FMO DATABASE

FMODB ID: LNQV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5252223.845718
FMO2-HF: Nuclear repulsion	5120307.84688
FMO2-HF: Total energy	-131915.998838
FMO2-MP2: Total energy	-132298.654515

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.
-18.627	-15.739	11.633	-4.829	-9.692	0.013

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 : 0.068 / q_NPA : 0.034

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	-0.023	-0.033	2.090	-13.616	-12.731	8.319	-3.133	-6.070	0.024
4	B	1003	GLU	-1	-0.925	-0.945	2.075	-5.367	-3.755	3.314	-1.636	-3.291	-0.011
5	B	1	MET	0	-0.053	-0.013	3.986	-0.127	0.264	0.000	-0.060	-0.331	0.000
6	B	2	ILE	0	-0.006	-0.011	6.450	-0.102	-0.102	0.000	0.000	0.000	0.000
7	B	3	LYS	1	0.885	0.957	8.924	-0.298	-0.298	0.000	0.000	0.000	0.000
8	B	4	SER	0	-0.016	-0.016	11.216	-0.040	-0.040	0.000	0.000	0.000	0.000
9	B	5	GLY	0	0.083	0.041	13.586	-0.015	-0.015	0.000	0.000	0.000	0.000
10	B	6	LYS	1	0.860	0.919	16.234	-0.048	-0.048	0.000	0.000	0.000	0.000
11	B	7	ALA	0	0.030	0.034	18.680	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	8	ARG	1	0.800	0.865	22.496	-0.031	-0.031	0.000	0.000	0.000	0.000
13	B	9	ALA	0	0.018	0.028	25.701	0.001	0.001	0.000	0.000	0.000	0.000
14	B	10	HIS	1	0.874	0.937	28.918	-0.027	-0.027	0.000	0.000	0.000	0.000
15	B	11	THR	0	-0.032	-0.013	32.279	0.003	0.003	0.000	0.000	0.000	0.000
16	B	12	ASN	0	0.031	0.015	34.709	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	13	ILE	0	-0.017	-0.004	37.985	0.000	0.000	0.000	0.000	0.000	0.000
18	B	14	ALA	0	-0.016	-0.019	41.272	0.000	0.000	0.000	0.000	0.000	0.000
19	B	15	LEU	0	0.044	0.025	43.753	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	16	ILE	0	0.027	0.030	46.701	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	17	LYS	1	0.843	0.898	45.978	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	18	TYR	0	0.031	0.009	40.247	0.001	0.001	0.000	0.000	0.000	0.000
23	B	19	TRP	0	0.006	-0.013	44.801	0.000	0.000	0.000	0.000	0.000	0.000
24	B	20	GLY	0	0.084	0.044	45.761	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	21	LYS	1	0.733	0.855	40.753	-0.030	-0.030	0.000	0.000	0.000	0.000
26	B	22	LYS	1	0.937	0.977	45.018	-0.036	-0.036	0.000	0.000	0.000	0.000
27	B	23	ASP	-1	-0.880	-0.939	41.379	0.042	0.042	0.000	0.000	0.000	0.000
28	B	24	GLU	-1	-0.724	-0.847	41.741	0.033	0.033	0.000	0.000	0.000	0.000
29	B	25	ALA	0	-0.045	-0.007	38.045	0.001	0.001	0.000	0.000	0.000	0.000
30	B	26	LEU	0	0.008	-0.005	36.580	0.003	0.003	0.000	0.000	0.000	0.000
31	B	27	ILE	0	-0.067	-0.019	35.374	0.000	0.000	0.000	0.000	0.000	0.000
32	B	28	ILE	0	0.047	0.034	39.281	0.000	0.000	0.000	0.000	0.000	0.000
33	B	29	PRO	0	-0.013	0.005	41.913	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	30	MET	0	-0.040	-0.024	44.442	0.001	0.001	0.000	0.000	0.000	0.000
35	B	31	ASN	0	-0.039	-0.021	47.261	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	32	ASN	0	0.023	-0.005	45.721	0.001	0.001	0.000	0.000	0.000	0.000
37	B	33	SER	0	-0.009	0.011	43.243	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	34	ILE	0	0.065	0.041	43.791	0.002	0.002	0.000	0.000	0.000	0.000
