.000	0.000
172	B	168	GLU	-1	-0.893	-0.949	43.893	0.016	0.016	0.000	0.000	0.000	0.000
173	B	169	SER	0	-0.004	-0.035	45.133	0.000	0.000	0.000	0.000	0.000	0.000
174	B	170	ASN	0	-0.008	0.003	46.828	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	171	HIS	0	0.042	0.013	42.520	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	172	PHE	0	-0.039	-0.011	45.983	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	173	GLU	-1	-0.814	-0.906	42.353	0.011	0.011	0.000	0.000	0.000	0.000
178	B	174	ASP	-1	-0.885	-0.939	42.946	0.004	0.004	0.000	0.000	0.000	0.000
179	B	175	ASP	-1	-0.907	-0.952	45.254	0.001	0.001	0.000	0.000	0.000	0.000
180	B	176	LEU	0	-0.060	-0.006	46.532	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	177	ALA	0	-0.014	-0.016	44.732	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	178	MET	0	-0.025	-0.011	42.773	0.002	0.002	0.000	0.000	0.000	0.000
183	B	179	ILE	0	-0.016	0.000	44.438	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	180	PHE	0	-0.020	-0.030	40.750	0.002	0.002	0.000	0.000	0.000	0.000
185	B	181	VAL	0	0.043	0.018	45.256	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	182	VAL	0	-0.060	-0.043	42.550	0.002	0.002	0.000	0.000	0.000	0.000
187	B	183	ILE	0	-0.004	-0.006	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	184	ASN	0	-0.021	-0.006	46.446	0.002	0.002	0.000	0.000	0.000	0.000
189	B	185	GLN	0	0.000	0.000	47.082	0.001	0.001	0.000	0.000	0.000	0.000
190	B	186	HIS	0	0.029	0.012	48.021	0.000	0.000	0.000	0.000	0.000	0.000
191	B	187	SER	0	-0.027	-0.007	49.111	0.000	0.000	0.000	0.000	0.000	0.000
192	B	188	LYS	1	0.975	0.985	41.695	-0.015	-0.015	0.000	0.000	0.000	0.000
193	B	189	LYS	1	0.991	0.998	40.875	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	190	VAL	0	0.057	0.032	45.309	0.001	0.001	0.000	0.000	0.000	0.000
195	B	191	PRO	0	-0.014	-0.016	41.304	0.000	0.000	0.000	0.000	0.000	0.000
196	B	192	SER	0	0.060	0.029	40.308	0.001	0.001	0.000	0.000	0.000	0.000
197	B	193	ARG	1	0.900	0.969	36.521	-0.042	-0.042	0.000	0.000	0.000	0.000
198	B	194	TYR	0	0.044	0.009	42.152	0.001	0.001	0.000	0.000	0.000	0.000
199	B	195	GLY	0	0.029	0.007	44.918	0.000	0.000	0.000	0.000	0.000	0.000
200	B	196	MET	0	-0.004	0.011	43.055	0.000	0.000	0.000	0.000	0.000	0.000
201	B	197	SER	0	-0.046	-0.030	45.691	0.000	0.000	0.000	0.000	0.000	0.000
202	B	198	LEU	0	-0.033	-0.005	47.709	0.000	0.000	0.000	0.000	0.000	0.000
203	B	199	THR	0	0.004	-0.023	50.425	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	200	ARG	1	0.907	0.968	48.453	-0.027	-0.027	0.000	0.000	0.000	0.000
205	B	201	ASN	0	-0.110	-0.066	48.360	0.000	0.000	0.000	0.000	0.000	0.000
206	B	202	THR	0	-0.013	0.006	52.590	0.000	0.000	0.000	0.000	0.000	0.000
207	B	203	SER	0	-0.099	-0.043	55.033	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	204	ARG	1	0.896	0.933	56.812	-0.013	-0.013	0.000	0.000	0.000	0.000
209	B	205	PHE	0	-0.010	0.000	58.648	0.000	0.000	0.000	0.000	0.000	0.000
210	B	206	TYR	0	0.024	-0.020	50.284	0.000	0.000	0.000	0.000	0.000	0.000
211	B	207	GLN	0	-0.070	-0.049	56.431	0.001	0.001	0.000	0.000	0.000	0.000
