FMO DATABASE

FMODB ID: QYG6Y

Calculation Name: 3F3F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F3F

Chain ID: A

ChEMBL ID:

UniProt ID: P46673

Base Structure: X-ray

Registration Date: 2023-09-19

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4629163.40202
FMO2-HF: Nuclear repulsion	4506787.771411
FMO2-HF: Total energy	-122375.630608
FMO2-MP2: Total energy	-122732.067038

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:1:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-12.625	-6.299	2.995	-3.496	-5.825	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.019

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	GLN	0	-0.033	-0.007	2.320	-5.804	-1.181	2.923	-2.627	-4.919	0.000
4	A	3	PRO	0	-0.007	-0.015	4.740	-0.939	-0.916	-0.001	-0.008	-0.014	0.000
5	A	4	PHE	0	-0.003	0.003	7.509	-0.169	-0.169	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.901	-0.938	9.788	0.042	0.042	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.014	-0.006	13.466	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.051	-0.001	15.833	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	8	HIS	0	-0.120	-0.070	18.271	0.001	0.001	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.909	-0.937	20.918	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.929	-0.969	23.662	0.055	0.055	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.046	-0.025	23.237	0.003	0.003	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.009	-0.023	19.237	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.072	-0.026	22.322	0.029	0.029	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.873	-0.943	22.838	0.197	0.197	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.030	-0.017	16.246	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.026	-0.004	19.384	0.030	0.030	0.000	0.000	0.000	0.000
18	A	17	TYR	0	-0.014	-0.004	12.239	0.003	0.003	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.791	-0.892	17.685	0.165	0.165	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.023	-0.031	19.520	0.034	0.034	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.039	-0.036	17.669	0.029	0.029	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.011	0.012	15.557	0.057	0.057	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.887	0.940	10.179	-0.408	-0.408	0.000	0.000	0.000	0.000
24	A	23	HIS	0	-0.013	0.001	13.230	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.006	0.004	13.869	0.060	0.060	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.018	0.014	16.180	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.020	-0.016	17.642	0.037	0.037	0.000	0.000	0.000	0.000
28	A	27	CYS	0	0.016	0.026	20.086	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.008	0.008	22.780	0.019	0.019	0.000	0.000	0.000	0.000
30	A	29	SER	0	0.047	0.010	24.713	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.772	-0.870	24.041	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.008	0.011	27.466	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.039	-0.030	24.283	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.005	-0.004	22.959	0.018	0.018	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.884	0.946	18.419	0.095	0.095	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.023	0.017	17.742	0.035	0.035	0.000	0.000	0.000	0.000
37	A	36	PHE	0	-0.002	-0.003	12.531	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.959	0.975	12.375	0.416	0.416	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.036	-0.011	6.708	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.828	-0.897	8.205	-0.499	-0.499	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.873	0.920	8.028	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.933	-0.955	8.681	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.074	-0.039	5.984	0.056	0.056	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.014	-0.004	3.204	0.059	0.463	0.035	-0.148	-0.291	0.001
45	A	44	ASN	0	-0.006	-0.009	3.190	-3.671	-2.468	0.039	-0.710	-0.532	-0.006
46	A	45	TRP	0	-0.032	-0.017	5.026	0.755	0.828	-0.001	-0.003	-0.069	0.000
47	A	46	GLU	-1	-0.931	-0.974	8.408	-1.305	-1.305	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.065	-0.035	11.167	0.123	0.123	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.040	-0.022	14.846	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.736	-0.914	17.100	-0.110	-0.110	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.013	0.003	20.127	0.018	0.018	0.000	0.000	0.000	0.000
