FMO DATABASE

FMODB ID: QNYMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5388284.921678
FMO2-HF: Nuclear repulsion	5253685.348533
FMO2-HF: Total energy	-134599.573145
FMO2-MP2: Total energy	-134995.851646

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.
-29.534	-23.834	14.046	-7.213	-12.53	-0.033

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 : 0.071 / q_NPA : 0.011

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	-0.876	-0.952	3.804	-1.963	-0.087	-0.019	-0.813	-1.043	0.003
4	A	44	PHE	0	0.047	0.043	2.320	-2.365	-1.107	1.022	-0.566	-1.714	0.000
5	A	45	THR	0	-0.021	-0.020	2.958	0.061	0.795	0.030	-0.237	-0.526	0.000
6	A	46	LYS	1	0.863	0.932	5.473	-0.274	-0.274	0.000	0.000	0.000	0.000
7	A	47	PHE	0	0.080	0.046	7.590	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	48	CYS	0	-0.038	-0.014	6.437	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	49	TYR	0	-0.004	-0.021	8.559	0.125	0.125	0.000	0.000	0.000	0.000
10	A	50	GLU	-1	-0.846	-0.923	11.797	0.097	0.097	0.000	0.000	0.000	0.000
11	A	51	VAL	0	0.051	0.040	12.023	0.019	0.019	0.000	0.000	0.000	0.000
12	A	52	TYR	0	-0.015	-0.004	13.427	0.050	0.050	0.000	0.000	0.000	0.000
13	A	53	ASN	0	-0.036	-0.041	15.097	0.056	0.056	0.000	0.000	0.000	0.000
14	A	54	GLU	-1	-0.936	-0.951	17.268	-0.309	-0.309	0.000	0.000	0.000	0.000
15	A	55	ILE	0	-0.042	-0.028	15.627	0.023	0.023	0.000	0.000	0.000	0.000
16	A	56	LYS	1	0.894	0.959	18.997	0.103	0.103	0.000	0.000	0.000	0.000
17	A	57	ILE	0	-0.027	0.007	20.586	0.019	0.019	0.000	0.000	0.000	0.000
18	A	58	SER	0	-0.006	-0.009	24.288	0.023	0.023	0.000	0.000	0.000	0.000
19	A	59	ASP	-1	-0.849	-0.949	26.315	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	60	LYS	1	0.960	0.983	28.526	0.090	0.090	0.000	0.000	0.000	0.000
21	A	61	GLU	-1	-0.796	-0.906	28.069	-0.191	-0.191	0.000	0.000	0.000	0.000
22	A	62	PHE	0	-0.027	-0.016	28.437	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	63	LYS	1	0.920	0.949	30.447	0.040	0.040	0.000	0.000	0.000	0.000
24	A	64	GLU	-1	-0.908	-0.947	33.695	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	65	LYS	1	0.951	0.981	30.753	0.161	0.161	0.000	0.000	0.000	0.000
26	A	66	ARG	1	0.901	0.955	31.817	0.092	0.092	0.000	0.000	0.000	0.000
27	A	67	ALA	0	0.042	0.027	35.826	0.004	0.004	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.043	0.020	37.641	0.003	0.003	0.000	0.000	0.000	0.000
29	A	69	LEU	0	-0.035	-0.022	36.330	0.001	0.001	0.000	0.000	0.000	0.000
30	A	70	ASP	-1	-0.904	-0.952	39.236	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	71	THR	0	-0.046	-0.024	42.077	0.005	0.005	0.000	0.000	0.000	0.000
32	A	72	LEU	0	0.021	0.004	39.944	0.002	0.002	0.000	0.000	0.000	0.000
33	A	73	ARG	1	0.961	0.979	38.473	0.078	0.078	0.000	0.000	0.000	0.000
34	A	74	LEU	0	-0.070	-0.029	44.670	0.004	0.004	0.000	0.000	0.000	0.000
35	A	75	CYS	0	-0.016	0.010	47.158	0.002	0.002	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.015	0.007	45.202	0.001	0.001	0.000	0.000	0.000	0.000
37	A	77	LYS	1	0.966	0.984	48.407	0.049	0.049	0.000	0.000	0.000	0.000
38	A	78	ARG	1	0.788	0.908	50.314	0.062	0.062	0.000	0.000	0.000	0.000
39	A	79	ILE	0	-0.019	0.010	50.389	0.002	0.002	0.000	0.000	0.000	0.000
40	A	80	SER	0	-0.067	-0.054	50.874	0.002	0.002	0.000	0.000	0.000	0.000
