FMO DATABASE

FMODB ID: 4L96N

Calculation Name: 4UD5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UD5

Chain ID: A

ChEMBL ID:

UniProt ID: O13833

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5406742.550778
FMO2-HF: Nuclear repulsion	5272140.678822
FMO2-HF: Total energy	-134601.871955
FMO2-MP2: Total energy	-134998.410785

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:41:HIS)

Summations of interaction energy for fragment #1(A:41: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.
-42.427	-40.517	23.021	-9.238	-15.692	-0.017

Interaction energy analysis for fragmet #1(A:41: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 : 0.029

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	43	GLU	-1	-0.899	-0.953	3.893	-0.986	0.435	-0.009	-0.585	-0.827	0.002
4	A	44	PHE	0	0.071	0.047	3.017	-1.965	-0.780	0.135	-0.321	-1.000	0.000
5	A	45	THR	0	-0.006	-0.013	2.755	0.131	1.290	0.086	-0.502	-0.743	0.001
6	A	46	LYS	1	0.786	0.880	5.152	-0.310	-0.237	-0.001	-0.004	-0.068	0.000
7	A	47	PHE	0	0.081	0.039	7.925	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	48	CYS	0	-0.044	-0.012	6.992	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	49	TYR	0	0.007	-0.020	8.309	0.113	0.113	0.000	0.000	0.000	0.000
10	A	50	GLU	-1	-0.807	-0.881	11.336	0.207	0.207	0.000	0.000	0.000	0.000
11	A	51	VAL	0	0.063	0.034	12.826	0.008	0.008	0.000	0.000	0.000	0.000
12	A	52	TYR	0	-0.011	-0.010	13.252	0.009	0.009	0.000	0.000	0.000	0.000
13	A	53	ASN	0	-0.046	-0.036	14.860	0.036	0.036	0.000	0.000	0.000	0.000
14	A	54	GLU	-1	-0.890	-0.937	17.137	-0.203	-0.203	0.000	0.000	0.000	0.000
15	A	55	ILE	0	-0.021	-0.001	15.762	0.009	0.009	0.000	0.000	0.000	0.000
16	A	56	LYS	1	0.851	0.943	18.212	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	57	ILE	0	-0.031	-0.004	20.382	0.012	0.012	0.000	0.000	0.000	0.000
18	A	58	SER	0	-0.005	0.000	23.736	0.026	0.026	0.000	0.000	0.000	0.000
19	A	59	ASP	-1	-0.786	-0.896	25.993	0.036	0.036	0.000	0.000	0.000	0.000
20	A	60	LYS	1	0.836	0.901	28.183	0.027	0.027	0.000	0.000	0.000	0.000
21	A	61	GLU	-1	-0.727	-0.861	27.589	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	62	PHE	0	-0.012	-0.007	28.139	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	63	LYS	1	0.833	0.894	30.234	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	64	GLU	-1	-0.782	-0.867	33.492	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	65	LYS	1	0.838	0.896	29.529	0.093	0.093	0.000	0.000	0.000	0.000
26	A	66	ARG	1	0.771	0.847	31.985	0.012	0.012	0.000	0.000	0.000	0.000
27	A	67	ALA	0	0.037	0.019	35.547	0.000	0.000	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.034	0.033	37.424	0.000	0.000	0.000	0.000	0.000	0.000
29	A	69	LEU	0	-0.019	-0.010	35.563	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	70	ASP	-1	-0.851	-0.933	38.743	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	71	THR	0	-0.049	-0.026	41.389	0.002	0.002	0.000	0.000	0.000	0.000
32	A	72	LEU	0	0.013	0.000	39.691	0.000	0.000	0.000	0.000	0.000	0.000
33	A	73	ARG	1	0.833	0.907	37.780	0.019	0.019	0.000	0.000	0.000	0.000
34	A	74	LEU	0	-0.063	-0.032	44.319	0.002	0.002	0.000	0.000	0.000	0.000
35	A	75	CYS	0	-0.049	-0.019	46.696	0.000	0.000	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.015	0.011	44.877	0.000	0.000	0.000	0.000	0.000	0.000
37	A	77	LYS	1	0.946	0.968	48.033	0.011	0.011	0.000	0.000	0.000	0.000