212	B	208	TYR	0	0.056	0.031	58.919	0.000	0.000	0.000	0.000	0.000	0.000
213	B	209	TRP	0	-0.051	-0.032	49.837	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	210	LEU	0	-0.061	-0.035	52.818	0.000	0.000	0.000	0.000	0.000	0.000
215	B	211	ASP	-1	-0.848	-0.917	55.990	0.016	0.016	0.000	0.000	0.000	0.000
216	B	212	HIS	0	-0.044	-0.025	57.895	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	213	ILE	0	-0.022	0.008	50.754	0.000	0.000	0.000	0.000	0.000	0.000
218	B	214	ASP	-1	-0.918	-0.973	53.471	0.020	0.020	0.000	0.000	0.000	0.000
219	B	215	GLU	-1	-0.874	-0.933	55.112	0.013	0.013	0.000	0.000	0.000	0.000
220	B	216	ASP	-1	-0.748	-0.828	53.788	0.013	0.013	0.000	0.000	0.000	0.000
221	B	217	LEU	0	-0.087	-0.052	48.869	0.000	0.000	0.000	0.000	0.000	0.000
222	B	218	ALA	0	-0.018	-0.008	52.413	0.000	0.000	0.000	0.000	0.000	0.000
223	B	219	GLU	-1	-0.748	-0.844	54.812	0.010	0.010	0.000	0.000	0.000	0.000
224	B	220	ALA	0	-0.006	-0.006	50.928	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	221	LYS	1	0.830	0.893	48.300	-0.021	-0.021	0.000	0.000	0.000	0.000
226	B	222	ALA	0	0.000	0.009	51.683	0.000	0.000	0.000	0.000	0.000	0.000
227	B	223	ALA	0	0.013	0.016	54.135	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	224	ILE	0	-0.040	-0.024	47.796	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	225	GLN	0	-0.120	-0.069	49.371	0.000	0.000	0.000	0.000	0.000	0.000
230	B	226	ASP	-1	-0.949	-0.968	52.700	0.008	0.008	0.000	0.000	0.000	0.000
231	B	227	LYS	1	0.804	0.937	49.248	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	228	ASP	-1	-0.861	-0.923	53.686	0.005	0.005	0.000	0.000	0.000	0.000
233	B	229	PHE	0	-0.046	-0.056	50.754	0.000	0.000	0.000	0.000	0.000	0.000
234	B	230	LYS	1	0.873	0.930	54.849	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	231	ARG	1	0.871	0.917	57.499	-0.009	-0.009	0.000	0.000	0.000	0.000
236	B	232	LEU	0	-0.014	-0.005	49.582	0.001	0.001	0.000	0.000	0.000	0.000
237	B	233	GLY	0	-0.008	-0.026	53.266	0.001	0.001	0.000	0.000	0.000	0.000
238	B	234	GLU	-1	-0.837	-0.921	54.302	0.005	0.005	0.000	0.000	0.000	0.000
239	B	235	VAL	0	0.002	0.016	54.240	0.000	0.000	0.000	0.000	0.000	0.000
240	B	236	ILE	0	-0.073	-0.034	50.121	0.001	0.001	0.000	0.000	0.000	0.000
241	B	237	GLU	-1	-0.747	-0.831	52.413	0.005	0.005	0.000	0.000	0.000	0.000
242	B	238	GLU	-1	-0.890	-0.931	54.470	0.010	0.010	0.000	0.000	0.000	0.000
243	B	239	ASN	0	0.028	0.002	50.911	0.001	0.001	0.000	0.000	0.000	0.000
244	B	240	GLY	0	-0.007	-0.014	51.253	0.001	0.001	0.000	0.000	0.000	0.000
245	B	241	LEU	0	-0.014	-0.010	52.066	0.000	0.000	0.000	0.000	0.000	0.000
246	B	242	ARG	1	0.832	0.884	55.250	-0.012	-0.012	0.000	0.000	0.000	0.000
247	B	243	MET	0	-0.042	-0.012	48.717	0.001	0.001	0.000	0.000	0.000	0.000
248	B	244	HIS	0	-0.022	-0.021	49.100	0.001	0.001	0.000	0.000	0.000	0.000
249	B	245	ALA	0	-0.008	0.019	53.586	0.000	0.000	0.000	0.000	0.000	0.000
250	B	246	THR	0	-0.036	-0.037	53.421	0.001	0.001	0.000	0.000	0.000	0.000
251	B	247	ASN	0	0.032	0.038	50.665	0.002	0.002	0.000	0.000	0.000	0.000