41	A	81	PRO	0	-0.015	-0.009	50.770	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	82	ASP	-1	-0.909	-0.956	50.689	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	83	ALA	0	-0.091	-0.014	47.750	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	84	GLU	-1	-0.912	-0.959	42.071	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	85	LEU	0	-0.036	-0.020	40.400	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	86	VAL	0	-0.034	-0.029	36.425	0.004	0.004	0.000	0.000	0.000	0.000
47	A	87	ALA	0	0.017	0.009	33.689	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	88	PHE	0	-0.019	-0.022	31.650	0.002	0.002	0.000	0.000	0.000	0.000
49	A	89	GLY	0	0.089	0.057	28.738	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	90	SER	0	-0.033	-0.048	24.861	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	91	LEU	0	0.009	-0.003	25.800	0.006	0.006	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.889	-0.935	28.163	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	93	SER	0	-0.025	-0.009	25.051	0.003	0.003	0.000	0.000	0.000	0.000
54	A	94	GLY	0	0.026	0.023	23.886	0.004	0.004	0.000	0.000	0.000	0.000
55	A	95	LEU	0	-0.021	0.007	19.459	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.008	-0.008	22.037	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	97	LEU	0	-0.034	-0.027	18.740	0.000	0.000	0.000	0.000	0.000	0.000
58	A	98	LYS	1	0.944	0.961	22.431	0.243	0.243	0.000	0.000	0.000	0.000
59	A	99	ASN	0	-0.044	-0.015	24.678	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	100	SER	0	-0.101	-0.023	26.051	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	101	ASP	-1	-0.811	-0.919	27.815	-0.223	-0.223	0.000	0.000	0.000	0.000
62	A	102	MET	0	-0.081	-0.055	30.570	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	103	ASP	-1	-0.886	-0.930	31.594	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	104	LEU	0	-0.026	-0.018	33.801	0.010	0.010	0.000	0.000	0.000	0.000
65	A	105	CYS	0	-0.081	-0.019	36.982	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	106	VAL	0	0.058	0.047	39.394	0.008	0.008	0.000	0.000	0.000	0.000
67	A	107	LEU	0	-0.019	-0.015	40.665	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	108	MET	0	0.003	0.003	44.203	0.003	0.003	0.000	0.000	0.000	0.000
69	A	109	ASP	-1	-0.828	-0.889	47.698	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	110	SER	0	0.030	0.018	49.782	0.000	0.000	0.000	0.000	0.000	0.000
71	A	111	ARG	1	0.771	0.838	52.378	0.063	0.063	0.000	0.000	0.000	0.000
72	A	112	VAL	0	0.013	-0.001	55.908	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	113	GLN	0	0.037	0.043	52.352	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	114	SER	0	0.029	-0.007	52.099	0.003	0.003	0.000	0.000	0.000	0.000
75	A	115	ASP	-1	-0.884	-0.934	51.576	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	116	THR	0	-0.066	-0.030	52.526	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	117	ILE	0	0.006	0.010	49.234	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.008	0.007	47.341	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	119	LEU	0	0.029	0.009	48.730	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	120	GLN	0	0.047	0.017	51.100	0.000	0.000	0.000	0.000	0.000	0.000
81	A	121	PHE	0	0.018	0.007	44.133	0.001	0.001	0.000	0.000	0.000	0.000
82	A	122	TYR	0	-0.007	-0.013	46.326	0.001	0.001	0.000	0.000	0.000	0.000