38	A	78	ARG	1	0.716	0.817	49.940	0.030	0.030	0.000	0.000	0.000	0.000
39	A	79	ILE	0	-0.037	-0.004	50.007	0.000	0.000	0.000	0.000	0.000	0.000
40	A	80	SER	0	-0.038	-0.038	50.456	0.000	0.000	0.000	0.000	0.000	0.000
41	A	81	PRO	0	-0.014	-0.012	50.306	0.000	0.000	0.000	0.000	0.000	0.000
42	A	82	ASP	-1	-0.915	-0.951	50.295	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	83	ALA	0	-0.080	-0.017	47.179	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	84	GLU	-1	-0.915	-0.959	40.780	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	85	LEU	0	-0.015	-0.012	39.916	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	86	VAL	0	0.007	0.002	35.708	0.006	0.006	0.000	0.000	0.000	0.000
47	A	87	ALA	0	0.034	0.016	33.163	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	88	PHE	0	-0.034	-0.033	31.580	0.005	0.005	0.000	0.000	0.000	0.000
49	A	89	GLY	0	0.073	0.044	28.558	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	90	SER	0	-0.029	-0.038	24.567	0.000	0.000	0.000	0.000	0.000	0.000
51	A	91	LEU	0	-0.007	0.005	25.172	0.011	0.011	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.751	-0.827	27.342	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	93	SER	0	-0.023	-0.021	24.253	0.010	0.010	0.000	0.000	0.000	0.000
54	A	94	GLY	0	0.025	0.017	23.580	0.016	0.016	0.000	0.000	0.000	0.000
55	A	95	LEU	0	-0.049	-0.010	19.102	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	96	ALA	0	0.012	0.005	21.693	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	97	LEU	0	-0.024	-0.018	19.060	0.011	0.011	0.000	0.000	0.000	0.000
58	A	98	LYS	1	0.873	0.924	22.377	0.114	0.114	0.000	0.000	0.000	0.000
59	A	99	ASN	0	-0.043	-0.014	25.029	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	100	SER	0	-0.031	-0.009	26.339	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	101	ASP	-1	-0.832	-0.921	28.224	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	102	MET	0	-0.040	-0.030	30.549	0.006	0.006	0.000	0.000	0.000	0.000
63	A	103	ASP	-1	-0.884	-0.927	30.818	-0.152	-0.152	0.000	0.000	0.000	0.000
64	A	104	LEU	0	-0.023	-0.010	33.531	0.012	0.012	0.000	0.000	0.000	0.000
65	A	105	CYS	0	-0.073	-0.035	36.690	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	106	VAL	0	0.061	0.047	38.978	0.008	0.008	0.000	0.000	0.000	0.000
67	A	107	LEU	0	-0.059	-0.035	40.662	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	108	MET	0	0.063	0.050	44.031	0.003	0.003	0.000	0.000	0.000	0.000
69	A	109	ASP	-1	-0.828	-0.884	47.203	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	110	SER	0	0.032	0.003	49.482	0.001	0.001	0.000	0.000	0.000	0.000
71	A	111	ARG	1	0.794	0.871	51.775	0.031	0.031	0.000	0.000	0.000	0.000
72	A	112	VAL	0	-0.002	-0.017	55.791	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	113	GLN	0	0.002	0.031	51.783	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	114	SER	0	0.012	-0.016	53.051	0.001	0.001	0.000	0.000	0.000	0.000
75	A	115	ASP	-1	-0.895	-0.932	52.169	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	116	THR	0	-0.030	-0.022	52.307	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	117	ILE	0	0.008	0.014	48.961	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.003	-0.006	47.384	0.000	0.000	0.000	0.000	0.000	0.000
79	A	119	LEU	0	-0.014	0.002	48.610	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	120	GLN	0	0.074	0.035	51.156	0.000	0.000	0.000	0.000	0.000	0.000
