FMO DATABASE

FMODB ID: 2LNGR

Calculation Name: 2F8H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F8H

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P8J5

Base Structure: X-ray

Registration Date: 2023-09-27

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	366
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5374370.645113
FMO2-HF: Nuclear repulsion	5238516.195564
FMO2-HF: Total energy	-135854.449549
FMO2-MP2: Total energy	-136253.667747

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A: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.
-12.742	-7.275	2.574	-2.641	-5.399	-0.008

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 : -0.016 / q_NPA : -0.020

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	THR	0	0.020	0.009	2.316	-1.536	1.138	1.631	-1.469	-2.836	0.000
4	A	3	ASP	-1	-0.804	-0.912	4.796	-1.185	-1.060	-0.001	-0.016	-0.108	0.000
5	A	4	LEU	0	-0.012	0.008	7.522	0.351	0.351	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.007	0.002	4.062	0.338	0.528	-0.001	-0.024	-0.164	0.000
7	A	6	ALA	0	0.025	-0.009	7.186	0.640	0.640	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.046	0.027	9.135	0.450	0.450	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.045	-0.030	9.994	0.273	0.273	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.064	-0.047	7.697	0.272	0.272	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.905	-0.939	12.074	-0.599	-0.599	0.000	0.000	0.000	0.000
12	A	11	HIS	0	0.031	0.028	14.902	0.198	0.198	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.027	-0.018	13.611	0.096	0.096	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.931	-0.965	15.848	-0.314	-0.314	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.007	0.010	17.417	0.103	0.103	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.026	-0.001	18.568	0.066	0.066	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.038	-0.013	17.910	0.045	0.045	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.064	-0.048	21.090	0.059	0.059	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.047	-0.012	23.322	0.044	0.044	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.840	-0.922	25.917	-0.247	-0.247	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.030	-0.026	26.471	0.004	0.004	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.814	0.903	28.587	0.197	0.197	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.020	-0.008	30.088	0.033	0.033	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.016	0.005	32.448	0.000	0.000	0.000	0.000	0.000	0.000
25	A	24	PRO	0	-0.055	-0.042	33.501	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.849	0.905	33.654	0.228	0.228	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.046	-0.006	34.617	0.004	0.004	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.021	-0.011	30.435	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.023	0.011	33.786	0.010	0.010	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.019	-0.001	33.420	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-1.017	-0.998	33.969	-0.212	-0.212	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.035	0.008	32.881	0.011	0.011	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.040	-0.032	30.004	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.041	0.010	24.015	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	34	PHE	0	0.053	0.013	26.534	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.867	-0.917	28.797	-0.300	-0.300	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.065	-0.055	19.383	0.016	0.016	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.021	-0.003	22.358	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.917	0.963	24.966	0.301	0.301	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.055	-0.018	26.175	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.023	0.001	20.895	-0.064	-0.064	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.017	0.016	21.752	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	42	PRO	0	0.032	0.023	21.938	0.063	0.063	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.006	-0.016	24.336	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	44	PHE	0	-0.010	-0.005	22.161	0.014	0.014	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.064	-0.022	27.728	0.023	0.023	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.010	-0.014	28.399	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.890	-0.948	31.243	-0.266	-0.266	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.034	-0.020	31.482	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.047	-0.021	33.879	0.018	0.018	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.850	-0.923	35.713	-0.232	-0.232	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.058	-0.053	34.972	0.024	0.024	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.010	0.012	39.164	0.013	0.013	