52	A	51	TRP	0	-0.008	0.008	22.006	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.927	0.981	25.738	0.026	0.026	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.003	-0.010	28.323	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.082	-0.071	30.070	0.007	0.007	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.897	-0.942	32.601	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.051	-0.025	34.071	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.025	0.005	29.700	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.036	0.011	27.217	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.003	0.009	27.528	0.005	0.005	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.009	0.001	27.250	0.013	0.013	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.017	-0.011	22.689	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.854	-0.933	24.705	0.161	0.161	0.000	0.000	0.000	0.000
64	A	63	TRP	0	0.033	0.017	18.843	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.004	0.012	24.829	0.012	0.012	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.015	-0.019	26.003	0.009	0.009	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.049	-0.001	23.795	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-1.012	-0.989	26.226	0.096	0.096	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.037	-0.005	29.257	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.049	0.036	28.188	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.798	0.906	18.797	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	ILE	0	0.049	0.025	25.716	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.004	0.015	22.191	0.014	0.014	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.015	-0.010	26.408	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	74	SER	0	0.008	0.007	27.706	0.006	0.006	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.004	0.004	29.363	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.029	-0.008	30.808	0.001	0.001	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.028	-0.007	32.944	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.805	-0.882	35.452	0.028	0.028	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.869	0.931	37.419	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.014	-0.012	36.275	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.001	-0.006	33.012	0.004	0.004	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.829	0.928	31.919	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	83	LEU	0	0.036	0.026	30.913	0.007	0.007	0.000	0.000	0.000	0.000
85	A	84	TRP	0	-0.027	-0.020	27.525	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.854	-0.943	28.137	0.024	0.024	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.919	-0.961	21.516	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.822	-0.916	26.101	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	88	PRO	0	-0.088	-0.074	24.542	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.937	-0.949	25.394	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	90	GLN	0	-0.070	-0.033	25.993	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.934	-0.969	23.389	-0.197	-0.197	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.829	-0.906	17.380	-0.224	-0.224	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.073	-0.037	18.589	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.035	-0.031	21.221	0.012	0.012	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.020	-0.011	24.113	0.011	0.011	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.854	0.917	25.825	0.119	0.119	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.892	0.997	20.877	0.108	0.108	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.036	0.018	21.626	0.024	0.024	0.000	0.000	0.000	0.000
100	A	99	ASN	0	0.008	0.008	27.015	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.869	0.942	30.825	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.033	-0.014	31.696	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	CYS	0	-0.001	0.006	34.661	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.092	-0.072	35.541	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.058	0.037	36.549	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	ASN	0	0.035	-0.011	39.082	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.879	-0.934	41.694	0.039	0.039	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.054	-0.011	40.237	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.996	0.994	42.335	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	109	GLY	0	-0.071	-0.046	42.225	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.034	0.001	36.935	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.022	-0.010	35.115	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.038	0.002	33.119	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.027	0.004	31.151	0.012	0.012	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.005	-0.008	29.753	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.878	0.959	25.971	-0.157	-0.157	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.061	0.027	28.004	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.057	-0.021	31.037	0.010	0.010	0.000	0.000	0.000	0.000