81	A	121	PHE	0	0.011	-0.002	43.729	0.001	0.001	0.000	0.000	0.000	0.000
82	A	122	TYR	0	-0.016	-0.028	46.771	0.000	0.000	0.000	0.000	0.000	0.000
83	A	123	GLU	-1	-0.918	-0.970	48.693	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	124	GLU	-1	-0.837	-0.905	50.307	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	125	LEU	0	-0.044	-0.025	44.652	0.002	0.002	0.000	0.000	0.000	0.000
86	A	126	ILE	0	-0.015	-0.009	47.928	0.000	0.000	0.000	0.000	0.000	0.000
87	A	127	ALA	0	-0.053	-0.021	50.140	0.002	0.002	0.000	0.000	0.000	0.000
88	A	128	GLU	-1	-0.821	-0.858	47.891	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	129	GLY	0	-0.027	-0.014	49.565	0.002	0.002	0.000	0.000	0.000	0.000
90	A	130	PHE	0	-0.033	-0.027	42.145	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	131	GLU	-1	-0.865	-0.905	44.769	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	132	GLY	0	0.052	0.014	43.856	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	133	ALA	0	-0.055	-0.004	44.117	0.003	0.003	0.000	0.000	0.000	0.000
94	A	134	PHE	0	0.052	0.030	44.703	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	135	LEU	0	-0.022	-0.023	41.635	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	136	GLN	0	0.018	0.002	45.722	0.004	0.004	0.000	0.000	0.000	0.000
97	A	137	ALA	0	-0.007	0.004	43.223	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	138	ALA	0	0.008	-0.005	44.093	0.000	0.000	0.000	0.000	0.000	0.000
99	A	139	ARG	1	0.944	0.967	46.094	0.089	0.089	0.000	0.000	0.000	0.000
100	A	140	ILE	0	0.018	0.027	41.999	0.006	0.006	0.000	0.000	0.000	0.000
101	A	141	PRO	0	0.004	0.003	45.126	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	142	ILE	0	-0.043	-0.030	39.412	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	143	ILE	0	-0.003	0.010	42.203	0.003	0.003	0.000	0.000	0.000	0.000
104	A	144	LYS	1	0.772	0.865	37.070	0.138	0.138	0.000	0.000	0.000	0.000
105	A	145	LEU	0	0.012	0.009	40.356	0.003	0.003	0.000	0.000	0.000	0.000
106	A	146	THR	0	-0.023	-0.028	39.313	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	147	SER	0	-0.029	-0.031	40.525	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	148	ASP	-1	-0.758	-0.888	42.024	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	149	THR	0	-0.057	-0.020	43.679	0.001	0.001	0.000	0.000	0.000	0.000
110	A	150	LYS	1	0.893	0.948	46.652	0.044	0.044	0.000	0.000	0.000	0.000
111	A	151	ASN	0	-0.013	0.018	44.120	0.008	0.008	0.000	0.000	0.000	0.000
112	A	152	GLY	0	-0.027	-0.020	42.797	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	153	PHE	0	-0.062	-0.038	38.817	0.001	0.001	0.000	0.000	0.000	0.000
114	A	154	GLY	0	0.019	0.022	39.142	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	155	ALA	0	0.034	-0.002	40.765	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	156	SER	0	-0.056	-0.022	35.126	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	157	PHE	0	-0.055	-0.025	36.121	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	158	GLN	0	0.053	0.033	34.532	0.003	0.003	0.000	0.000	0.000	0.000
119	A	159	CYS	0	-0.099	-0.052	35.232	0.003	0.003	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.795	-0.866	35.542	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	161	ILE	0	0.014	0.002	37.481	0.006	0.006	0.000	0.000	0.000	0.000
122	A	162	GLY	0	0.042	0.030	39.017	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	163	PHE	0	0.027	0.001	40.359	0.008	0.008	0.000	0.000	0.000	0.000