83	A	123	GLU	-1	-0.933	-0.979	48.489	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	124	GLU	-1	-0.891	-0.941	50.674	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	125	LEU	0	-0.046	-0.031	44.573	0.001	0.001	0.000	0.000	0.000	0.000
86	A	126	ILE	0	-0.024	-0.013	47.723	0.000	0.000	0.000	0.000	0.000	0.000
87	A	127	ALA	0	-0.032	-0.006	49.758	0.002	0.002	0.000	0.000	0.000	0.000
88	A	128	GLU	-1	-0.923	-0.963	48.454	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	129	GLY	0	-0.070	-0.034	49.244	0.002	0.002	0.000	0.000	0.000	0.000
90	A	130	PHE	0	-0.026	-0.018	42.174	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	131	GLU	-1	-0.913	-0.949	44.536	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	132	GLY	0	0.062	0.006	43.463	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	133	ALA	0	-0.068	-0.011	43.124	0.004	0.004	0.000	0.000	0.000	0.000
94	A	134	PHE	0	0.036	0.017	44.286	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	135	LEU	0	-0.031	-0.027	40.986	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	136	GLN	0	0.055	0.014	44.991	0.002	0.002	0.000	0.000	0.000	0.000
97	A	137	ALA	0	-0.012	0.000	43.038	0.000	0.000	0.000	0.000	0.000	0.000
98	A	138	ALA	0	0.023	0.009	43.643	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	139	ARG	1	0.921	0.954	45.700	0.112	0.112	0.000	0.000	0.000	0.000
100	A	140	ILE	0	0.030	0.025	41.429	0.005	0.005	0.000	0.000	0.000	0.000
101	A	141	PRO	0	-0.015	0.001	44.591	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	142	ILE	0	-0.024	-0.020	38.726	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	143	ILE	0	-0.012	0.010	41.757	0.004	0.004	0.000	0.000	0.000	0.000
104	A	144	LYS	1	0.900	0.962	37.168	0.189	0.189	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.017	-0.009	39.751	0.005	0.005	0.000	0.000	0.000	0.000
106	A	146	THR	0	-0.024	-0.032	38.938	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	147	SER	0	0.026	0.019	39.808	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	148	ASP	-1	-0.828	-0.931	41.795	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	149	THR	0	-0.025	0.003	43.448	0.003	0.003	0.000	0.000	0.000	0.000
110	A	150	LYS	1	0.894	0.945	46.630	0.073	0.073	0.000	0.000	0.000	0.000
111	A	151	ASN	0	0.011	0.009	44.561	0.006	0.006	0.000	0.000	0.000	0.000
112	A	152	GLY	0	0.025	0.026	43.674	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	153	PHE	0	-0.074	-0.038	38.955	0.001	0.001	0.000	0.000	0.000	0.000
114	A	154	GLY	0	-0.017	0.000	38.901	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	155	ALA	0	0.042	-0.001	40.689	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	156	SER	0	-0.084	-0.036	34.070	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	157	PHE	0	-0.033	-0.009	35.794	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	158	GLN	0	0.073	0.037	34.184	0.006	0.006	0.000	0.000	0.000	0.000
119	A	159	CYS	0	-0.146	-0.070	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.802	-0.884	35.349	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	161	ILE	0	-0.016	-0.018	37.249	0.003	0.003	0.000	0.000	0.000	0.000
122	A	162	GLY	0	0.027	0.015	39.395	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	163	PHE	0	0.004	-0.009	40.299	0.008	0.008	0.000	0.000	0.000	0.000
124	A	164	ASN	0	0.040	0.006	42.391	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	165	ASN	0	0.038	0.005	35.354	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	166	ARG	1	1.005	0.983	37.077	0.094	0.094	0.000	0.000	0.000	0.000