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.897	-0.954	39.320	-0.177	-0.177	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.057	0.039	36.083	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.021	0.010	34.457	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.023	0.004	32.699	0.009	0.009	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.005	-0.023	31.267	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.014	0.013	27.251	0.017	0.017	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.027	0.010	28.732	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.023	0.006	26.346	0.019	0.019	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.007	0.003	27.408	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.834	0.932	20.007	0.773	0.773	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.048	0.026	26.590	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.084	-0.043	28.588	0.029	0.029	0.000	0.000	0.000	0.000
66	A	65	PRO	0	-0.024	0.010	25.582	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.960	0.977	25.583	0.529	0.529	0.000	0.000	0.000	0.000
68	A	67	TYR	0	-0.011	-0.011	23.773	0.013	0.013	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.004	0.017	25.834	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	69	PHE	0	0.009	0.010	19.329	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.038	-0.033	23.773	0.031	0.031	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.003	-0.011	20.584	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	72	HIS	1	0.846	0.961	23.803	0.449	0.449	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.014	-0.039	23.324	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.782	-0.882	25.590	-0.342	-0.342	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.003	-0.002	24.175	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.053	0.040	26.464	0.025	0.025	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.057	-0.047	27.992	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.805	-0.882	27.108	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.060	0.005	27.203	0.022	0.022	0.000	0.000	0.000	0.000
81	A	80	PRO	0	0.033	-0.051	28.749	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	81	HIS	0	-0.078	-0.062	27.567	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	TRP	0	0.065	0.095	20.489	0.016	0.016	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.077	-0.036	21.793	0.021	0.021	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.049	-0.042	21.714	0.026	0.026	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.864	-0.935	23.766	-0.183	-0.183	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.004	0.000	22.479	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	87	HIS	0	-0.002	0.010	22.109	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.006	0.012	19.898	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	89	MET	0	-0.023	0.006	12.944	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.856	0.927	15.668	0.191	0.191	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.972	0.978	5.714	0.076	0.076	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.069	-0.023	10.437	0.181	0.181	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.943	-0.992	7.082	1.282	1.282	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.900	-0.949	5.434	-0.132	-0.132	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.875	0.941	6.810	-0.188	-0.188	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.009	0.013	9.481	0.183	0.183	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.036	-0.030	12.208	0.005	0.005	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.030	0.009	15.894	0.026	0.026	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.001	0.002	18.912	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.046	0.022	21.277	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.100	-0.039	15.423	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	102	CYS	0	-0.129	-0.064	16.549	-0.141	-0.141	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.853	-0.911	18.043	-0.497	-0.497	0.000	0.000	0.000	0.000
105	A	104	ILE	0	0.083	0.022	18.628	0.024	0.024	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.824	0.912	19.619	0.383	0.383	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.018	0.012	15.464	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.007	-0.009	14.915	-0.173	-0.173	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.016	0.011	16.803	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.008	0.002	14.885	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.014	-0.007	12.644	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.005	-0.003	13.916	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.012	0.014	17.070	0.031	0.031	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.007	-0.004	12.788	0.037	0.037	0.000	0.000	0.000	0.000