252	B	248	LEU	0	0.054	0.032	54.314	0.000	0.000	0.000	0.000	0.000	0.000
253	B	249	GLY	0	0.019	0.010	57.547	0.000	0.000	0.000	0.000	0.000	0.000
254	B	250	SER	0	-0.030	-0.011	53.510	0.000	0.000	0.000	0.000	0.000	0.000
255	B	251	THR	0	-0.018	0.001	55.843	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	252	PRO	0	-0.007	-0.014	54.465	0.001	0.001	0.000	0.000	0.000	0.000
257	B	253	PRO	0	0.020	-0.001	55.345	0.001	0.001	0.000	0.000	0.000	0.000
258	B	254	PHE	0	-0.059	-0.025	49.617	0.000	0.000	0.000	0.000	0.000	0.000
259	B	255	THR	0	0.029	0.013	53.290	0.000	0.000	0.000	0.000	0.000	0.000
260	B	256	TYR	0	-0.082	-0.038	45.786	0.001	0.001	0.000	0.000	0.000	0.000
261	B	257	LEU	0	-0.011	0.012	50.001	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	258	VAL	0	-0.018	-0.019	51.466	0.000	0.000	0.000	0.000	0.000	0.000
263	B	259	GLN	0	-0.043	-0.040	53.936	0.001	0.001	0.000	0.000	0.000	0.000
264	B	260	GLU	-1	-0.769	-0.885	51.594	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	261	SER	0	-0.025	-0.036	51.033	0.000	0.000	0.000	0.000	0.000	0.000
266	B	262	TYR	0	-0.003	-0.022	53.219	0.000	0.000	0.000	0.000	0.000	0.000
267	B	263	ASP	-1	-0.802	-0.883	56.231	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	264	VAL	0	-0.017	-0.003	51.459	0.000	0.000	0.000	0.000	0.000	0.000
269	B	265	MET	0	-0.077	-0.040	53.739	0.000	0.000	0.000	0.000	0.000	0.000
270	B	266	ALA	0	0.001	0.011	56.471	0.000	0.000	0.000	0.000	0.000	0.000
271	B	267	LEU	0	0.041	0.023	55.884	0.000	0.000	0.000	0.000	0.000	0.000
272	B	268	VAL	0	-0.002	0.001	53.853	0.000	0.000	0.000	0.000	0.000	0.000
273	B	269	HIS	0	-0.034	-0.017	56.984	0.000	0.000	0.000	0.000	0.000	0.000
274	B	270	GLU	-1	-0.878	-0.940	60.488	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	271	CYS	0	-0.069	-0.039	57.483	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	272	ARG	1	0.780	0.860	56.433	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	273	GLU	-1	-0.880	-0.923	60.777	0.000	0.000	0.000	0.000	0.000	0.000
278	B	274	ALA	0	-0.124	-0.055	61.809	0.000	0.000	0.000	0.000	0.000	0.000
279	B	275	GLY	0	-0.012	-0.004	62.704	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	276	TYR	0	-0.064	-0.043	57.188	0.000	0.000	0.000	0.000	0.000	0.000
281	B	277	PRO	0	-0.006	-0.003	56.679	0.000	0.000	0.000	0.000	0.000	0.000
282	B	278	CYS	0	-0.041	-0.013	53.320	0.000	0.000	0.000	0.000	0.000	0.000
283	B	279	TYR	0	-0.022	0.000	52.815	0.000	0.000	0.000	0.000	0.000	0.000
284	B	280	PHE	0	0.029	0.012	51.283	0.000	0.000	0.000	0.000	0.000	0.000
285	B	281	THR	0	0.041	0.013	47.114	0.001	0.001	0.000	0.000	0.000	0.000
286	B	282	MET	0	0.035	0.026	47.837	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	283	ASP	-1	-0.793	-0.881	43.779	0.015	0.015	0.000	0.000	0.000	0.000
288	B	284	ALA	0	-0.013	-0.001	43.224	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	285	GLY	0	-0.088	-0.094	44.323	0.000	0.000	0.000	0.000	0.000	0.000
290	B	286	PRO	0	0.040	0.046	45.828	0.001	0.001	0.000	0.000	0.000	0.000
291	B	287	ASN	0	0.022	0.029	42.962	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	288	VAL	0	0.012	0.019	46.877	0.002	0.002	0.000	0.000	0.000	0.000