127	A	167	LEU	0	0.058	0.031	34.647	0.001	0.001	0.000	0.000	0.000	0.000
128	A	168	ALA	0	0.015	0.023	32.409	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	169	ILE	0	0.026	0.016	31.885	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	170	HIS	0	0.034	0.003	32.659	0.010	0.010	0.000	0.000	0.000	0.000
131	A	171	ASN	0	0.027	0.020	28.630	0.008	0.008	0.000	0.000	0.000	0.000
132	A	172	THR	0	-0.040	-0.025	27.976	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	173	LEU	0	0.001	0.004	28.122	0.002	0.002	0.000	0.000	0.000	0.000
134	A	174	LEU	0	0.009	0.029	25.794	0.010	0.010	0.000	0.000	0.000	0.000
135	A	175	LEU	0	0.000	-0.016	23.041	0.000	0.000	0.000	0.000	0.000	0.000
136	A	176	SER	0	0.012	-0.008	23.470	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	177	SER	0	-0.026	0.009	24.699	0.026	0.026	0.000	0.000	0.000	0.000
138	A	178	TYR	0	0.025	0.005	20.584	0.013	0.013	0.000	0.000	0.000	0.000
139	A	179	THR	0	-0.086	-0.053	19.902	0.002	0.002	0.000	0.000	0.000	0.000
140	A	180	LYS	1	0.920	0.957	20.314	0.084	0.084	0.000	0.000	0.000	0.000
141	A	181	LEU	0	-0.008	0.025	20.449	0.026	0.026	0.000	0.000	0.000	0.000
142	A	182	ASP	-1	-0.761	-0.862	14.341	0.236	0.236	0.000	0.000	0.000	0.000
143	A	183	ALA	0	0.020	0.008	15.291	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	184	ARG	1	0.721	0.826	9.880	-0.519	-0.519	0.000	0.000	0.000	0.000
145	A	185	LEU	0	0.002	0.021	13.064	-0.141	-0.141	0.000	0.000	0.000	0.000
146	A	186	LYS	1	0.913	0.945	15.465	0.117	0.117	0.000	0.000	0.000	0.000
147	A	187	PRO	0	-0.015	-0.028	12.351	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	188	MET	0	0.016	0.023	10.190	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	189	VAL	0	0.027	0.012	12.604	-0.160	-0.160	0.000	0.000	0.000	0.000
150	A	190	LEU	0	-0.045	-0.018	15.971	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	191	LEU	0	0.017	0.005	9.896	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	192	VAL	0	0.026	0.023	12.330	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	193	LYS	1	0.886	0.941	14.278	0.452	0.452	0.000	0.000	0.000	0.000
154	A	194	HIS	0	-0.047	-0.019	15.424	0.105	0.105	0.000	0.000	0.000	0.000
155	A	195	TRP	0	0.006	-0.005	13.240	0.038	0.038	0.000	0.000	0.000	0.000
156	A	196	ALA	0	0.036	0.011	15.448	0.035	0.035	0.000	0.000	0.000	0.000
157	A	197	LYS	1	0.883	0.930	17.905	0.529	0.529	0.000	0.000	0.000	0.000
158	A	198	ARG	1	0.924	0.979	17.887	0.645	0.645	0.000	0.000	0.000	0.000
159	A	199	LYS	1	0.886	0.966	14.857	1.180	1.180	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.005	0.008	19.258	0.034	0.034	0.000	0.000	0.000	0.000
161	A	201	ILE	0	-0.027	-0.015	16.991	0.043	0.043	0.000	0.000	0.000	0.000
162	A	202	ASN	0	0.039	0.009	21.298	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	203	SER	0	0.051	0.032	22.897	0.037	0.037	0.000	0.000	0.000	0.000
164	A	204	PRO	0	0.003	0.013	26.225	0.002	0.002	0.000	0.000	0.000	0.000
165	A	205	TYR	0	0.036	0.006	28.103	0.002	0.002	0.000	0.000	0.000	0.000
166	A	206	PHE	0	-0.010	0.003	29.045	0.014	0.014	0.000	0.000	0.000	0.000
167	A	207	GLY	0	0.008	0.011	28.697	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	208	THR	0	-0.109	-0.053	23.132	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	209	LEU	0	0.021	0.007	20.489	0.039	0.039	0.000	0.000	0.000	0.000