39	B	35	SER	0	-0.064	-0.036	40.520	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	36	VAL	0	0.023	0.027	41.844	0.000	0.000	0.000	0.000	0.000	0.000
41	B	37	THR	0	-0.032	-0.034	35.418	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	38	LEU	0	-0.024	-0.011	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	39	GLU	-1	-0.868	-0.943	34.799	0.012	0.012	0.000	0.000	0.000	0.000
44	B	40	LYS	1	0.781	0.866	34.536	0.005	0.005	0.000	0.000	0.000	0.000
45	B	41	PHE	0	-0.005	-0.002	33.709	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	42	TYR	0	0.034	0.024	26.823	0.004	0.004	0.000	0.000	0.000	0.000
47	B	43	THR	0	-0.016	-0.004	25.740	-0.006	-0.006	0.000	0.000	0.000	0.000
48	B	44	GLU	-1	-0.755	-0.848	22.567	0.023	0.023	0.000	0.000	0.000	0.000
49	B	45	THR	0	-0.057	-0.043	20.817	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	46	LYS	1	0.893	0.957	12.004	-0.159	-0.159	0.000	0.000	0.000	0.000
51	B	47	VAL	0	0.014	0.005	16.651	-0.018	-0.018	0.000	0.000	0.000	0.000
52	B	48	THR	0	-0.034	-0.045	10.157	0.051	0.051	0.000	0.000	0.000	0.000
53	B	49	PHE	0	0.027	0.021	13.323	-0.015	-0.015	0.000	0.000	0.000	0.000
54	B	50	ASN	0	0.003	-0.019	9.724	0.231	0.231	0.000	0.000	0.000	0.000
55	B	51	ASP	-1	-0.820	-0.901	8.051	0.342	0.342	0.000	0.000	0.000	0.000
56	B	52	GLN	0	-0.070	-0.040	7.783	-0.069	-0.069	0.000	0.000	0.000	0.000
57	B	53	LEU	0	-0.089	-0.015	11.063	-0.055	-0.055	0.000	0.000	0.000	0.000
58	B	54	THR	0	-0.001	-0.017	14.248	-0.027	-0.027	0.000	0.000	0.000	0.000
59	B	55	GLN	0	-0.013	-0.008	17.725	-0.036	-0.036	0.000	0.000	0.000	0.000
60	B	56	ASP	-1	-0.690	-0.794	18.112	0.188	0.188	0.000	0.000	0.000	0.000
61	B	57	GLN	0	-0.069	-0.028	15.047	-0.055	-0.055	0.000	0.000	0.000	0.000
62	B	58	PHE	0	0.017	-0.008	18.565	0.012	0.012	0.000	0.000	0.000	0.000
63	B	59	TRP	0	0.029	0.009	16.155	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	60	LEU	0	-0.037	-0.025	21.059	0.013	0.013	0.000	0.000	0.000	0.000
65	B	61	ASN	0	-0.034	-0.029	24.068	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	62	GLY	0	0.038	0.032	21.600	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	63	GLU	-1	-0.896	-0.937	22.162	-0.039	-0.039	0.000	0.000	0.000	0.000
68	B	64	LYS	1	0.806	0.910	18.346	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	65	VAL	0	-0.023	-0.005	22.854	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	66	SER	0	0.043	0.005	24.173	0.009	0.009	0.000	0.000	0.000	0.000
71	B	67	GLY	0	0.016	0.002	26.786	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	68	LYS	1	0.911	0.931	29.062	-0.017	-0.017	0.000	0.000	0.000	0.000
73	B	69	GLU	-1	-0.793	-0.865	28.617	0.034	0.034	0.000	0.000	0.000	0.000
74	B	70	LEU	0	0.030	0.030	22.272	0.004	0.004	0.000	0.000	0.000	0.000
75	B	71	GLU	-1	-0.869	-0.920	25.876	0.057	0.057	0.000	0.000	0.000	0.000
76	B	72	LYS	1	0.769	0.856	28.358	-0.035	-0.035	0.000	0.000	0.000	0.000
77	B	73	ILE	0	0.036	0.028	23.246	0.003	0.003	0.000	0.000	0.000	0.000
78	B	74	SER	0	-0.025	-0.021	23.285	0.007	0.007	0.000	0.000	0.000	0.000
79	B	75	LYS	1	0.883	0.914	24.747	-0.054	-0.054	0.000	0.000	0.000	0.000
80	B	76	TYR	0	-0.036	-0.041	25.183	0.002	0.002	0.000	0.000	0.000	0.000
81	B	77	MET	0	-0.005	-0.003	19.725	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	78	ASP	-1	-0.819	-0.889	23.111	0.127	0.127	0.000	0.000	0.000	0.000