119	A	118	PRO	0	-0.025	-0.018	31.251	0.003	0.003	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.104	0.045	30.434	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.065	-0.015	32.452	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.055	-0.039	35.446	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.046	0.014	35.976	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.034	-0.009	33.027	0.006	0.006	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.874	0.945	34.451	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.005	-0.004	32.958	0.006	0.006	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.013	-0.008	34.197	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	CYS	0	0.002	-0.001	34.259	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.006	0.009	35.821	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.082	0.033	36.428	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.002	0.004	38.668	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.856	-0.932	41.329	0.059	0.059	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.010	0.010	42.366	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.108	-0.064	42.756	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.021	0.027	38.874	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.836	0.903	39.693	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.045	-0.020	38.280	0.004	0.004	0.000	0.000	0.000	0.000
138	A	137	TYR	0	0.023	0.002	37.789	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.755	-0.865	38.159	0.074	0.074	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.007	0.016	36.758	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.035	-0.037	38.875	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.880	-0.933	41.653	0.030	0.030	0.000	0.000	0.000	0.000
143	A	142	PRO	0	-0.066	-0.038	36.741	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.015	0.018	36.644	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.868	-0.922	38.017	0.015	0.015	0.000	0.000	0.000	0.000
146	A	145	LEU	0	0.092	0.058	32.555	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.845	0.891	35.902	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.053	-0.028	38.627	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	TRP	0	-0.040	-0.017	34.141	0.006	0.006	0.000	0.000	0.000	0.000
150	A	149	THR	0	0.015	0.014	40.294	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.040	-0.017	41.852	0.004	0.004	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.060	-0.065	41.901	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.073	-0.052	43.592	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.835	-0.914	43.689	0.050	0.050	0.000	0.000	0.000	0.000
155	A	154	MET	0	-0.066	-0.020	44.217	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.952	0.975	44.848	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.001	0.019	41.455	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.002	0.001	42.855	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.050	-0.031	46.121	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.010	-0.019	49.504	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.025	0.019	45.567	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	PRO	0	0.007	-0.002	47.012	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.011	0.003	46.716	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	ASN	0	-0.038	-0.009	46.432	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	164	HIS	0	0.002	-0.003	42.817	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	LEU	0	0.067	0.036	38.315	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	GLN	0	-0.076	-0.032	37.973	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.022	-0.013	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.792	-0.902	33.227	0.133	0.133	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.045	-0.023	34.709	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	170	CYS	0	-0.021	0.020	31.881	0.007	0.007	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.004	0.008	32.107	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	172	SER	0	0.027	0.018	29.877	0.014	0.014	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.028	0.016	31.800	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	174	CYS	0	-0.062	-0.013	32.231	0.012	0.012	0.000	0.000	0.000	0.000
176	A	175	PRO	0	0.001	-0.015	29.579	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.048	-0.028	31.726	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	177	ARG	1	1.051	1.033	33.098	-0.134	-0.134	0.000	0.000	0.000	0.000