170	A	210	SER	0	0.057	0.035	23.469	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	211	SER	0	0.036	-0.009	21.892	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.023	-0.014	21.611	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	213	GLY	0	0.068	0.032	22.704	0.000	0.000	0.000	0.000	0.000	0.000
174	A	214	TYR	0	-0.015	-0.040	17.065	-0.062	-0.062	0.000	0.000	0.000	0.000
175	A	215	VAL	0	-0.021	-0.005	17.698	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	216	LEU	0	0.017	0.021	18.996	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	217	MET	0	0.003	0.016	16.538	0.010	0.010	0.000	0.000	0.000	0.000
178	A	218	VAL	0	-0.009	0.007	13.864	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	219	LEU	0	0.011	-0.002	15.608	0.020	0.020	0.000	0.000	0.000	0.000
180	A	220	TYR	0	-0.043	-0.045	17.645	0.025	0.025	0.000	0.000	0.000	0.000
181	A	221	TYR	0	-0.006	-0.008	8.305	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	222	LEU	0	-0.004	-0.023	12.442	0.056	0.056	0.000	0.000	0.000	0.000
183	A	223	ILE	0	-0.026	0.001	15.017	0.094	0.094	0.000	0.000	0.000	0.000
184	A	224	HIS	0	0.010	0.009	17.875	0.054	0.054	0.000	0.000	0.000	0.000
185	A	225	VAL	0	-0.065	-0.001	12.693	0.000	0.000	0.000	0.000	0.000	0.000
186	A	226	ILE	0	-0.061	-0.019	8.756	0.023	0.023	0.000	0.000	0.000	0.000
187	A	227	LYS	1	0.900	0.970	11.818	0.226	0.226	0.000	0.000	0.000	0.000
188	A	228	PRO	0	0.018	-0.009	11.864	0.074	0.074	0.000	0.000	0.000	0.000
189	A	229	PRO	0	0.056	0.043	13.781	0.021	0.021	0.000	0.000	0.000	0.000
190	A	230	VAL	0	-0.037	-0.011	12.592	0.080	0.080	0.000	0.000	0.000	0.000
191	A	231	PHE	0	0.011	-0.005	15.535	0.024	0.024	0.000	0.000	0.000	0.000
192	A	232	PRO	0	0.070	0.051	19.050	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	233	ASN	0	-0.005	-0.041	22.225	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	234	LEU	0	0.026	0.006	24.235	0.011	0.011	0.000	0.000	0.000	0.000
195	A	235	LEU	0	0.009	-0.001	27.052	0.010	0.010	0.000	0.000	0.000	0.000
196	A	236	LEU	0	-0.082	-0.033	26.375	0.007	0.007	0.000	0.000	0.000	0.000
197	A	237	SER	0	-0.022	0.003	28.746	0.014	0.014	0.000	0.000	0.000	0.000
198	A	238	PRO	0	-0.005	-0.020	29.993	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	239	LEU	0	0.020	0.010	32.293	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	240	LYS	1	0.792	0.920	32.202	0.098	0.098	0.000	0.000	0.000	0.000
201	A	241	GLN	0	0.002	-0.010	34.174	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	242	GLU	-1	-0.979	-0.985	37.180	-0.086	-0.086	0.000	0.000	0.000	0.000
203	A	243	LYS	1	0.962	0.981	37.770	0.081	0.081	0.000	0.000	0.000	0.000
204	A	244	ILE	0	-0.004	0.009	38.556	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	245	VAL	0	-0.049	-0.030	38.736	0.006	0.006	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.912	-0.957	39.646	-0.129	-0.129	0.000	0.000	0.000	0.000
207	A	247	GLY	0	-0.024	-0.007	41.204	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	248	PHE	0	0.016	0.005	36.422	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	249	ASP	-1	-0.753	-0.868	35.844	-0.097	-0.097	0.000	0.000	0.000	0.000
210	A	250	VAL	0	-0.031	-0.037	34.046	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	251	GLY	0	0.000	0.011	33.850	0.001	0.001	0.000	0.000	0.000	0.000