83	B	79	ILE	0	-0.077	-0.034	24.899	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	80	VAL	0	-0.022	-0.014	21.892	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	81	ARG	1	0.753	0.842	19.367	-0.162	-0.162	0.000	0.000	0.000	0.000
86	B	82	ASN	0	-0.067	-0.032	21.988	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	83	ARG	1	0.840	0.901	24.965	-0.081	-0.081	0.000	0.000	0.000	0.000
88	B	84	ALA	0	0.002	0.001	20.748	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	85	GLY	0	-0.032	0.006	20.918	0.003	0.003	0.000	0.000	0.000	0.000
90	B	86	ILE	0	-0.065	-0.028	14.237	0.004	0.004	0.000	0.000	0.000	0.000
91	B	87	ASP	-1	-0.870	-0.958	16.235	0.173	0.173	0.000	0.000	0.000	0.000
92	B	88	TRP	0	-0.031	-0.016	9.188	0.019	0.019	0.000	0.000	0.000	0.000
93	B	89	TYR	0	0.013	0.010	15.733	-0.017	-0.017	0.000	0.000	0.000	0.000
94	B	90	ALA	0	0.001	-0.012	15.357	0.059	0.059	0.000	0.000	0.000	0.000
95	B	91	GLU	-1	-0.880	-0.930	12.724	0.120	0.120	0.000	0.000	0.000	0.000
96	B	92	ILE	0	-0.020	-0.023	15.463	0.019	0.019	0.000	0.000	0.000	0.000
97	B	93	GLU	-1	-0.846	-0.916	14.727	0.003	0.003	0.000	0.000	0.000	0.000
98	B	94	SER	0	-0.042	-0.028	18.645	0.007	0.007	0.000	0.000	0.000	0.000
99	B	95	ASP	-1	-0.848	-0.924	21.662	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	96	ASN	0	-0.034	-0.019	24.587	0.009	0.009	0.000	0.000	0.000	0.000
101	B	97	PHE	0	0.035	0.031	25.237	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	98	VAL	0	0.039	0.002	30.202	0.002	0.002	0.000	0.000	0.000	0.000
103	B	99	PRO	0	0.029	0.038	32.958	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	100	THR	0	-0.036	-0.042	32.402	0.001	0.001	0.000	0.000	0.000	0.000
105	B	101	ALA	0	-0.011	-0.010	35.273	0.001	0.001	0.000	0.000	0.000	0.000
106	B	102	ALA	0	0.006	0.017	36.948	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	103	GLY	0	0.014	0.007	39.004	0.001	0.001	0.000	0.000	0.000	0.000
108	B	104	LEU	0	-0.024	-0.005	37.427	0.003	0.003	0.000	0.000	0.000	0.000
109	B	105	ALA	0	-0.021	-0.016	36.490	0.000	0.000	0.000	0.000	0.000	0.000
110	B	106	SER	0	0.080	0.038	31.171	0.002	0.002	0.000	0.000	0.000	0.000
111	B	107	SER	0	-0.053	-0.023	31.655	0.003	0.003	0.000	0.000	0.000	0.000
112	B	108	ALA	0	0.015	0.004	31.950	0.005	0.005	0.000	0.000	0.000	0.000
113	B	109	SER	0	0.078	0.017	29.944	0.003	0.003	0.000	0.000	0.000	0.000
114	B	110	ALA	0	-0.005	-0.005	27.476	0.006	0.006	0.000	0.000	0.000	0.000
115	B	111	TYR	0	0.002	-0.007	26.724	0.008	0.008	0.000	0.000	0.000	0.000
116	B	112	ALA	0	0.025	0.029	27.658	0.007	0.007	0.000	0.000	0.000	0.000
117	B	113	ALA	0	0.013	0.010	24.620	0.007	0.007	0.000	0.000	0.000	0.000
118	B	114	LEU	0	-0.015	-0.013	21.793	0.012	0.012	0.000	0.000	0.000	0.000
119	B	115	ALA	0	0.044	0.026	22.847	0.017	0.017	0.000	0.000	0.000	0.000
120	B	116	ALA	0	0.011	0.000	24.232	0.009	0.009	0.000	0.000	0.000	0.000
121	B	117	ALA	0	-0.007	-0.001	19.312	0.011	0.011	0.000	0.000	0.000	0.000
122	B	118	CYS	0	-0.042	-0.026	19.318	0.032	0.032	0.000	0.000	0.000	0.000
123	B	119	ASN	0	0.020	0.007	20.311	0.014	0.014	0.000	0.000	0.000	0.000
124	B	120	GLN	0	-0.008	0.002	17.902	-0.014	-0.014	0.000	0.000	0.000	0.000
