FMO DATABASE

FMODB ID: K2983

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5391860.269964
FMO2-HF: Nuclear repulsion	5257259.018854
FMO2-HF: Total energy	-134601.25111
FMO2-MP2: Total energy	-134997.688406

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.
-37.214	-31.816	15.6	-7.771	-13.228	-0.023

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 : 0.067 / q_NPA : 0.007

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	-0.878	-0.948	3.804	-1.535	0.274	-0.018	-0.749	-1.043	0.002
4	A	44	PHE	0	0.057	0.043	3.137	-2.051	-0.768	0.124	-0.342	-1.065	0.001
5	A	45	THR	0	-0.021	-0.017	2.923	0.345	1.166	0.038	-0.305	-0.554	0.001
6	A	46	LYS	1	0.803	0.886	5.425	-0.222	-0.222	0.000	0.000	0.000	0.000
7	A	47	PHE	0	0.059	0.035	7.971	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	48	CYS	0	-0.034	-0.012	7.313	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	49	TYR	0	0.004	-0.019	8.538	0.100	0.100	0.000	0.000	0.000	0.000
10	A	50	GLU	-1	-0.807	-0.882	11.747	0.165	0.165	0.000	0.000	0.000	0.000
11	A	51	VAL	0	0.061	0.039	13.196	0.008	0.008	0.000	0.000	0.000	0.000
12	A	52	TYR	0	-0.011	-0.004	13.829	0.025	0.025	0.000	0.000	0.000	0.000
13	A	53	ASN	0	-0.038	-0.041	15.447	0.039	0.039	0.000	0.000	0.000	0.000
14	A	54	GLU	-1	-0.893	-0.931	17.692	-0.221	-0.221	0.000	0.000	0.000	0.000
15	A	55	ILE	0	-0.016	-0.010	16.485	0.014	0.014	0.000	0.000	0.000	0.000
16	A	56	LYS	1	0.858	0.954	18.680	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	57	ILE	0	-0.026	0.001	20.931	0.010	0.010	0.000	0.000	0.000	0.000
18	A	58	SER	0	-0.001	0.000	24.277	0.025	0.025	0.000	0.000	0.000	0.000
19	A	59	ASP	-1	-0.773	-0.897	26.335	0.020	0.020	0.000	0.000	0.000	0.000
20	A	60	LYS	1	0.846	0.906	28.483	0.039	0.039	0.000	0.000	0.000	0.000
21	A	61	GLU	-1	-0.750	-0.872	28.292	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	62	PHE	0	-0.029	-0.016	28.342	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	63	LYS	1	0.840	0.899	30.431	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	64	GLU	-1	-0.788	-0.871	33.646	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	65	LYS	1	0.858	0.917	30.504	0.108	0.108	0.000	0.000	0.000	0.000
26	A	66	ARG	1	0.791	0.862	32.280	0.029	0.029	0.000	0.000	0.000	0.000
27	A	67	ALA	0	0.026	0.019	35.772	0.002	0.002	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.035	0.016	37.940	0.001	0.001	0.000	0.000	0.000	0.000
29	A	69	LEU	0	-0.029	-0.016	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	70	ASP	-1	-0.856	-0.930	39.355	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	71	THR	0	-0.044	-0.019	42.023	0.002	0.002	0.000	0.000	0.000	0.000
32	A	72	LEU	0	0.026	0.006	40.282	0.000	0.000	0.000	0.000	0.000	0.000
33	A	73	ARG	1	0.894	0.946	38.296	0.028	0.028	0.000	0.000	0.000	0.000
34	A	74	LEU	0	-0.064	-0.030	44.739	0.003	0.003	0.000	0.000	0.000	0.000
35	A	75	CYS	0	-0.037	-0.008	47.508	0.001	0.001	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.012	0.005	45.481	0.000	0.000	0.000	0.000	0.000	0.000
37	A	77	LYS	1	0.951	0.979	48.640	0.017	0.017	0.000	0.000	0.000	0.000
38	A	78	ARG	1	0.716	0.816	50.347	0.035	0.035	0.000	0.000	0.000	0.000
39	A	79	ILE	0	-0.031	0.003	50.677	0.001	0.001	0.000	0.000	0.000	0.000
40	A	80	SER	0	-0.057	-0.049	51.058	0.001	0.001	0.000	0.000	0.000	0.000
41	A	81	PRO	0	-0.005	-0.007	50.850	0.000	0.000	0.000	0.000	0.000	0.000