115	A	114	ALA	0	-0.001	-0.004	14.331	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.032	-0.005	15.150	0.070	0.070	0.000	0.000	0.000	0.000
117	A	116	ASN	0	-0.083	-0.056	17.161	0.164	0.164	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.040	-0.006	13.337	0.007	0.007	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.021	-0.014	15.372	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.989	-0.989	17.965	-0.638	-0.638	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.048	0.036	20.079	0.060	0.060	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.889	-0.956	21.524	-0.529	-0.529	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.018	-0.025	21.617	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.016	0.016	23.698	0.047	0.047	0.000	0.000	0.000	0.000
125	A	124	PHE	0	-0.011	-0.004	19.860	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.016	0.003	25.229	0.043	0.043	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.007	0.011	21.571	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.036	0.005	26.792	0.022	0.022	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.000	-0.015	28.129	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.740	-0.865	30.311	-0.273	-0.273	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.888	-0.940	28.607	-0.327	-0.327	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.827	-0.907	26.987	-0.329	-0.329	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.097	-0.046	31.150	0.023	0.023	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.052	-0.039	34.938	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.857	-0.930	37.797	-0.194	-0.194	0.000	0.000	0.000	0.000
136	A	135	PRO	0	0.046	0.055	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.730	0.833	36.262	0.206	0.206	0.000	0.000	0.000	0.000
138	A	137	CYS	0	-0.095	-0.030	32.780	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.044	0.033	30.266	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.002	0.002	34.248	0.004	0.004	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.010	0.005	37.357	0.007	0.007	0.000	0.000	0.000	0.000
142	A	141	PHE	0	-0.010	-0.013	32.198	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.006	-0.006	34.640	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.050	-0.012	37.325	0.007	0.007	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.819	0.914	35.568	0.299	0.299	0.000	0.000	0.000	0.000
146	A	145	GLY	0	-0.021	0.007	38.941	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.034	-0.006	34.574	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	PRO	0	-0.006	0.019	34.941	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	148	TYR	0	0.035	-0.026	28.867	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.906	-0.942	29.076	-0.363	-0.363	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.069	-0.051	26.779	0.011	0.011	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.009	0.007	27.237	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.041	-0.021	20.888	0.013	0.013	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.013	0.003	23.987	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.023	-0.010	20.076	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.807	-0.936	20.998	-0.423	-0.423	0.000	0.000	0.000	0.000
157	A	156	PRO	0	-0.041	0.006	18.787	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.046	-0.048	18.640	0.052	0.052	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.028	-0.016	13.547	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.058	-0.041	13.293	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.927	-0.950	15.503	-0.496	-0.496	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.007	0.004	18.605	0.005	0.005	0.000	0.000	0.000	0.000
163	A	162	VAL	0	0.013	0.012	21.571	0.058	0.058	0.000	0.000	0.000	0.000
164	A	163	LEU	0	-0.009	-0.013	24.518	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.036	-0.036	27.881	0.021	0.021	0.000	0.000	0.000	0.000
166	A	165	HIS	0	0.018	0.019	28.609	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.734	0.856	31.032	0.187	0.187	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.035	0.036	33.636	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.072	-0.043	34.043	0.005	0.005	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.005	0.004	37.118	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.002	-0.014	39.256	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	VAL	0	0.008	-0.004	41.194	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.070	-0.021	44.793	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.018	-0.003	46.860	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.885	0.940	48.997	0.090	0.090	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.028	0.018	51.135	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.031	-0.005	55.571	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	GLY	0	-0.024	-0.006	58.872	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.898	0.953	61.533	0.048	0.048	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.034	-0.021	64.753	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.013	-0.012	67.671	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	HIS	0	0.045	0.020	70.057	0.002	0.002	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.021	0.013	71.478	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.045	-0.035	73.810	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.031	0.019	74.673	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.816	0.911	68.943	0.037	0.037	0.000	0.000	0.000	0.000