212	A	252	PHE	0	-0.076	-0.071	28.967	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	253	ASP	-1	-0.834	-0.922	29.758	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	254	ASP	-1	-0.913	-0.961	29.193	-0.051	-0.051	0.000	0.000	0.000	0.000
215	A	255	LYS	1	0.909	0.957	30.556	0.014	0.014	0.000	0.000	0.000	0.000
216	A	256	LEU	0	-0.022	-0.030	25.222	0.006	0.006	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.928	-0.959	26.559	0.042	0.042	0.000	0.000	0.000	0.000
218	A	258	ASP	-1	-0.909	-0.944	28.216	0.067	0.067	0.000	0.000	0.000	0.000
219	A	259	ILE	0	-0.117	-0.044	23.608	0.002	0.002	0.000	0.000	0.000	0.000
220	A	260	PRO	0	-0.043	-0.014	23.674	0.018	0.018	0.000	0.000	0.000	0.000
221	A	261	PRO	0	0.019	-0.005	20.085	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	262	SER	0	0.022	0.017	15.893	0.032	0.032	0.000	0.000	0.000	0.000
223	A	263	GLN	0	0.007	-0.001	17.055	0.093	0.093	0.000	0.000	0.000	0.000
224	A	264	ASN	0	-0.034	-0.035	10.956	0.275	0.275	0.000	0.000	0.000	0.000
225	A	265	TYR	0	0.060	0.015	11.085	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	266	SER	0	-0.033	-0.004	6.748	0.415	0.415	0.000	0.000	0.000	0.000
227	A	267	SER	0	0.000	-0.004	2.964	-0.372	0.145	0.048	-0.191	-0.374	-0.001
228	A	268	LEU	0	0.056	0.020	5.791	0.018	0.018	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.028	0.009	3.737	-0.721	-0.506	0.009	-0.068	-0.156	0.000
230	A	270	SER	0	-0.057	-0.017	3.159	-5.982	-2.876	0.554	-1.268	-2.393	0.005
231	A	271	LEU	0	0.019	0.002	4.136	-2.763	-2.545	0.021	0.081	-0.320	0.001
232	A	272	LEU	0	0.014	0.010	6.120	-0.466	-0.466	0.000	0.000	0.000	0.000
233	A	273	HIS	0	0.041	0.031	1.971	-17.263	-20.139	12.381	-4.031	-5.474	-0.041
234	A	274	GLY	0	0.003	0.004	4.234	0.484	0.651	-0.001	-0.045	-0.120	0.000
235	A	275	PHE	0	0.011	0.000	6.465	0.522	0.522	0.000	0.000	0.000	0.000
236	A	276	PHE	0	-0.019	-0.025	6.896	0.393	0.393	0.000	0.000	0.000	0.000
237	A	277	ALA	0	0.022	0.004	7.168	0.463	0.463	0.000	0.000	0.000	0.000
238	A	278	PHE	0	0.024	0.007	9.019	0.481	0.481	0.000	0.000	0.000	0.000
239	A	279	TYR	0	-0.002	-0.030	11.691	0.274	0.274	0.000	0.000	0.000	0.000
240	A	280	ALA	0	-0.067	-0.011	11.589	0.180	0.180	0.000	0.000	0.000	0.000
241	A	281	TYR	0	-0.084	-0.054	9.972	0.266	0.266	0.000	0.000	0.000	0.000
242	A	282	ALA	0	-0.005	0.012	13.592	0.148	0.148	0.000	0.000	0.000	0.000
243	A	283	PHE	0	-0.024	-0.006	15.228	0.131	0.131	0.000	0.000	0.000	0.000
244	A	284	GLU	-1	-0.810	-0.916	17.529	-0.602	-0.602	0.000	0.000	0.000	0.000
245	A	285	PRO	0	-0.012	-0.016	20.200	0.047	0.047	0.000	0.000	0.000	0.000
246	A	286	ARG	1	0.915	0.946	22.938	0.556	0.556	0.000	0.000	0.000	0.000
247	A	287	GLU	-1	-0.883	-0.940	25.160	-0.326	-0.326	0.000	0.000	0.000	0.000
248	A	288	LYS	1	0.868	0.943	21.462	0.453	0.453	0.000	0.000	0.000	0.000
249	A	289	VAL	0	-0.008	-0.006	24.689	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	290	VAL	0	-0.025	-0.001	20.335	0.000	0.000	0.000	0.000	0.000	0.000
251	A	291	THR	0	-0.016	-0.019	22.925	0.033	0.033	0.000	0.000	0.000	0.000
252	A	292	PHE	0	0.039	0.007	21.177	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	293	ARG	1	0.864	0.923	25.338	0.201	0.201	0.000	0.000	0.000	0.000
254	A	294	ARG	1	0.888	0.958	25.836	0.204	0.204	0.000	0.000	0.000	0.000
255	A	295	PRO	0	0.043	0.015	25.077	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	296	ASP	-1	-0.869	-0.942	22.763	-0.193	-0.193	0.000	0.000	0.000	0.000