42	A	82	ASP	-1	-0.933	-0.963	50.639	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	83	ALA	0	-0.083	-0.015	47.995	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	84	GLU	-1	-0.897	-0.952	41.697	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	85	LEU	0	-0.027	-0.014	40.645	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	86	VAL	0	-0.025	-0.025	36.550	0.005	0.005	0.000	0.000	0.000	0.000
47	A	87	ALA	0	0.027	0.015	33.820	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	88	PHE	0	-0.032	-0.031	32.076	0.005	0.005	0.000	0.000	0.000	0.000
49	A	89	GLY	0	0.099	0.061	29.216	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	90	SER	0	-0.030	-0.042	25.236	0.001	0.001	0.000	0.000	0.000	0.000
51	A	91	LEU	0	0.006	-0.001	25.994	0.012	0.012	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.772	-0.843	28.194	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	93	SER	0	-0.027	-0.008	24.778	0.006	0.006	0.000	0.000	0.000	0.000
54	A	94	GLY	0	0.023	0.021	23.839	0.013	0.013	0.000	0.000	0.000	0.000
55	A	95	LEU	0	-0.035	-0.009	19.628	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.012	-0.008	22.244	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	97	LEU	0	-0.023	-0.018	19.520	0.009	0.009	0.000	0.000	0.000	0.000
58	A	98	LYS	1	0.888	0.937	23.143	0.146	0.146	0.000	0.000	0.000	0.000
59	A	99	ASN	0	-0.054	-0.025	25.458	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	100	SER	0	-0.032	-0.008	26.804	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	101	ASP	-1	-0.857	-0.936	28.691	-0.164	-0.164	0.000	0.000	0.000	0.000
62	A	102	MET	0	-0.066	-0.046	31.322	0.000	0.000	0.000	0.000	0.000	0.000
63	A	103	ASP	-1	-0.889	-0.934	31.929	-0.160	-0.160	0.000	0.000	0.000	0.000
64	A	104	LEU	0	-0.024	-0.014	34.431	0.011	0.011	0.000	0.000	0.000	0.000
65	A	105	CYS	0	-0.079	-0.025	37.443	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	106	VAL	0	0.067	0.050	39.806	0.007	0.007	0.000	0.000	0.000	0.000
67	A	107	LEU	0	-0.043	-0.027	41.078	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	108	MET	0	0.019	0.012	44.477	0.003	0.003	0.000	0.000	0.000	0.000
69	A	109	ASP	-1	-0.825	-0.871	47.928	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	110	SER	0	0.036	0.018	49.952	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	111	ARG	1	0.775	0.833	52.701	0.035	0.035	0.000	0.000	0.000	0.000
72	A	112	VAL	0	-0.006	-0.012	56.066	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	113	GLN	0	0.035	0.037	52.618	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	114	SER	0	0.005	-0.008	53.303	0.001	0.001	0.000	0.000	0.000	0.000
75	A	115	ASP	-1	-0.884	-0.936	52.118	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	116	THR	0	-0.044	-0.026	53.081	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	117	ILE	0	0.007	0.010	49.664	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.008	0.003	47.916	0.000	0.000	0.000	0.000	0.000	0.000
79	A	119	LEU	0	0.020	0.006	49.347	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	120	GLN	0	0.060	0.031	51.698	0.000	0.000	0.000	0.000	0.000	0.000
81	A	121	PHE	0	0.020	0.004	44.462	0.001	0.001	0.000	0.000	0.000	0.000
82	A	122	TYR	0	-0.020	-0.022	47.100	0.001	0.001	0.000	0.000	0.000	0.000
83	A	123	GLU	-1	-0.922	-0.975	49.297	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	124	GLU	-1	-0.870	-0.918	51.191	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	125	LEU	0	-0.050	-0.036	45.206	0.001	0.001	0.000	0.000	0.000	0.000