187	A	186	GLN	0	0.075	0.034	68.807	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.729	-0.836	66.566	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	188	PRO	0	-0.058	-0.048	64.615	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.010	0.011	62.295	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.002	0.010	62.490	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.028	-0.003	58.783	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.059	0.032	56.294	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.027	0.004	52.626	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	194	HIS	0	-0.009	-0.010	54.971	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.052	-0.042	56.864	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.025	0.025	51.595	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	MET	0	0.011	0.004	51.930	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.879	0.933	53.233	0.044	0.044	0.000	0.000	0.000	0.000
200	A	199	TRP	0	-0.008	-0.012	46.929	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.042	0.007	49.479	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.026	-0.010	49.430	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.946	0.985	51.275	0.060	0.060	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.011	0.010	47.671	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.028	-0.024	44.564	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.868	-0.925	47.053	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	206	HIS	0	-0.024	-0.015	47.816	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.017	0.001	42.513	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.954	-0.969	44.555	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.094	-0.056	45.965	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.009	-0.013	44.185	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.022	-0.014	42.004	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	212	HIS	0	-0.029	-0.022	41.364	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.002	0.027	41.672	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.939	0.940	37.790	0.101	0.101	0.000	0.000	0.000	0.000
216	A	215	PHE	0	0.047	0.024	33.441	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	216	GLY	0	0.044	0.034	32.484	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	217	GLY	0	-0.009	-0.002	31.225	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.031	-0.001	30.468	0.012	0.012	0.000	0.000	0.000	0.000
220	A	219	THR	0	0.010	-0.014	33.779	0.007	0.007	0.000	0.000	0.000	0.000
221	A	220	GLY	0	-0.004	0.012	36.988	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	LEU	0	0.007	0.018	38.574	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.918	0.969	31.501	0.166	0.166	0.000	0.000	0.000	0.000
224	A	223	PHE	0	0.057	0.018	37.704	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	224	ASN	0	-0.035	-0.029	38.022	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	ILE	0	0.038	0.023	40.144	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.047	0.029	39.791	0.004	0.004	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.870	0.941	40.485	0.083	0.083	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.005	0.002	43.078	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.918	-0.948	46.597	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.085	0.023	48.583	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	GLY	0	-0.031	-0.005	52.335	0.003	0.003	0.000	0.000	0.000	0.000
233	A	232	ILE	0	0.000	0.009	54.173	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.960	0.961	55.654	0.030	0.030	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.037	0.018	57.317	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	ASN	0	0.002	-0.007	58.185	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	MET	0	-0.047	0.000	60.428	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ILE	0	0.017	0.006	60.286	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.021	0.017	56.782	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	PRO	0	0.015	0.011	58.894	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.035	0.009	55.793	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.002	-0.010	52.364	0.003	0.003	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.857	-0.897	46.074	-0.094	-0.094	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.021	-0.012	46.361	0.003	0.003	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.911	0.939	42.573	0.109	0.109	0.000	0.000	0.000	0.000