125	B	121	ALA	0	-0.051	-0.016	15.856	0.015	0.015	0.000	0.000	0.000	0.000
126	B	122	LEU	0	-0.062	-0.042	15.541	0.038	0.038	0.000	0.000	0.000	0.000
127	B	123	ASP	-1	-0.885	-0.923	17.749	0.127	0.127	0.000	0.000	0.000	0.000
128	B	124	MET	0	-0.047	-0.015	19.467	-0.014	-0.014	0.000	0.000	0.000	0.000
129	B	125	GLN	0	-0.097	-0.052	21.353	-0.021	-0.021	0.000	0.000	0.000	0.000
130	B	126	LEU	0	-0.049	-0.012	24.774	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	127	SER	0	0.010	-0.018	27.722	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	128	ASP	-1	-0.845	-0.927	30.873	0.062	0.062	0.000	0.000	0.000	0.000
133	B	129	LYS	1	0.843	0.910	32.513	-0.057	-0.057	0.000	0.000	0.000	0.000
134	B	130	ASP	-1	-0.802	-0.876	30.652	0.064	0.064	0.000	0.000	0.000	0.000
135	B	131	LEU	0	0.028	0.026	26.616	0.004	0.004	0.000	0.000	0.000	0.000
136	B	132	SER	0	-0.030	-0.025	29.713	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	133	ARG	1	0.728	0.832	32.653	-0.064	-0.064	0.000	0.000	0.000	0.000
138	B	134	LEU	0	0.033	0.017	25.889	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	135	ALA	0	0.020	0.036	29.989	0.001	0.001	0.000	0.000	0.000	0.000
140	B	136	ARG	1	0.739	0.863	30.944	-0.057	-0.057	0.000	0.000	0.000	0.000
141	B	137	ILE	0	-0.049	-0.023	31.095	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	138	GLY	0	0.020	0.012	30.616	0.001	0.001	0.000	0.000	0.000	0.000
143	B	139	SER	0	-0.086	-0.058	31.565	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	140	GLY	0	0.069	0.035	34.223	0.001	0.001	0.000	0.000	0.000	0.000
145	B	141	SER	0	-0.053	-0.018	36.213	0.001	0.001	0.000	0.000	0.000	0.000
146	B	142	ALA	0	0.005	0.008	31.699	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	143	SER	0	-0.017	-0.005	33.385	0.001	0.001	0.000	0.000	0.000	0.000
148	B	144	ARG	1	0.911	0.940	35.140	-0.028	-0.028	0.000	0.000	0.000	0.000
149	B	145	SER	0	-0.016	-0.014	32.375	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	146	ILE	0	-0.044	0.001	30.612	0.002	0.002	0.000	0.000	0.000	0.000
151	B	147	TYR	0	-0.009	-0.016	32.541	0.002	0.002	0.000	0.000	0.000	0.000
152	B	148	GLY	0	0.051	0.039	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	149	GLY	0	0.006	-0.022	37.001	0.000	0.000	0.000	0.000	0.000	0.000
154	B	150	PHE	0	0.000	0.005	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	151	ALA	0	0.026	0.020	39.471	0.002	0.002	0.000	0.000	0.000	0.000
156	B	152	GLU	-1	-0.753	-0.860	41.453	0.024	0.024	0.000	0.000	0.000	0.000
157	B	153	TRP	0	-0.092	-0.042	39.816	0.002	0.002	0.000	0.000	0.000	0.000
158	B	154	GLU	-1	-0.841	-0.920	41.754	0.033	0.033	0.000	0.000	0.000	0.000
159	B	155	LYS	1	0.851	0.926	42.512	-0.023	-0.023	0.000	0.000	0.000	0.000
160	B	156	GLY	0	0.058	0.036	43.433	0.002	0.002	0.000	0.000	0.000	0.000
161	B	157	TYR	0	-0.032	-0.029	43.810	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	158	SER	0	-0.005	0.001	40.529	0.000	0.000	0.000	0.000	0.000	0.000
163	B	159	ASP	-1	-0.701	-0.840	34.422	0.063	0.063	0.000	0.000	0.000	0.000
164	B	160	GLU	-1	-0.809	-0.890	35.449	0.060	0.060	0.000	0.000	0.000	0.000