86	A	126	ILE	0	-0.022	-0.012	48.394	0.000	0.000	0.000	0.000	0.000	0.000
87	A	127	ALA	0	-0.030	-0.004	50.589	0.001	0.001	0.000	0.000	0.000	0.000
88	A	128	GLU	-1	-0.838	-0.864	48.633	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	129	GLY	0	-0.051	-0.029	49.802	0.002	0.002	0.000	0.000	0.000	0.000
90	A	130	PHE	0	-0.020	-0.011	42.859	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	131	GLU	-1	-0.871	-0.910	45.341	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	132	GLY	0	0.070	0.013	44.331	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	133	ALA	0	-0.068	-0.005	43.745	0.002	0.002	0.000	0.000	0.000	0.000
94	A	134	PHE	0	0.045	0.022	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	135	LEU	0	-0.025	-0.023	41.514	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	136	GLN	0	0.031	0.005	45.577	0.003	0.003	0.000	0.000	0.000	0.000
97	A	137	ALA	0	0.002	0.005	43.565	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	138	ALA	0	0.022	0.006	44.088	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	139	ARG	1	0.929	0.959	46.196	0.089	0.089	0.000	0.000	0.000	0.000
100	A	140	ILE	0	0.021	0.023	41.949	0.005	0.005	0.000	0.000	0.000	0.000
101	A	141	PRO	0	-0.013	0.003	45.136	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	142	ILE	0	-0.030	-0.023	39.245	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	143	ILE	0	-0.003	0.012	42.357	0.002	0.002	0.000	0.000	0.000	0.000
104	A	144	LYS	1	0.811	0.885	36.955	0.144	0.144	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.012	-0.007	40.669	0.003	0.003	0.000	0.000	0.000	0.000
106	A	146	THR	0	-0.028	-0.033	39.827	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	147	SER	0	-0.047	-0.037	40.672	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	148	ASP	-1	-0.820	-0.929	42.631	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	149	THR	0	-0.043	-0.010	44.216	0.002	0.002	0.000	0.000	0.000	0.000
110	A	150	LYS	1	0.893	0.949	47.404	0.048	0.048	0.000	0.000	0.000	0.000
111	A	151	ASN	0	0.014	0.022	45.068	0.006	0.006	0.000	0.000	0.000	0.000
112	A	152	GLY	0	0.023	0.021	44.034	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	153	PHE	0	-0.061	-0.039	39.438	0.003	0.003	0.000	0.000	0.000	0.000
114	A	154	GLY	0	-0.014	0.002	39.505	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	155	ALA	0	0.052	0.004	41.562	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	156	SER	0	-0.065	-0.031	35.436	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	157	PHE	0	-0.051	-0.017	36.675	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	158	GLN	0	0.086	0.048	35.091	0.000	0.000	0.000	0.000	0.000	0.000
119	A	159	CYS	0	-0.095	-0.050	36.240	0.004	0.004	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.793	-0.854	35.976	-0.143	-0.143	0.000	0.000	0.000	0.000
121	A	161	ILE	0	-0.010	-0.009	37.981	0.005	0.005	0.000	0.000	0.000	0.000
122	A	162	GLY	0	0.045	0.029	39.961	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	163	PHE	0	0.009	-0.005	40.870	0.007	0.007	0.000	0.000	0.000	0.000
124	A	164	ASN	0	0.047	0.011	42.777	0.000	0.000	0.000	0.000	0.000	0.000
125	A	165	ASN	0	0.047	0.015	35.700	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	166	ARG	1	0.939	0.954	37.474	0.059	0.059	0.000	0.000	0.000	0.000