124	A	164	ASN	0	0.040	-0.007	42.376	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	165	ASN	0	0.047	0.026	35.602	0.002	0.002	0.000	0.000	0.000	0.000
126	A	166	ARG	1	0.895	0.938	37.629	0.057	0.057	0.000	0.000	0.000	0.000
127	A	167	LEU	0	0.029	0.031	34.909	0.004	0.004	0.000	0.000	0.000	0.000
128	A	168	ALA	0	0.022	0.014	32.553	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	169	ILE	0	0.042	0.037	31.808	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	170	HIS	0	0.047	0.023	32.173	0.017	0.017	0.000	0.000	0.000	0.000
131	A	171	ASN	0	0.025	-0.005	28.865	0.015	0.015	0.000	0.000	0.000	0.000
132	A	172	THR	0	-0.021	-0.013	27.724	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	173	LEU	0	0.017	0.033	27.636	0.012	0.012	0.000	0.000	0.000	0.000
134	A	174	LEU	0	0.027	0.045	25.515	0.018	0.018	0.000	0.000	0.000	0.000
135	A	175	LEU	0	-0.003	-0.015	22.886	0.012	0.012	0.000	0.000	0.000	0.000
136	A	176	SER	0	-0.033	-0.046	23.069	0.018	0.018	0.000	0.000	0.000	0.000
137	A	177	SER	0	-0.063	-0.024	24.676	0.028	0.028	0.000	0.000	0.000	0.000
138	A	178	TYR	0	0.024	-0.017	20.281	0.013	0.013	0.000	0.000	0.000	0.000
139	A	179	THR	0	-0.086	-0.065	19.496	0.030	0.030	0.000	0.000	0.000	0.000
140	A	180	LYS	1	0.905	0.956	20.185	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	181	LEU	0	0.008	0.036	20.539	0.025	0.025	0.000	0.000	0.000	0.000
142	A	182	ASP	-1	-0.776	-0.876	14.363	0.648	0.648	0.000	0.000	0.000	0.000
143	A	183	ALA	0	0.020	0.012	15.506	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	184	ARG	1	0.713	0.818	9.901	-1.116	-1.116	0.000	0.000	0.000	0.000
145	A	185	LEU	0	0.016	0.019	12.550	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	186	LYS	1	0.925	0.962	14.999	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	187	PRO	0	-0.015	-0.017	11.775	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	188	MET	0	0.017	0.024	10.347	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	189	VAL	0	0.031	0.011	12.343	-0.169	-0.169	0.000	0.000	0.000	0.000
150	A	190	LEU	0	-0.047	-0.016	16.008	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	191	LEU	0	0.010	-0.001	10.180	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	192	VAL	0	0.010	0.011	12.855	-0.119	-0.119	0.000	0.000	0.000	0.000
153	A	193	LYS	1	0.863	0.924	14.966	0.253	0.253	0.000	0.000	0.000	0.000
154	A	194	HIS	0	-0.045	-0.015	15.502	0.053	0.053	0.000	0.000	0.000	0.000
155	A	195	TRP	0	0.012	0.006	13.880	0.037	0.037	0.000	0.000	0.000	0.000
156	A	196	ALA	0	0.043	0.020	16.027	0.029	0.029	0.000	0.000	0.000	0.000
157	A	197	LYS	1	0.906	0.943	18.679	0.371	0.371	0.000	0.000	0.000	0.000
158	A	198	ARG	1	0.931	0.976	18.323	0.489	0.489	0.000	0.000	0.000	0.000
159	A	199	LYS	1	0.833	0.922	15.750	1.006	1.006	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.033	-0.008	19.796	0.013	0.013	0.000	0.000	0.000	0.000
161	A	201	ILE	0	0.001	0.006	17.562	0.026	0.026	0.000	0.000	0.000	0.000
162	A	202	ASN	0	0.018	0.034	21.857	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	203	SER	0	0.051	0.028	23.409	0.043	0.043	0.000	0.000	0.000	0.000
164	A	204	PRO	0	-0.023	-0.004	26.735	0.000	0.000	0.000	0.000	0.000	0.000
165	A	205	TYR	0	0.046	0.006	28.498	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	206	PHE	0	-0.013	0.004	29.283	0.012	0.012	0.000	0.000	0.000	0.000