246	A	245	PHE	0	-0.021	-0.022	42.283	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.089	0.052	39.775	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	247	PHE	0	-0.058	-0.035	39.289	0.008	0.008	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.958	0.990	32.388	0.201	0.201	0.000	0.000	0.000	0.000
250	A	249	PRO	0	0.011	0.011	37.302	0.003	0.003	0.000	0.000	0.000	0.000
251	A	250	LEU	0	0.044	0.017	36.119	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	251	PRO	0	0.057	0.014	35.405	0.007	0.007	0.000	0.000	0.000	0.000
253	A	252	SER	0	-0.055	-0.030	38.369	0.007	0.007	0.000	0.000	0.000	0.000
254	A	253	MET	0	-0.088	-0.007	41.516	0.008	0.008	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.828	-0.908	43.437	-0.126	-0.126	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.014	-0.012	41.891	0.005	0.005	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.838	-0.884	45.126	-0.134	-0.134	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.009	0.002	48.367	0.006	0.006	0.000	0.000	0.000	0.000
259	A	258	LEU	0	-0.049	-0.028	43.898	0.006	0.006	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.007	0.007	45.827	0.006	0.006	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.007	0.002	48.359	0.005	0.005	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.042	-0.013	50.297	0.007	0.007	0.000	0.000	0.000	0.000
263	A	262	PHE	0	-0.015	-0.015	44.971	0.005	0.005	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.007	0.012	50.383	0.005	0.005	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.000	-0.001	52.781	0.004	0.004	0.000	0.000	0.000	0.000
266	A	265	PHE	0	-0.023	-0.009	50.311	0.005	0.005	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.083	-0.033	54.635	0.004	0.004	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.957	-0.948	56.271	-0.056	-0.056	0.000	0.000	0.000	0.000
269	A	268	PRO	0	-0.075	-0.087	60.003	0.003	0.003	0.000	0.000	0.000	0.000
270	A	269	ALA	0	0.040	0.029	58.373	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.000	0.007	54.358	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	ALA	0	-0.050	-0.027	56.377	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	HIS	0	-0.076	-0.059	50.423	0.003	0.003	0.000	0.000	0.000	0.000
274	A	273	PHE	0	0.031	0.003	48.996	0.002	0.002	0.000	0.000	0.000	0.000
275	A	274	GLU	-1	-0.845	-0.912	47.456	-0.118	-0.118	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.772	-0.867	44.099	-0.147	-0.147	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.048	-0.018	42.058	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.053	0.030	35.709	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.797	0.854	40.189	0.157	0.157	0.000	0.000	0.000	0.000
280	A	279	GLY	0	0.028	0.033	36.457	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	280	PRO	0	-0.033	-0.020	36.239	0.011	0.011	0.000	0.000	0.000	0.000
282	A	281	SER	0	0.011	-0.004	35.167	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.031	0.020	29.109	0.002	0.002	0.000	0.000	0.000	0.000
284	A	283	PRO	0	0.033	0.007	32.886	0.001	0.001	0.000	0.000	0.000	0.000
285	A	284	SER	0	0.022	0.017	34.925	0.011	0.011	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.026	0.023	38.466	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.831	-0.932	42.025	-0.160	-0.160	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.061	0.014	40.018	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	288	ALA	0	0.016	0.009	40.734	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	289	ARG	1	0.904	0.958	38.268	0.210	0.210	0.000	0.000	0.000	0.000
291	A	290	ALA	0	-0.023	-0.014	37.414	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.947	-0.985	36.118	-0.183	-0.183	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.808	-0.866	35.939	-0.249	-0.249	0.000	0.000	0.000	0.000
294	A	293	ARG	1	0.811	0.860	34.508	0.252	0.252	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.949	0.979	30.512	0.235	0.235	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.066	-0.042	31.033	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.057	0.046	31.282	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.025	-0.002	28.287	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.863	0.940	27.018	0.260	0.260	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.899	-0.948	26.528	-0.322	-0.322	0.000	0.000	0.000	0.000
301	A	300	VAL	0	-0.036	-0.013	24.833	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	301	ALA	0	0.005	-0.008	22.732	-0.045	-0.045	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.885	-0.952	21.870	-0.441	-0.441	0.000	0.000	0.000	0.000