179	A	178	PHE	0	-0.049	-0.030	34.881	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.020	-0.009	37.899	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.028	0.006	39.392	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.774	-0.900	39.069	0.092	0.092	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.854	0.928	38.380	-0.126	-0.126	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.031	0.005	35.994	0.007	0.007	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.009	0.001	35.074	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.028	0.006	35.930	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.018	0.003	34.945	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.030	0.006	37.479	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.001	-0.013	38.523	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.880	-0.937	38.697	0.105	0.105	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.035	-0.012	40.801	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.106	0.032	37.960	0.004	0.004	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.120	-0.051	39.853	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	193	ILE	0	0.021	0.013	39.043	0.004	0.004	0.000	0.000	0.000	0.000
195	A	194	TYR	0	0.023	0.004	40.649	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	195	GLN	0	0.001	-0.020	41.329	0.003	0.003	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.896	0.987	42.255	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.038	0.022	44.998	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	LYS	1	0.935	0.948	48.516	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.840	-0.923	50.931	0.062	0.062	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.007	0.008	47.693	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	LYS	1	0.917	0.976	47.541	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.015	-0.008	41.978	0.003	0.003	0.000	0.000	0.000	0.000
204	A	203	HIS	0	-0.001	-0.008	45.972	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.010	-0.011	45.282	0.004	0.004	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.007	-0.002	44.551	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.006	-0.014	43.864	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.892	0.948	42.981	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.005	0.017	37.165	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	PRO	0	-0.007	-0.014	40.653	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.047	0.009	41.462	0.005	0.005	0.000	0.000	0.000	0.000
212	A	211	HIS	0	-0.024	0.036	36.444	0.011	0.011	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.944	0.975	39.816	-0.121	-0.121	0.000	0.000	0.000	0.000
214	A	213	SER	0	0.069	0.031	37.877	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	LEU	0	-0.017	0.007	36.098	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.015	-0.023	33.806	0.010	0.010	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.807	0.911	29.965	-0.153	-0.153	0.000	0.000	0.000	0.000
218	A	217	SER	0	0.092	0.043	27.919	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.043	-0.039	30.135	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	SER	0	-0.024	-0.004	27.294	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	220	TRP	0	0.023	-0.017	29.796	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	ALA	0	-0.016	-0.004	28.701	0.010	0.010	0.000	0.000	0.000	0.000
223	A	222	PRO	0	0.016	0.004	26.199	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	223	SER	0	0.037	0.020	29.524	0.010	0.010	0.000	0.000	0.000	0.000
225	A	224	ILE	0	0.004	0.004	27.713	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.022	-0.004	31.670	0.012	0.012	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.820	0.918	28.742	-0.258	-0.258	0.000	0.000	0.000	0.000
228	A	227	TRP	0	0.058	0.029	35.919	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	TYR	0	-0.039	-0.021	34.630	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	229	GLN	0	-0.004	-0.012	35.084	0.014	0.014	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.012	0.008	31.499	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	231	ILE	0	-0.008	0.022	32.324	0.007	0.007	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.011	0.008	29.393	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	233	THR	0	-0.036	-0.072	31.348	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.045	0.026	29.782	0.007	0.007	0.000	0.000	0.000	0.000
236	A	235	CYS	0	-0.110	-0.025	30.779	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	236	LYS	1	1.032	1.007	32.709	-0.120	-0.120	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.875	-0.950	34.432	0.153	0.153	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.037	0.000	32.492	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	239	ARG	1	0.856	0.940	32.761	-0.151	-0.151	0.000	0.000	0.000	0.000
241	A	240	ILE	0	-0.016	0.008	27.491	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	241	ARG	1	0.855	0.930	31.499	-0.165	-0.165	0.000	0.000	0.000	0.000
243	A	242	ILE	0	0.014	0.011	30.183	0.006	0.006	0.000	0.000	0.000	0.000
244	A	243	PHE	0	0.032	0.015	33.853	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.920	0.979	36.155	-0.145	-0.145	0.000	0.000	0.000	0.000