165	B	161	THR	0	0.027	-0.012	37.681	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	162	SER	0	-0.018	0.013	39.586	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	163	TYR	0	-0.026	-0.019	36.705	0.005	0.005	0.000	0.000	0.000	0.000
168	B	164	ALA	0	-0.004	-0.005	37.069	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	165	VAL	0	0.001	0.015	37.861	0.003	0.003	0.000	0.000	0.000	0.000
170	B	166	PRO	0	0.015	0.017	38.445	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	167	LEU	0	-0.041	-0.035	40.620	0.000	0.000	0.000	0.000	0.000	0.000
172	B	168	GLU	-1	-0.824	-0.913	43.763	0.022	0.022	0.000	0.000	0.000	0.000
173	B	169	SER	0	-0.041	-0.056	45.097	0.000	0.000	0.000	0.000	0.000	0.000
174	B	170	ASN	0	-0.035	-0.011	47.184	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	171	HIS	0	0.048	0.024	42.433	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	172	PHE	0	-0.028	-0.003	46.183	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	173	GLU	-1	-0.816	-0.904	42.008	0.016	0.016	0.000	0.000	0.000	0.000
178	B	174	ASP	-1	-0.883	-0.942	43.108	0.010	0.010	0.000	0.000	0.000	0.000
179	B	175	ASP	-1	-0.837	-0.909	45.403	0.006	0.006	0.000	0.000	0.000	0.000
180	B	176	LEU	0	-0.077	-0.024	46.691	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	177	ALA	0	-0.011	-0.012	44.604	0.000	0.000	0.000	0.000	0.000	0.000
182	B	178	MET	0	-0.043	-0.010	42.532	0.001	0.001	0.000	0.000	0.000	0.000
183	B	179	ILE	0	-0.005	0.001	44.584	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	180	PHE	0	-0.020	-0.019	40.339	0.002	0.002	0.000	0.000	0.000	0.000
185	B	181	VAL	0	0.047	0.022	45.059	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	182	VAL	0	-0.068	-0.036	42.458	0.001	0.001	0.000	0.000	0.000	0.000
187	B	183	ILE	0	0.001	0.012	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	184	ASN	0	0.001	0.004	46.447	0.002	0.002	0.000	0.000	0.000	0.000
189	B	185	GLN	0	-0.049	-0.036	47.025	0.001	0.001	0.000	0.000	0.000	0.000
190	B	186	HIS	0	0.030	0.018	47.514	0.000	0.000	0.000	0.000	0.000	0.000
191	B	187	SER	0	-0.022	-0.003	48.998	0.000	0.000	0.000	0.000	0.000	0.000
192	B	188	LYS	1	0.960	0.975	41.382	-0.010	-0.010	0.000	0.000	0.000	0.000
193	B	189	LYS	1	0.952	0.976	40.502	-0.010	-0.010	0.000	0.000	0.000	0.000
194	B	190	VAL	0	0.040	0.024	44.314	0.001	0.001	0.000	0.000	0.000	0.000
195	B	191	PRO	0	-0.001	-0.004	40.915	0.001	0.001	0.000	0.000	0.000	0.000
196	B	192	SER	0	0.066	0.035	39.734	0.001	0.001	0.000	0.000	0.000	0.000
197	B	193	ARG	1	0.885	0.948	35.751	-0.042	-0.042	0.000	0.000	0.000	0.000
198	B	194	TYR	0	0.057	0.020	41.603	0.001	0.001	0.000	0.000	0.000	0.000
199	B	195	GLY	0	0.033	0.018	44.409	0.000	0.000	0.000	0.000	0.000	0.000
200	B	196	MET	0	0.010	0.029	42.888	0.000	0.000	0.000	0.000	0.000	0.000
201	B	197	SER	0	-0.054	-0.043	45.080	0.000	0.000	0.000	0.000	0.000	0.000
202	B	198	LEU	0	-0.023	-0.009	47.133	0.000	0.000	0.000	0.000	0.000	0.000
203	B	199	THR	0	-0.008	-0.030	50.030	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	200	ARG	1	0.894	0.952	48.671	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	201	ASN	0	-0.104	-0.054	48.397	0.000	0.000	0.000	0.000	0.000	0.000
206	B	202	THR	0	-0.021	-0.010	52.462	0.000	0.000	0.000	0.000	0.000	0.000