304	A	303	ALA	0	-0.062	-0.022	22.576	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.042	-0.009	19.954	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.956	-0.972	17.444	-0.830	-0.830	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.078	-0.041	17.026	-0.088	-0.088	0.000	0.000	0.000	0.000
308	A	307	PRO	0	-0.015	0.001	16.303	0.085	0.085	0.000	0.000	0.000	0.000
309	A	308	ILE	0	0.027	0.000	19.330	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	309	GLY	0	0.070	0.053	22.142	0.023	0.023	0.000	0.000	0.000	0.000
311	A	310	ASN	0	-0.112	-0.067	22.736	0.027	0.027	0.000	0.000	0.000	0.000
312	A	311	ALA	0	-0.013	0.001	25.535	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	312	VAL	0	0.026	0.025	24.611	0.018	0.018	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.869	-0.956	27.895	-0.186	-0.186	0.000	0.000	0.000	0.000
315	A	314	PHE	0	0.003	-0.010	23.567	0.032	0.032	0.000	0.000	0.000	0.000
316	A	315	TRP	0	-0.005	-0.027	29.388	0.001	0.001	0.000	0.000	0.000	0.000
317	A	316	THR	0	0.125	0.062	26.347	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	317	GLU	-1	-0.803	-0.927	29.127	-0.318	-0.318	0.000	0.000	0.000	0.000
319	A	318	ALA	0	0.030	0.013	27.666	0.006	0.006	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.081	-0.048	29.688	0.018	0.018	0.000	0.000	0.000	0.000
321	A	320	LEU	0	0.002	0.003	33.049	0.020	0.020	0.000	0.000	0.000	0.000
322	A	321	PHE	0	0.025	0.014	29.694	0.012	0.012	0.000	0.000	0.000	0.000
323	A	322	SER	0	-0.004	0.006	32.764	0.017	0.017	0.000	0.000	0.000	0.000
324	A	323	ALA	0	-0.075	-0.047	34.319	0.014	0.014	0.000	0.000	0.000	0.000
325	A	324	GLY	0	-0.010	-0.001	36.606	0.014	0.014	0.000	0.000	0.000	0.000
326	A	325	GLY	0	-0.058	-0.024	37.235	0.005	0.005	0.000	0.000	0.000	0.000
327	A	326	TYR	0	-0.059	-0.048	32.124	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	THR	0	-0.032	-0.011	29.451	0.018	0.018	0.000	0.000	0.000	0.000
329	A	328	ALA	0	-0.023	-0.014	28.649	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	329	LEU	0	-0.026	-0.003	22.702	0.022	0.022	0.000	0.000	0.000	0.000
331	A	330	VAL	0	0.018	0.012	22.909	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	331	TYR	0	-0.046	-0.046	15.062	-0.025	-0.025	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.079	0.039	17.288	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	333	PRO	0	-0.058	-0.012	13.087	0.018	0.018	0.000	0.000	0.000	0.000
335	A	334	GLY	0	0.038	0.005	14.256	0.078	0.078	0.000	0.000	0.000	0.000
336	A	335	ASP	-1	-0.831	-0.931	15.566	-0.359	-0.359	0.000	0.000	0.000	0.000
337	A	336	ILE	0	0.052	0.021	18.399	0.015	0.015	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.071	-0.038	20.615	0.032	0.032	0.000	0.000	0.000	0.000
339	A	338	GLN	0	-0.045	-0.034	17.217	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	339	ALA	0	0.032	0.044	20.515	0.004	0.004	0.000	0.000	0.000	0.000
341	A	340	HIS	0	-0.034	-0.022	22.805	0.063	0.063	0.000	0.000	0.000	0.000
342	A	341	THR	0	-0.086	-0.042	21.927	0.040	0.040	0.000	0.000	0.000	0.000
343	A	342	ALA	0	-0.007	-0.015	23.274	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.838	-0.929	19.554	-0.107	-0.107	0.000	0.000	0.000	0.000
345	A	344	GLU	-1	-0.749	-0.843	18.753	-0.466	-0.466	0.000	0.000	0.000	0.000
346	A	345	PHE	0	0.012	-0.024	13.670	0.004	0.004	0.000	0.000	0.000	0.000
347	A	346	VAL	0	0.057	0.025	12.324	0.008	0.008	0.000	0.000	0.000	0.000
348	A	347	THR	0	0.005	-0.009	8.818	-0.125	-0.125	0.000	0.000	0.000	0.000
349	A	348	LEU	0	0.030	0.004	4.424	-0.203	-0.108	-0.001	-0.007	-0.087	0.000
350	A	349	ALA	0	-0.003	0.006	5.601	-0.676	-0.676	0.000	0.000	0.000	0.000
351	A	350	GLN	0	0.003	0.016	6.527	-0.124	-0.124	0.000	0.000	0.000	0.000
352	A	351	LEU	0	0.065	0.030	8.918	-0.030	-0.030	0.000	0.000	0.000	0.000
353	A	352	GLN	0	-0.075	-0.029	2.894	-4.070	-1.736	0.947	-1.122	-2.159	-0.008
354	A	353	ARG	1	0.975	0.985	6.593	1.270	1.270	0.000	0.000	0.000	0.000
355	A	354	TYR	0	0.039	0.026	8.974	0.153	0.153	0.000	0.000	0.000	0.000
356	A	355	VAL	0	0.026	0.000	8.401	0.132	0.132	0.000	0.000	0.000	0.000
357	A	356	GLU	-1	-0.911	-0.964	4.735	-7.080	-7.031	-0.001	-0.003	-0.045	0.000
358	A	357	SER	0	-0.022	0.001	9.518	0.387	0.387	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.000	-0.001	12.813	0.180	0.180	0.000	0.000	0.000	0.000
360	A	359	ASN	0	0.048	0.027	11.171	0.313	0.313	0.000	0.000	0.000	0.000
361	A	360	ARG	1	0.845	0.938	12.818	1.303	1.303	0.000	0.000	0.000	0.000
362	A	361	ILE	0	-0.051	-0.024	14.375	0.146	0.146	0.000	0.000	0.000	0.000
363	A	362	ILE	0	-0.038	-0.014	17.128	0.093	0.093	0.000	0.000	0.000	0.000
364	A	363	ASN	0	-0.004	-0.017	15.363	0.209	0.209	0.000	0.000	0.000	0.000
365	A	364	GLY	0	-0.032	0.005	15.833	-0.013	-0.013	0.000	0.000	0.000	0.000
366	A	365	SER	0	-0.051	-0.022	16.542	0.120	0.120	0.000	0.000	0.000	0.000

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