167	A	207	GLY	0	0.022	0.023	28.909	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	208	THR	0	-0.054	-0.027	23.791	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	209	LEU	0	0.031	0.024	20.727	0.031	0.031	0.000	0.000	0.000	0.000
170	A	210	SER	0	0.056	0.028	24.340	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	211	SER	0	-0.001	-0.043	22.096	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.053	-0.034	22.025	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	213	GLY	0	0.081	0.035	22.857	0.002	0.002	0.000	0.000	0.000	0.000
174	A	214	TYR	0	-0.012	-0.038	17.425	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	215	VAL	0	-0.011	-0.004	18.007	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	216	LEU	0	0.014	0.022	19.297	0.014	0.014	0.000	0.000	0.000	0.000
177	A	217	MET	0	-0.017	0.004	16.781	0.010	0.010	0.000	0.000	0.000	0.000
178	A	218	VAL	0	0.001	0.002	14.006	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	219	LEU	0	0.004	0.005	15.287	0.042	0.042	0.000	0.000	0.000	0.000
180	A	220	TYR	0	-0.011	-0.020	17.177	0.026	0.026	0.000	0.000	0.000	0.000
181	A	221	TYR	0	-0.012	-0.013	7.542	-0.103	-0.103	0.000	0.000	0.000	0.000
182	A	222	LEU	0	0.002	-0.013	11.981	0.062	0.062	0.000	0.000	0.000	0.000
183	A	223	ILE	0	-0.020	0.009	14.388	0.104	0.104	0.000	0.000	0.000	0.000
184	A	224	HIS	0	0.028	0.018	17.294	0.042	0.042	0.000	0.000	0.000	0.000
185	A	225	VAL	0	-0.034	0.014	12.204	0.002	0.002	0.000	0.000	0.000	0.000
186	A	226	ILE	0	-0.059	-0.004	8.330	0.012	0.012	0.000	0.000	0.000	0.000
187	A	227	LYS	1	0.816	0.894	10.986	0.153	0.153	0.000	0.000	0.000	0.000
188	A	228	PRO	0	0.048	0.006	11.026	0.069	0.069	0.000	0.000	0.000	0.000
189	A	229	PRO	0	0.017	0.021	12.730	0.072	0.072	0.000	0.000	0.000	0.000
190	A	230	VAL	0	-0.041	-0.011	12.019	0.113	0.113	0.000	0.000	0.000	0.000
191	A	231	PHE	0	0.016	0.010	14.823	0.021	0.021	0.000	0.000	0.000	0.000
192	A	232	PRO	0	0.083	0.058	18.435	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	233	ASN	0	-0.007	-0.028	21.640	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	234	LEU	0	0.019	0.010	23.651	0.004	0.004	0.000	0.000	0.000	0.000
195	A	235	LEU	0	-0.006	-0.004	26.177	0.002	0.002	0.000	0.000	0.000	0.000
196	A	236	LEU	0	-0.084	-0.040	25.797	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	237	SER	0	-0.030	-0.027	27.871	0.009	0.009	0.000	0.000	0.000	0.000
198	A	238	PRO	0	-0.016	-0.024	29.076	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	239	LEU	0	0.034	0.030	31.538	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	240	LYS	1	0.781	0.920	31.175	0.035	0.035	0.000	0.000	0.000	0.000
201	A	241	GLN	0	-0.014	-0.015	33.225	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	242	GLU	-1	-1.006	-1.013	35.937	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	243	LYS	1	0.916	0.951	36.747	0.031	0.031	0.000	0.000	0.000	0.000
204	A	244	ILE	0	0.004	0.008	37.955	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	245	VAL	0	-0.028	-0.018	38.545	0.006	0.006	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.856	-0.945	39.479	-0.082	-0.082	0.000	0.000	0.000	0.000
207	A	247	GLY	0	0.000	0.009	41.423	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	248	PHE	0	-0.009	-0.009	36.047	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	249	ASP	-1	-0.719	-0.839	34.521	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	250	VAL	0	-0.027	-0.015	33.637	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	251	GLY	0	0.017	0.015	33.803	0.008	0.008	0.000	0.000	0.000	0.000