127	A	167	LEU	0	0.061	0.033	34.823	0.004	0.004	0.000	0.000	0.000	0.000
128	A	168	ALA	0	0.017	0.023	32.762	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	169	ILE	0	0.025	0.015	32.212	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	170	HIS	0	0.061	0.020	32.740	0.016	0.016	0.000	0.000	0.000	0.000
131	A	171	ASN	0	0.027	0.012	28.895	0.013	0.013	0.000	0.000	0.000	0.000
132	A	172	THR	0	-0.031	-0.017	28.015	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	173	LEU	0	0.009	0.019	28.072	0.010	0.010	0.000	0.000	0.000	0.000
134	A	174	LEU	0	0.022	0.038	25.453	0.016	0.016	0.000	0.000	0.000	0.000
135	A	175	LEU	0	-0.002	-0.013	23.206	0.010	0.010	0.000	0.000	0.000	0.000
136	A	176	SER	0	-0.024	-0.030	23.429	0.015	0.015	0.000	0.000	0.000	0.000
137	A	177	SER	0	-0.037	-0.007	24.676	0.027	0.027	0.000	0.000	0.000	0.000
138	A	178	TYR	0	0.020	-0.012	20.610	0.013	0.013	0.000	0.000	0.000	0.000
139	A	179	THR	0	-0.090	-0.062	19.872	0.023	0.023	0.000	0.000	0.000	0.000
140	A	180	LYS	1	0.913	0.957	20.301	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	181	LEU	0	-0.010	0.024	20.705	0.029	0.029	0.000	0.000	0.000	0.000
142	A	182	ASP	-1	-0.756	-0.853	14.501	0.557	0.557	0.000	0.000	0.000	0.000
143	A	183	ALA	0	0.024	0.012	15.344	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	184	ARG	1	0.695	0.800	9.986	-0.971	-0.971	0.000	0.000	0.000	0.000
145	A	185	LEU	0	0.003	0.019	13.029	-0.105	-0.105	0.000	0.000	0.000	0.000
146	A	186	LYS	1	0.924	0.954	15.426	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	187	PRO	0	-0.023	-0.023	12.293	-0.075	-0.075	0.000	0.000	0.000	0.000
148	A	188	MET	0	0.020	0.023	10.148	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	189	VAL	0	0.030	0.013	12.920	-0.163	-0.163	0.000	0.000	0.000	0.000
150	A	190	LEU	0	-0.042	-0.016	16.495	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	191	LEU	0	0.003	-0.001	10.893	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	192	VAL	0	0.028	0.023	12.774	-0.099	-0.099	0.000	0.000	0.000	0.000
153	A	193	LYS	1	0.884	0.944	14.892	0.278	0.278	0.000	0.000	0.000	0.000
154	A	194	HIS	0	-0.039	-0.017	15.930	0.055	0.055	0.000	0.000	0.000	0.000
155	A	195	TRP	0	0.001	-0.004	13.927	0.027	0.027	0.000	0.000	0.000	0.000
156	A	196	ALA	0	0.031	0.010	16.065	0.010	0.010	0.000	0.000	0.000	0.000
157	A	197	LYS	1	0.895	0.934	18.475	0.388	0.388	0.000	0.000	0.000	0.000
158	A	198	ARG	1	0.918	0.969	18.485	0.529	0.529	0.000	0.000	0.000	0.000
159	A	199	LYS	1	0.836	0.931	15.652	1.020	1.020	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.023	0.001	19.781	0.020	0.020	0.000	0.000	0.000	0.000
161	A	201	ILE	0	-0.021	0.002	17.387	0.038	0.038	0.000	0.000	0.000	0.000
162	A	202	ASN	0	0.058	0.030	21.741	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	203	SER	0	0.040	0.023	23.439	0.038	0.038	0.000	0.000	0.000	0.000
164	A	204	PRO	0	-0.006	0.007	26.858	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	205	TYR	0	0.045	0.011	28.595	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	206	PHE	0	-0.016	-0.002	29.564	0.010	0.010	0.000	0.000	0.000	0.000
167	A	207	GLY	0	0.014	0.015	29.118	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	208	THR	0	-0.091	-0.049	23.657	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	209	LEU	0	0.026	0.016	20.854	0.034	0.034	0.000	0.000	0.000	0.000