257	A	297	GLY	0	-0.020	0.001	21.789	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	298	TYR	0	-0.025	0.005	22.469	-0.071	-0.071	0.000	0.000	0.000	0.000
259	A	299	LEU	0	0.054	0.024	24.535	0.027	0.027	0.000	0.000	0.000	0.000
260	A	300	THR	0	0.020	0.009	26.075	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	301	LYS	1	0.875	0.942	26.752	0.418	0.418	0.000	0.000	0.000	0.000
262	A	302	GLN	0	0.011	0.001	30.429	0.022	0.022	0.000	0.000	0.000	0.000
263	A	303	GLU	-1	-0.917	-0.945	31.670	-0.183	-0.183	0.000	0.000	0.000	0.000
264	A	304	LYS	1	0.815	0.934	30.706	0.239	0.239	0.000	0.000	0.000	0.000
265	A	305	GLY	0	0.053	0.028	32.971	0.009	0.009	0.000	0.000	0.000	0.000
266	A	306	TRP	0	-0.086	-0.055	28.799	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	307	THR	0	-0.035	-0.026	32.233	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	308	SER	0	-0.005	0.001	33.543	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	309	ALA	0	0.009	0.023	34.885	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	310	THR	0	-0.015	-0.030	36.378	0.012	0.012	0.000	0.000	0.000	0.000
271	A	311	GLU	-1	-0.931	-0.949	38.215	-0.196	-0.196	0.000	0.000	0.000	0.000
272	A	312	HIS	0	-0.040	-0.011	37.944	0.010	0.010	0.000	0.000	0.000	0.000
273	A	313	THR	0	0.039	0.019	42.483	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	314	GLY	0	-0.008	0.005	44.070	0.000	0.000	0.000	0.000	0.000	0.000
275	A	315	SER	0	-0.001	-0.019	44.668	0.003	0.003	0.000	0.000	0.000	0.000
276	A	316	ALA	0	-0.082	-0.031	47.178	0.006	0.006	0.000	0.000	0.000	0.000
277	A	317	ASP	-1	-0.931	-0.955	48.106	-0.128	-0.128	0.000	0.000	0.000	0.000
278	A	318	GLN	0	0.018	0.010	43.725	0.005	0.005	0.000	0.000	0.000	0.000
279	A	319	ILE	0	0.025	-0.001	41.882	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	320	ILE	0	-0.051	-0.021	37.903	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	321	LYN	0	0.074	0.048	35.160	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	322	ASP	-1	-0.862	-0.930	34.638	-0.250	-0.250	0.000	0.000	0.000	0.000
283	A	323	ARG	1	0.880	0.923	31.108	0.320	0.320	0.000	0.000	0.000	0.000
284	A	324	TYR	0	0.080	0.036	29.623	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	325	ILE	0	-0.063	-0.037	25.956	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	326	LEU	0	-0.002	-0.005	21.141	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	327	ALA	0	0.007	0.014	24.842	0.027	0.027	0.000	0.000	0.000	0.000
288	A	328	ILE	0	-0.020	-0.025	21.741	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	329	GLU	-1	-0.817	-0.905	25.119	-0.228	-0.228	0.000	0.000	0.000	0.000
290	A	330	ASP	-1	-0.790	-0.893	26.876	-0.269	-0.269	0.000	0.000	0.000	0.000
291	A	331	PRO	0	-0.019	0.001	26.257	0.015	0.015	0.000	0.000	0.000	0.000
292	A	332	PHE	0	0.010	0.024	28.557	0.020	0.020	0.000	0.000	0.000	0.000
293	A	333	GLU	-1	-0.918	-0.948	31.938	-0.192	-0.192	0.000	0.000	0.000	0.000
294	A	334	ILE	0	-0.029	-0.024	31.631	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	335	SER	0	0.026	0.001	32.920	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	336	HIS	0	0.033	0.028	30.781	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	337	ASN	0	0.055	0.038	27.921	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	338	VAL	0	0.000	-0.002	25.661	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	339	GLY	0	-0.040	-0.031	25.907	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	340	ARG	1	0.885	0.939	26.522	0.262	0.262	0.000	0.000	0.000	0.000