212	A	252	PHE	0	-0.071	-0.074	28.757	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	253	ASP	-1	-0.799	-0.876	28.871	0.073	0.073	0.000	0.000	0.000	0.000
214	A	254	ASP	-1	-0.863	-0.940	28.843	0.042	0.042	0.000	0.000	0.000	0.000
215	A	255	LYS	1	0.777	0.884	30.273	-0.070	-0.070	0.000	0.000	0.000	0.000
216	A	256	LEU	0	-0.027	-0.031	24.916	0.012	0.012	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.855	-0.914	26.141	0.132	0.132	0.000	0.000	0.000	0.000
218	A	258	ASP	-1	-0.888	-0.940	28.551	0.141	0.141	0.000	0.000	0.000	0.000
219	A	259	ILE	0	-0.099	-0.035	23.458	0.004	0.004	0.000	0.000	0.000	0.000
220	A	260	PRO	0	-0.024	-0.006	23.730	0.024	0.024	0.000	0.000	0.000	0.000
221	A	261	PRO	0	-0.003	-0.020	19.905	0.006	0.006	0.000	0.000	0.000	0.000
222	A	262	SER	0	-0.004	-0.016	15.810	0.039	0.039	0.000	0.000	0.000	0.000
223	A	263	GLN	0	0.047	0.028	16.685	0.139	0.139	0.000	0.000	0.000	0.000
224	A	264	ASN	0	-0.025	0.007	9.601	0.361	0.361	0.000	0.000	0.000	0.000
225	A	265	TYR	0	0.049	0.002	10.814	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	266	SER	0	-0.015	0.003	6.279	0.080	0.080	0.000	0.000	0.000	0.000
227	A	267	SER	0	-0.012	-0.021	3.146	-0.258	0.234	0.040	-0.162	-0.370	0.000
228	A	268	LEU	0	0.041	0.022	5.556	0.359	0.359	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.046	0.013	3.421	-0.637	-0.429	0.014	-0.054	-0.168	0.000
230	A	270	SER	0	-0.055	-0.034	1.965	-14.518	-14.473	11.271	-4.894	-6.422	0.030
231	A	271	LEU	0	-0.019	-0.012	3.530	-3.437	-4.396	0.083	1.540	-0.664	0.003
232	A	272	LEU	0	0.005	0.009	6.798	-0.761	-0.761	0.000	0.000	0.000	0.000
233	A	273	HIS	0	0.014	0.017	1.934	-20.706	-23.044	11.406	-4.203	-4.865	-0.053
234	A	274	GLY	0	0.018	0.010	4.715	-0.255	-0.169	-0.001	-0.008	-0.077	0.000
235	A	275	PHE	0	0.006	-0.005	6.148	0.455	0.455	0.000	0.000	0.000	0.000
236	A	276	PHE	0	-0.005	-0.021	7.321	0.279	0.279	0.000	0.000	0.000	0.000
237	A	277	ALA	0	0.024	0.011	6.833	0.434	0.434	0.000	0.000	0.000	0.000
238	A	278	PHE	0	0.029	0.006	8.843	0.460	0.460	0.000	0.000	0.000	0.000
239	A	279	TYR	0	0.007	-0.020	11.661	0.240	0.240	0.000	0.000	0.000	0.000
240	A	280	ALA	0	-0.049	0.000	11.326	0.167	0.167	0.000	0.000	0.000	0.000
241	A	281	TYR	0	-0.047	-0.025	10.004	0.328	0.328	0.000	0.000	0.000	0.000
242	A	282	ALA	0	-0.008	0.010	13.302	0.136	0.136	0.000	0.000	0.000	0.000
243	A	283	PHE	0	0.015	0.019	15.111	0.144	0.144	0.000	0.000	0.000	0.000
244	A	284	GLU	-1	-0.768	-0.873	17.443	-0.635	-0.635	0.000	0.000	0.000	0.000
245	A	285	PRO	0	-0.010	-0.004	20.208	0.050	0.050	0.000	0.000	0.000	0.000
246	A	286	ARG	1	0.854	0.914	22.660	0.603	0.603	0.000	0.000	0.000	0.000
247	A	287	GLU	-1	-0.816	-0.914	25.142	-0.310	-0.310	0.000	0.000	0.000	0.000
248	A	288	LYS	1	0.842	0.950	21.957	0.420	0.420	0.000	0.000	0.000	0.000
249	A	289	VAL	0	0.010	-0.001	24.493	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	290	VAL	0	-0.037	-0.004	19.640	0.004	0.004	0.000	0.000	0.000	0.000
251	A	291	THR	0	-0.020	-0.034	22.292	0.031	0.031	0.000	0.000	0.000	0.000
252	A	292	PHE	0	0.035	0.007	20.935	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	293	ARG	1	0.814	0.897	25.042	0.128	0.128	0.000	0.000	0.000	0.000
254	A	294	ARG	1	0.856	0.923	25.086	0.165	0.165	0.000	0.000	0.000	0.000