207	B	203	SER	0	-0.079	-0.038	54.799	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	204	ARG	1	0.861	0.928	56.513	-0.011	-0.011	0.000	0.000	0.000	0.000
209	B	205	PHE	0	-0.010	-0.004	58.320	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	206	TYR	0	0.008	-0.035	49.900	0.000	0.000	0.000	0.000	0.000	0.000
211	B	207	GLN	0	-0.073	-0.047	56.019	0.001	0.001	0.000	0.000	0.000	0.000
212	B	208	TYR	0	0.050	0.028	58.346	0.000	0.000	0.000	0.000	0.000	0.000
213	B	209	TRP	0	-0.051	-0.025	49.270	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	210	LEU	0	-0.031	-0.031	52.578	0.001	0.001	0.000	0.000	0.000	0.000
215	B	211	ASP	-1	-0.865	-0.923	55.688	0.016	0.016	0.000	0.000	0.000	0.000
216	B	212	HIS	0	-0.022	-0.016	57.418	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	213	ILE	0	-0.018	0.009	50.308	0.000	0.000	0.000	0.000	0.000	0.000
218	B	214	ASP	-1	-0.870	-0.961	52.814	0.023	0.023	0.000	0.000	0.000	0.000
219	B	215	GLU	-1	-0.884	-0.923	54.470	0.014	0.014	0.000	0.000	0.000	0.000
220	B	216	ASP	-1	-0.756	-0.834	53.255	0.015	0.015	0.000	0.000	0.000	0.000
221	B	217	LEU	0	-0.070	-0.043	48.502	0.000	0.000	0.000	0.000	0.000	0.000
222	B	218	ALA	0	-0.014	0.000	52.018	0.000	0.000	0.000	0.000	0.000	0.000
223	B	219	GLU	-1	-0.753	-0.855	54.649	0.012	0.012	0.000	0.000	0.000	0.000
224	B	220	ALA	0	-0.019	-0.008	50.695	0.000	0.000	0.000	0.000	0.000	0.000
225	B	221	LYS	1	0.825	0.891	48.373	-0.024	-0.024	0.000	0.000	0.000	0.000
226	B	222	ALA	0	0.004	0.003	51.546	0.000	0.000	0.000	0.000	0.000	0.000
227	B	223	ALA	0	0.019	0.007	54.117	0.000	0.000	0.000	0.000	0.000	0.000
228	B	224	ILE	0	-0.052	-0.027	47.615	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	225	GLN	0	-0.102	-0.047	49.316	0.000	0.000	0.000	0.000	0.000	0.000
230	B	226	ASP	-1	-0.900	-0.941	52.773	0.012	0.012	0.000	0.000	0.000	0.000
231	B	227	LYS	1	0.769	0.894	49.200	-0.012	-0.012	0.000	0.000	0.000	0.000
232	B	228	ASP	-1	-0.848	-0.922	53.636	0.007	0.007	0.000	0.000	0.000	0.000
233	B	229	PHE	0	-0.061	-0.052	50.632	0.000	0.000	0.000	0.000	0.000	0.000
234	B	230	LYS	1	0.833	0.914	54.456	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	231	ARG	1	0.856	0.909	57.142	-0.011	-0.011	0.000	0.000	0.000	0.000
236	B	232	LEU	0	-0.017	-0.008	49.657	0.001	0.001	0.000	0.000	0.000	0.000
237	B	233	GLY	0	0.005	-0.014	53.289	0.001	0.001	0.000	0.000	0.000	0.000
238	B	234	GLU	-1	-0.829	-0.916	54.302	0.007	0.007	0.000	0.000	0.000	0.000
239	B	235	VAL	0	-0.013	0.009	53.843	0.000	0.000	0.000	0.000	0.000	0.000
240	B	236	ILE	0	-0.051	-0.034	49.775	0.001	0.001	0.000	0.000	0.000	0.000
241	B	237	GLU	-1	-0.751	-0.828	51.727	0.006	0.006	0.000	0.000	0.000	0.000
242	B	238	GLU	-1	-0.847	-0.913	54.156	0.011	0.011	0.000	0.000	0.000	0.000
243	B	239	ASN	0	0.009	0.005	50.461	0.001	0.001	0.000	0.000	0.000	0.000
244	B	240	GLY	0	0.012	-0.008	50.966	0.001	0.001	0.000	0.000	0.000	0.000
245	B	241	LEU	0	-0.033	-0.017	51.854	0.000	0.000	0.000	0.000	0.000	0.000
246	B	242	ARG	1	0.795	0.842	55.248	-0.013	-0.013	0.000	0.000	0.000	0.000
247	B	243	MET	0	-0.045	-0.005	48.491	0.001	0.001	0.000	0.000	0.000	0.000
248	B	244	HIS	0	-0.018	-0.016	48.688	0.000	0.000	0.000	0.000	0.000	0.000
249	B	245	ALA	0	0.015	0.015	53.103	0.000	0.000	0.000	0.000	0.000	0.000