301	A	341	THR	0	-0.080	-0.032	28.079	0.016	0.016	0.000	0.000	0.000	0.000
302	A	342	VAL	0	-0.025	0.011	24.046	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	343	SER	0	0.031	0.012	27.127	0.018	0.018	0.000	0.000	0.000	0.000
304	A	344	SER	0	0.037	0.001	26.731	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	345	SER	0	0.018	0.011	26.258	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	346	GLY	0	0.032	0.017	25.229	-0.037	-0.037	0.000	0.000	0.000	0.000
307	A	347	LEU	0	-0.005	-0.011	21.091	-0.053	-0.053	0.000	0.000	0.000	0.000
308	A	348	TYR	0	-0.036	-0.014	21.213	-0.081	-0.081	0.000	0.000	0.000	0.000
309	A	349	ARG	1	0.993	0.997	20.748	0.502	0.502	0.000	0.000	0.000	0.000
310	A	350	ILE	0	0.024	0.021	17.976	-0.078	-0.078	0.000	0.000	0.000	0.000
311	A	351	ARG	1	0.928	0.962	16.843	0.792	0.792	0.000	0.000	0.000	0.000
312	A	352	GLY	0	0.013	0.012	15.968	-0.145	-0.145	0.000	0.000	0.000	0.000
313	A	353	GLU	-1	-0.838	-0.929	15.377	-1.240	-1.240	0.000	0.000	0.000	0.000
314	A	354	PHE	0	-0.026	-0.001	11.724	-0.227	-0.227	0.000	0.000	0.000	0.000
315	A	355	MET	0	-0.043	-0.016	11.123	-0.382	-0.382	0.000	0.000	0.000	0.000
316	A	356	ALA	0	-0.018	-0.005	11.562	-0.270	-0.270	0.000	0.000	0.000	0.000
317	A	357	ALA	0	0.036	0.023	9.182	-0.165	-0.165	0.000	0.000	0.000	0.000
318	A	358	SER	0	-0.012	-0.036	6.936	-0.891	-0.891	0.000	0.000	0.000	0.000
319	A	359	ARG	1	0.898	0.946	7.108	0.627	0.627	0.000	0.000	0.000	0.000
320	A	360	LEU	0	0.004	0.021	8.647	0.015	0.015	0.000	0.000	0.000	0.000
321	A	361	LEU	0	-0.014	-0.010	3.427	-0.129	0.233	0.002	-0.072	-0.291	0.000
322	A	362	ASN	0	-0.075	-0.044	4.903	-1.091	-0.968	-0.001	-0.003	-0.119	0.000
323	A	363	SER	0	-0.024	0.015	6.378	1.141	1.141	0.000	0.000	0.000	0.000
324	A	364	ARG	1	0.964	0.965	7.047	-0.043	-0.043	0.000	0.000	0.000	0.000
325	A	365	SER	0	-0.038	-0.054	11.075	0.245	0.245	0.000	0.000	0.000	0.000
326	A	366	TYR	0	-0.045	0.043	6.521	-0.207	-0.207	0.000	0.000	0.000	0.000
327	A	367	PRO	0	0.039	0.001	11.119	0.026	0.026	0.000	0.000	0.000	0.000
328	A	368	ILE	0	0.014	0.007	6.552	-0.064	-0.064	0.000	0.000	0.000	0.000
329	A	369	PRO	0	0.069	0.051	10.415	0.061	0.061	0.000	0.000	0.000	0.000
330	A	370	TYR	0	0.063	0.047	4.934	0.111	0.111	0.000	0.000	0.000	0.000
331	A	371	ASP	-1	-0.854	-0.931	9.953	-0.860	-0.860	0.000	0.000	0.000	0.000
332	A	372	SER	0	-0.030	-0.056	12.645	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	373	LEU	0	-0.055	-0.024	8.569	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	374	PHE	0	-0.065	-0.053	11.374	0.022	0.022	0.000	0.000	0.000	0.000
335	A	375	GLU	-1	-0.931	-0.947	15.233	-0.670	-0.670	0.000	0.000	0.000	0.000
336	A	376	GLU	-1	-0.955	-0.995	18.023	-0.528	-0.528	0.000	0.000	0.000	0.000
337	A	377	ALA	0	0.002	0.014	19.769	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	378	PRO	0	-0.035	-0.012	21.561	0.048	0.048	0.000	0.000	0.000	0.000
339	A	379	ILE	0	0.044	0.005	24.952	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	380	PRO	0	-0.064	-0.021	25.265	0.018	0.018	0.000	0.000	0.000	0.000
341	A	381	PRO	0	0.017	0.013	28.023	0.020	0.020	0.000	0.000	0.000	0.000

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