255	A	295	PRO	0	0.046	0.018	24.373	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	296	ASP	-1	-0.841	-0.927	21.766	-0.153	-0.153	0.000	0.000	0.000	0.000
257	A	297	GLY	0	-0.018	0.000	20.847	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	298	TYR	0	-0.028	-0.023	22.030	-0.075	-0.075	0.000	0.000	0.000	0.000
259	A	299	LEU	0	0.016	0.019	23.981	0.026	0.026	0.000	0.000	0.000	0.000
260	A	300	THR	0	-0.042	-0.032	25.640	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	301	LYS	1	0.821	0.891	26.798	0.392	0.392	0.000	0.000	0.000	0.000
262	A	302	GLN	0	-0.031	-0.008	29.742	0.029	0.029	0.000	0.000	0.000	0.000
263	A	303	GLU	-1	-0.785	-0.881	29.719	-0.186	-0.186	0.000	0.000	0.000	0.000
264	A	304	LYS	1	0.792	0.890	30.188	0.210	0.210	0.000	0.000	0.000	0.000
265	A	305	GLY	0	0.034	0.034	32.527	0.007	0.007	0.000	0.000	0.000	0.000
266	A	306	TRP	0	-0.016	-0.018	28.289	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	307	THR	0	0.033	0.001	31.552	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	308	SER	0	-0.082	-0.033	33.050	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	309	ALA	0	-0.049	-0.019	34.947	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	310	THR	0	0.002	-0.006	36.251	0.011	0.011	0.000	0.000	0.000	0.000
271	A	311	GLU	-1	-0.936	-0.969	38.176	-0.187	-0.187	0.000	0.000	0.000	0.000
272	A	312	HIS	0	-0.056	-0.027	38.084	0.011	0.011	0.000	0.000	0.000	0.000
273	A	313	THR	0	-0.023	-0.015	42.660	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	314	GLY	0	0.029	0.020	44.313	0.000	0.000	0.000	0.000	0.000	0.000
275	A	315	SER	0	-0.037	-0.038	44.966	0.004	0.004	0.000	0.000	0.000	0.000
276	A	316	ALA	0	-0.069	-0.035	47.773	0.006	0.006	0.000	0.000	0.000	0.000
277	A	317	ASP	-1	-0.868	-0.919	48.278	-0.114	-0.114	0.000	0.000	0.000	0.000
278	A	318	GLN	0	0.005	0.012	44.274	0.002	0.002	0.000	0.000	0.000	0.000
279	A	319	ILE	0	0.046	0.012	42.152	0.000	0.000	0.000	0.000	0.000	0.000
280	A	320	ILE	0	-0.048	-0.016	38.430	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	321	LYN	0	0.073	0.063	35.590	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	322	ASP	-1	-0.814	-0.882	34.816	-0.214	-0.214	0.000	0.000	0.000	0.000
283	A	323	ARG	1	0.869	0.908	31.006	0.297	0.297	0.000	0.000	0.000	0.000
284	A	324	TYR	0	0.066	0.022	29.226	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	325	ILE	0	-0.067	-0.031	25.856	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	326	LEU	0	0.008	-0.001	20.983	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	327	ALA	0	0.010	0.012	24.278	0.036	0.036	0.000	0.000	0.000	0.000
288	A	328	ILE	0	-0.024	-0.025	21.862	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	329	GLU	-1	-0.763	-0.845	25.049	-0.180	-0.180	0.000	0.000	0.000	0.000
290	A	330	ASP	-1	-0.746	-0.839	26.347	-0.178	-0.178	0.000	0.000	0.000	0.000
291	A	331	PRO	0	-0.037	-0.011	25.987	0.009	0.009	0.000	0.000	0.000	0.000
292	A	332	PHE	0	0.016	0.009	28.097	0.017	0.017	0.000	0.000	0.000	0.000
293	A	333	GLU	-1	-0.822	-0.887	31.898	-0.151	-0.151	0.000	0.000	0.000	0.000
294	A	334	ILE	0	-0.034	-0.023	31.107	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	335	SER	0	0.002	-0.025	32.981	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	336	HIS	0	-0.014	0.003	31.433	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	337	ASN	0	0.025	0.017	27.725	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	338	VAL	0	0.036	0.004	25.901	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	339	GLY	0	-0.029	-0.025	25.818	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	340	ARG	1	0.833	0.902	26.519	0.220	0.220	0.000	0.000	0.000	0.000