250	B	246	THR	0	-0.025	-0.021	53.038	0.000	0.000	0.000	0.000	0.000	0.000
251	B	247	ASN	0	0.048	0.053	50.086	0.001	0.001	0.000	0.000	0.000	0.000
252	B	248	LEU	0	0.027	0.019	53.873	0.000	0.000	0.000	0.000	0.000	0.000
253	B	249	GLY	0	0.041	0.021	57.105	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	250	SER	0	-0.027	-0.011	53.064	0.001	0.001	0.000	0.000	0.000	0.000
255	B	251	THR	0	-0.024	0.006	55.409	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	252	PRO	0	0.013	-0.003	53.977	0.001	0.001	0.000	0.000	0.000	0.000
257	B	253	PRO	0	0.007	-0.004	54.950	0.001	0.001	0.000	0.000	0.000	0.000
258	B	254	PHE	0	-0.074	-0.032	49.134	0.000	0.000	0.000	0.000	0.000	0.000
259	B	255	THR	0	0.024	0.008	52.740	0.001	0.001	0.000	0.000	0.000	0.000
260	B	256	TYR	0	-0.060	-0.035	45.053	0.001	0.001	0.000	0.000	0.000	0.000
261	B	257	LEU	0	0.014	0.023	49.573	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	258	VAL	0	-0.018	-0.017	51.420	0.000	0.000	0.000	0.000	0.000	0.000
263	B	259	GLN	0	-0.052	-0.043	53.850	0.001	0.001	0.000	0.000	0.000	0.000
264	B	260	GLU	-1	-0.748	-0.874	51.088	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	261	SER	0	-0.015	-0.024	50.785	0.000	0.000	0.000	0.000	0.000	0.000
266	B	262	TYR	0	0.013	-0.014	53.083	0.001	0.001	0.000	0.000	0.000	0.000
267	B	263	ASP	-1	-0.807	-0.887	56.207	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	264	VAL	0	-0.022	-0.009	51.326	0.000	0.000	0.000	0.000	0.000	0.000
269	B	265	MET	0	-0.090	-0.045	53.340	0.000	0.000	0.000	0.000	0.000	0.000
270	B	266	ALA	0	0.018	0.014	56.173	0.000	0.000	0.000	0.000	0.000	0.000
271	B	267	LEU	0	0.022	0.019	55.937	0.000	0.000	0.000	0.000	0.000	0.000
272	B	268	VAL	0	0.014	0.010	53.770	0.000	0.000	0.000	0.000	0.000	0.000
273	B	269	HIS	0	-0.049	-0.032	56.718	0.001	0.001	0.000	0.000	0.000	0.000
274	B	270	GLU	-1	-0.867	-0.941	60.123	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	271	CYS	0	-0.097	-0.043	57.350	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	272	ARG	1	0.765	0.851	56.298	-0.005	-0.005	0.000	0.000	0.000	0.000
277	B	273	GLU	-1	-0.862	-0.918	61.010	0.002	0.002	0.000	0.000	0.000	0.000
278	B	274	ALA	0	-0.086	-0.034	61.735	0.000	0.000	0.000	0.000	0.000	0.000
279	B	275	GLY	0	-0.017	-0.007	62.616	0.000	0.000	0.000	0.000	0.000	0.000
280	B	276	TYR	0	-0.058	-0.036	57.030	0.000	0.000	0.000	0.000	0.000	0.000
281	B	277	PRO	0	-0.017	-0.006	56.466	0.000	0.000	0.000	0.000	0.000	0.000
282	B	278	CYS	0	-0.053	-0.012	53.241	0.000	0.000	0.000	0.000	0.000	0.000
283	B	279	TYR	0	-0.015	-0.005	52.655	0.000	0.000	0.000	0.000	0.000	0.000
284	B	280	PHE	0	0.015	0.009	51.276	0.000	0.000	0.000	0.000	0.000	0.000
285	B	281	THR	0	0.032	0.010	47.179	0.001	0.001	0.000	0.000	0.000	0.000
286	B	282	MET	0	0.030	0.018	47.771	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	283	ASP	-1	-0.804	-0.884	43.835	0.016	0.016	0.000	0.000	0.000	0.000
288	B	284	ALA	0	0.015	0.005	42.536	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	285	GLY	0	-0.077	-0.069	43.367	0.000	0.000	0.000	0.000	0.000	0.000
290	B	286	PRO	0	0.014	0.038	45.504	0.001	0.001	0.000	0.000	0.000	0.000