246	A	245	ILE	0	-0.008	-0.009	37.566	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	246	THR	0	0.000	-0.010	40.004	0.005	0.005	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.826	-0.919	42.583	0.109	0.109	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.954	0.981	45.176	-0.094	-0.094	0.000	0.000	0.000	0.000
250	A	288	LEU	0	0.011	-0.013	51.615	0.001	0.001	0.000	0.000	0.000	0.000
251	A	289	GLN	0	-0.005	-0.014	51.967	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	290	SER	0	-0.045	0.014	48.000	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	291	ASN	0	0.023	0.017	47.069	0.001	0.001	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.027	-0.028	42.618	0.004	0.004	0.000	0.000	0.000	0.000
255	A	293	GLN	0	-0.020	-0.017	44.964	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	294	VAL	0	-0.032	-0.037	41.163	0.005	0.005	0.000	0.000	0.000	0.000
257	A	295	GLU	-1	-0.889	-0.931	41.099	0.137	0.137	0.000	0.000	0.000	0.000
258	A	296	LEU	0	-0.015	-0.003	37.320	0.004	0.004	0.000	0.000	0.000	0.000
259	A	297	LEU	0	-0.075	-0.047	35.097	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	298	SER	0	-0.009	-0.029	33.276	0.003	0.003	0.000	0.000	0.000	0.000
261	A	299	GLU	-1	-0.901	-0.967	34.778	0.152	0.152	0.000	0.000	0.000	0.000
262	A	300	HIS	1	0.833	0.919	30.641	-0.235	-0.235	0.000	0.000	0.000	0.000
263	A	301	ASP	-1	-0.787	-0.890	31.913	0.197	0.197	0.000	0.000	0.000	0.000
264	A	302	ASP	-1	-0.943	-0.968	28.098	0.274	0.274	0.000	0.000	0.000	0.000
265	A	303	HIS	0	-0.023	-0.034	23.754	0.017	0.017	0.000	0.000	0.000	0.000
266	A	304	ASN	0	-0.108	-0.035	28.573	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	305	GLY	0	0.042	0.016	30.774	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	306	GLU	-1	-0.874	-0.931	30.204	0.158	0.158	0.000	0.000	0.000	0.000
269	A	307	VAL	0	-0.059	-0.008	27.145	0.018	0.018	0.000	0.000	0.000	0.000
270	A	308	TRP	0	0.035	-0.003	25.429	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	309	SER	0	-0.016	0.000	22.142	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	310	VAL	0	0.032	0.002	24.837	0.018	0.018	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.027	-0.001	20.877	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	312	TRP	0	0.015	0.001	23.862	0.023	0.023	0.000	0.000	0.000	0.000
275	A	313	ASN	0	-0.061	-0.013	20.108	0.003	0.003	0.000	0.000	0.000	0.000
276	A	314	LEU	0	0.111	0.057	20.134	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	315	THR	0	0.038	0.005	22.952	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	316	GLY	0	0.021	0.020	25.216	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	317	THR	0	-0.067	-0.037	23.852	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.023	-0.024	19.789	0.002	0.002	0.000	0.000	0.000	0.000
281	A	319	LEU	0	0.033	0.019	23.516	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	320	SER	0	-0.035	-0.019	20.663	0.023	0.023	0.000	0.000	0.000	0.000
283	A	321	SER	0	0.037	-0.009	22.550	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	322	ALA	0	0.030	0.017	21.315	0.042	0.042	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.037	0.004	23.166	-0.033	-0.033	0.000	0.000	0.000	0.000
286	A	324	ASP	-1	-0.783	-0.870	24.333	0.220	0.220	0.000	0.000	0.000	0.000
287	A	325	ASP	-1	-0.869	-0.917	24.699	0.338	0.338	0.000	0.000	0.000	0.000
288	A	326	GLY	0	0.040	0.021	21.899	0.017	0.017	0.000	0.000	0.000	0.000
289	A	327	LYS	1	0.861	0.936	20.243	-0.287	-0.287	0.000	0.000	0.000	0.000
290	A	328	VAL	0	0.037	0.017	17.661	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	329	ARG	1	0.834	0.932	20.028	-0.305	-0.305	0.000	0.000	0.000	0.000
292	A	330	LEU	0	0.003	0.004	17.106	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	331	TRP	0	-0.043	-0.027	21.728	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	332	LYS	1	0.945	0.973	22.772	-0.438	-0.438	0.000	0.000	0.000	0.000
295	A	333	ALA	0	0.029	0.026	26.519	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	334	THR	0	-0.066	-0.051	30.209	0.008	0.008	0.000	0.000	0.000	0.000
297	A	335	TYR	0	0.003	-0.003	32.468	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	336	SER	0	-0.003	-0.013	34.980	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	337	ASN	0	-0.020	-0.015	34.620	0.001	0.001	0.000	0.000	0.000	0.000
300	A	338	GLU	-1	-0.770	-0.833	33.874	0.204	0.204	0.000	0.000	0.000	0.000
301	A	339	PHE	0	-0.028	-0.033	28.453	0.015	0.015	0.000	0.000	0.000	0.000
302	A	340	LYS	1	0.963	0.976	28.679	-0.280	-0.280	0.000	0.000	0.000	0.000
303	A	341	CYS	0	-0.008	0.014	24.222	0.025	0.025	0.000	0.000	0.000	0.000
304	A	342	MET	0	-0.061	-0.028	19.363	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	343	SER	0	0.003	-0.021	18.900	0.055	0.055	0.000	0.000	0.000	0.000
306	A	344	VAL	0	0.020	-0.001	20.174	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	345	ILE	0	0.008	0.016	14.255	0.034	0.034	0.000	0.000	0.000	0.000
308	A	346	THR	0	0.020	0.016	14.899	-0.097	-0.097	0.000	0.000	0.000	0.000

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