293	B	289	LYS	1	0.800	0.893	43.061	-0.010	-0.010	0.000	0.000	0.000	0.000
294	B	290	ILE	0	0.038	0.005	47.187	0.001	0.001	0.000	0.000	0.000	0.000
295	B	291	LEU	0	0.000	0.021	46.989	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	292	VAL	0	0.008	-0.004	48.734	0.000	0.000	0.000	0.000	0.000	0.000
297	B	293	GLU	-1	-0.722	-0.866	49.518	0.001	0.001	0.000	0.000	0.000	0.000
298	B	294	LYS	1	0.880	0.923	43.300	0.000	0.000	0.000	0.000	0.000	0.000
299	B	295	LYS	1	0.808	0.913	49.355	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	296	ASN	0	0.025	0.015	52.586	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	297	LYS	1	0.861	0.926	44.211	0.006	0.006	0.000	0.000	0.000	0.000
302	B	298	GLN	0	-0.042	-0.044	49.774	0.000	0.000	0.000	0.000	0.000	0.000
303	B	299	GLN	0	0.054	0.033	51.755	0.000	0.000	0.000	0.000	0.000	0.000
304	B	300	ILE	0	0.003	-0.002	52.258	0.000	0.000	0.000	0.000	0.000	0.000
305	B	301	ILE	0	-0.002	-0.010	47.553	0.000	0.000	0.000	0.000	0.000	0.000
306	B	302	ASP	-1	-0.860	-0.923	51.713	-0.011	-0.011	0.000	0.000	0.000	0.000
307	B	303	LYS	1	0.859	0.924	54.778	0.004	0.004	0.000	0.000	0.000	0.000
308	B	304	LEU	0	-0.015	-0.003	50.673	0.000	0.000	0.000	0.000	0.000	0.000
309	B	305	LEU	0	0.035	0.018	50.298	0.000	0.000	0.000	0.000	0.000	0.000
310	B	306	THR	0	-0.156	-0.072	54.014	0.000	0.000	0.000	0.000	0.000	0.000
311	B	307	GLN	0	-0.042	-0.020	56.060	0.000	0.000	0.000	0.000	0.000	0.000
312	B	308	PHE	0	-0.024	-0.010	51.358	0.001	0.001	0.000	0.000	0.000	0.000
313	B	309	ASP	-1	-0.816	-0.901	49.207	-0.014	-0.014	0.000	0.000	0.000	0.000
314	B	310	ASN	0	-0.031	-0.042	46.924	0.000	0.000	0.000	0.000	0.000	0.000
315	B	311	ASN	0	-0.082	-0.049	44.529	0.001	0.001	0.000	0.000	0.000	0.000
316	B	312	GLN	0	-0.011	-0.006	44.324	0.000	0.000	0.000	0.000	0.000	0.000
317	B	313	ILE	0	-0.022	0.008	46.239	0.002	0.002	0.000	0.000	0.000	0.000
318	B	314	ILE	0	-0.020	-0.002	39.835	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	315	ASP	-1	-0.792	-0.878	42.640	-0.007	-0.007	0.000	0.000	0.000	0.000
320	B	316	SER	0	-0.038	-0.020	39.166	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	317	ASP	-1	-0.791	-0.884	40.409	-0.003	-0.003	0.000	0.000	0.000	0.000
322	B	318	ILE	0	0.005	0.007	40.036	0.001	0.001	0.000	0.000	0.000	0.000
323	B	319	ILE	0	0.005	0.011	33.374	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	320	ALA	0	0.079	0.030	37.715	0.002	0.002	0.000	0.000	0.000	0.000
325	B	321	THR	0	-0.007	0.001	33.446	0.001	0.001	0.000	0.000	0.000	0.000
326	B	322	GLY	0	-0.019	-0.018	33.061	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	323	ILE	0	-0.079	-0.033	27.142	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	324	GLU	-1	-0.800	-0.871	26.501	0.020	0.020	0.000	0.000	0.000	0.000
329	B	325	ILE	0	0.003	-0.006	19.482	0.004	0.004	0.000	0.000	0.000	0.000
330	B	326	ILE	0	-0.068	-0.038	19.204	-0.011	-0.011	0.000	0.000	0.000	0.000
331	B	327	GLU	-1	-0.932	-0.965	17.198	0.058	0.058	0.000	0.000	0.000	0.000

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