291	B	287	ASN	0	0.017	0.016	42.769	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	288	VAL	0	0.029	0.026	46.534	0.002	0.002	0.000	0.000	0.000	0.000
293	B	289	LYS	1	0.775	0.877	43.082	-0.011	-0.011	0.000	0.000	0.000	0.000
294	B	290	ILE	0	0.048	0.012	47.170	0.001	0.001	0.000	0.000	0.000	0.000
295	B	291	LEU	0	0.011	0.016	46.603	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	292	VAL	0	0.012	-0.015	48.403	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	293	GLU	-1	-0.708	-0.846	49.346	0.005	0.005	0.000	0.000	0.000	0.000
298	B	294	LYS	1	0.843	0.923	43.634	-0.007	-0.007	0.000	0.000	0.000	0.000
299	B	295	LYS	1	0.816	0.913	49.517	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	296	ASN	0	0.010	0.005	52.754	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	297	LYS	1	0.829	0.902	43.978	0.002	0.002	0.000	0.000	0.000	0.000
302	B	298	GLN	0	-0.058	-0.042	49.684	0.000	0.000	0.000	0.000	0.000	0.000
303	B	299	GLN	0	0.081	0.041	51.481	0.000	0.000	0.000	0.000	0.000	0.000
304	B	300	ILE	0	0.001	-0.006	51.877	0.000	0.000	0.000	0.000	0.000	0.000
305	B	301	ILE	0	0.001	0.003	47.289	0.000	0.000	0.000	0.000	0.000	0.000
306	B	302	ASP	-1	-0.848	-0.920	51.395	-0.008	-0.008	0.000	0.000	0.000	0.000
307	B	303	LYS	1	0.868	0.928	54.514	0.002	0.002	0.000	0.000	0.000	0.000
308	B	304	LEU	0	-0.018	0.001	50.238	0.000	0.000	0.000	0.000	0.000	0.000
309	B	305	LEU	0	0.024	0.004	50.175	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	306	THR	0	-0.135	-0.072	53.903	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	307	GLN	0	-0.063	-0.024	55.888	0.000	0.000	0.000	0.000	0.000	0.000
312	B	308	PHE	0	-0.017	-0.010	51.263	0.000	0.000	0.000	0.000	0.000	0.000
313	B	309	ASP	-1	-0.794	-0.894	49.482	-0.015	-0.015	0.000	0.000	0.000	0.000
314	B	310	ASN	0	-0.037	-0.027	46.811	0.000	0.000	0.000	0.000	0.000	0.000
315	B	311	ASN	0	-0.086	-0.056	44.019	0.001	0.001	0.000	0.000	0.000	0.000
316	B	312	GLN	0	-0.040	-0.031	44.011	0.000	0.000	0.000	0.000	0.000	0.000
317	B	313	ILE	0	-0.014	0.010	45.754	0.002	0.002	0.000	0.000	0.000	0.000
318	B	314	ILE	0	-0.014	-0.004	39.834	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	315	ASP	-1	-0.793	-0.879	42.782	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	316	SER	0	-0.040	-0.032	39.279	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	317	ASP	-1	-0.772	-0.868	40.757	0.002	0.002	0.000	0.000	0.000	0.000
322	B	318	ILE	0	-0.010	0.009	40.168	0.001	0.001	0.000	0.000	0.000	0.000
323	B	319	ILE	0	-0.009	0.010	33.561	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	320	ALA	0	0.078	0.026	37.861	0.002	0.002	0.000	0.000	0.000	0.000
325	B	321	THR	0	-0.009	0.000	33.421	0.001	0.001	0.000	0.000	0.000	0.000
326	B	322	GLY	0	0.000	-0.010	33.269	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	323	ILE	0	-0.096	-0.049	27.224	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	324	GLU	-1	-0.802	-0.875	26.514	0.034	0.034	0.000	0.000	0.000	0.000
329	B	325	ILE	0	0.002	0.003	19.880	0.004	0.004	0.000	0.000	0.000	0.000
330	B	326	ILE	0	-0.056	-0.033	19.178	-0.015	-0.015	0.000	0.000	0.000	0.000
331	B	327	GLU	-1	-0.951	-0.971	17.009	0.102	0.102	0.000	0.000	0.000	0.000

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