301	A	341	THR	0	-0.041	-0.019	29.068	0.015	0.015	0.000	0.000	0.000	0.000
302	A	342	VAL	0	-0.044	-0.002	24.289	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	343	SER	0	0.024	0.005	27.301	0.009	0.009	0.000	0.000	0.000	0.000
304	A	344	SER	0	0.025	-0.010	26.885	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	345	SER	0	0.013	0.002	26.202	-0.036	-0.036	0.000	0.000	0.000	0.000
306	A	346	GLY	0	0.045	0.027	25.130	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	347	LEU	0	0.008	-0.002	21.058	-0.058	-0.058	0.000	0.000	0.000	0.000
308	A	348	TYR	0	-0.041	-0.011	21.096	-0.073	-0.073	0.000	0.000	0.000	0.000
309	A	349	ARG	1	0.918	0.959	20.692	0.467	0.467	0.000	0.000	0.000	0.000
310	A	350	ILE	0	0.010	0.010	18.191	-0.079	-0.079	0.000	0.000	0.000	0.000
311	A	351	ARG	1	0.828	0.891	16.446	0.866	0.866	0.000	0.000	0.000	0.000
312	A	352	GLY	0	0.021	0.013	15.829	-0.159	-0.159	0.000	0.000	0.000	0.000
313	A	353	GLU	-1	-0.815	-0.927	15.515	-1.231	-1.231	0.000	0.000	0.000	0.000
314	A	354	PHE	0	-0.002	0.007	12.038	-0.207	-0.207	0.000	0.000	0.000	0.000
315	A	355	MET	0	-0.038	-0.013	11.071	-0.438	-0.438	0.000	0.000	0.000	0.000
316	A	356	ALA	0	-0.008	0.005	11.538	-0.297	-0.297	0.000	0.000	0.000	0.000
317	A	357	ALA	0	0.047	0.027	9.569	-0.237	-0.237	0.000	0.000	0.000	0.000
318	A	358	SER	0	-0.026	-0.045	6.963	-0.992	-0.992	0.000	0.000	0.000	0.000
319	A	359	ARG	1	0.875	0.934	6.939	0.592	0.592	0.000	0.000	0.000	0.000
320	A	360	LEU	0	0.013	0.014	8.545	-0.179	-0.179	0.000	0.000	0.000	0.000
321	A	361	LEU	0	-0.001	-0.003	4.007	0.147	0.365	-0.001	-0.019	-0.198	0.000
322	A	362	ASN	0	-0.025	-0.008	4.362	-2.527	-2.307	-0.001	-0.025	-0.193	0.000
323	A	363	SER	0	-0.001	0.015	6.035	1.186	1.186	0.000	0.000	0.000	0.000
324	A	364	ARG	1	0.892	0.924	6.426	1.656	1.656	0.000	0.000	0.000	0.000
325	A	365	SER	0	-0.026	0.002	11.152	0.193	0.193	0.000	0.000	0.000	0.000
326	A	366	TYR	0	-0.022	0.003	7.419	-0.099	-0.099	0.000	0.000	0.000	0.000
327	A	367	PRO	0	0.045	0.011	10.940	0.044	0.044	0.000	0.000	0.000	0.000
328	A	368	ILE	0	-0.005	0.006	6.134	-0.076	-0.076	0.000	0.000	0.000	0.000
329	A	369	PRO	0	0.056	0.043	10.007	0.080	0.080	0.000	0.000	0.000	0.000
330	A	370	TYR	0	0.022	-0.010	5.187	-0.481	-0.381	-0.001	-0.001	-0.097	0.000
331	A	371	ASP	-1	-0.847	-0.927	9.993	-0.682	-0.682	0.000	0.000	0.000	0.000
332	A	372	SER	0	0.014	0.002	12.623	-0.050	-0.050	0.000	0.000	0.000	0.000
333	A	373	LEU	0	-0.058	-0.021	8.772	-0.066	-0.066	0.000	0.000	0.000	0.000
334	A	374	PHE	0	-0.034	-0.048	11.684	0.043	0.043	0.000	0.000	0.000	0.000
335	A	375	GLU	-1	-0.899	-0.929	15.632	-0.669	-0.669	0.000	0.000	0.000	0.000
336	A	376	GLU	-1	-0.908	-0.963	18.338	-0.481	-0.481	0.000	0.000	0.000	0.000
337	A	377	ALA	0	-0.021	0.008	20.355	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	378	PRO	0	-0.030	-0.018	21.869	0.050	0.050	0.000	0.000	0.000	0.000
339	A	379	ILE	0	0.046	0.014	25.476	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	380	PRO	0	-0.053	-0.015	25.984	0.012	0.012	0.000	0.000	0.000	0.000
341	A	381	PRO	0	-0.001	0.002	28.564	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:HIS)