170	A	210	SER	0	0.043	0.026	23.979	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	211	SER	0	0.024	-0.020	22.453	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.046	-0.041	22.148	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	213	GLY	0	0.076	0.036	23.158	0.004	0.004	0.000	0.000	0.000	0.000
174	A	214	TYR	0	-0.004	-0.034	17.500	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	215	VAL	0	-0.026	-0.011	18.164	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	216	LEU	0	0.015	0.024	19.177	0.010	0.010	0.000	0.000	0.000	0.000
177	A	217	MET	0	-0.008	0.011	16.875	0.010	0.010	0.000	0.000	0.000	0.000
178	A	218	VAL	0	-0.002	0.000	14.024	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	219	LEU	0	-0.007	-0.003	15.245	0.036	0.036	0.000	0.000	0.000	0.000
180	A	220	TYR	0	-0.018	-0.022	17.164	0.020	0.020	0.000	0.000	0.000	0.000
181	A	221	TYR	0	-0.009	-0.009	7.730	-0.112	-0.112	0.000	0.000	0.000	0.000
182	A	222	LEU	0	-0.003	-0.021	11.878	0.058	0.058	0.000	0.000	0.000	0.000
183	A	223	ILE	0	-0.021	0.004	14.359	0.091	0.091	0.000	0.000	0.000	0.000
184	A	224	HIS	0	0.046	0.027	17.234	0.045	0.045	0.000	0.000	0.000	0.000
185	A	225	VAL	0	-0.042	0.008	12.230	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	226	ILE	0	-0.056	-0.004	8.164	0.012	0.012	0.000	0.000	0.000	0.000
187	A	227	LYS	1	0.806	0.913	11.141	0.168	0.168	0.000	0.000	0.000	0.000
188	A	228	PRO	0	0.035	-0.006	11.166	0.083	0.083	0.000	0.000	0.000	0.000
189	A	229	PRO	0	0.039	0.024	13.023	0.062	0.062	0.000	0.000	0.000	0.000
190	A	230	VAL	0	-0.043	-0.009	11.996	0.084	0.084	0.000	0.000	0.000	0.000
191	A	231	PHE	0	0.017	0.004	14.878	0.017	0.017	0.000	0.000	0.000	0.000
192	A	232	PRO	0	0.078	0.060	18.316	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	233	ASN	0	0.002	-0.028	21.487	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	234	LEU	0	0.022	0.003	23.536	0.004	0.004	0.000	0.000	0.000	0.000
195	A	235	LEU	0	0.003	0.001	26.350	0.004	0.004	0.000	0.000	0.000	0.000
196	A	236	LEU	0	-0.087	-0.036	25.717	0.001	0.001	0.000	0.000	0.000	0.000
197	A	237	SER	0	-0.061	-0.037	28.079	0.010	0.010	0.000	0.000	0.000	0.000
198	A	238	PRO	0	-0.002	-0.020	29.266	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	239	LEU	0	0.013	0.012	31.855	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	240	LYS	1	0.795	0.931	31.447	0.042	0.042	0.000	0.000	0.000	0.000
201	A	241	GLN	0	0.002	-0.008	33.461	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	242	GLU	-1	-0.992	-0.999	36.501	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	243	LYS	1	0.932	0.966	37.090	0.038	0.038	0.000	0.000	0.000	0.000
204	A	244	ILE	0	-0.007	0.004	37.938	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	245	VAL	0	-0.046	-0.025	38.465	0.005	0.005	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.874	-0.951	39.411	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	247	GLY	0	-0.012	0.001	41.042	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	248	PHE	0	0.017	0.009	36.050	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	249	ASP	-1	-0.746	-0.863	34.470	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	250	VAL	0	-0.020	-0.031	33.548	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	251	GLY	0	-0.010	0.010	33.297	0.005	0.005	0.000	0.000	0.000	0.000
212	A	252	PHE	0	-0.049	-0.063	28.851	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	253	ASP	-1	-0.812	-0.887	29.120	0.059	0.059	0.000	0.000	0.000	0.000
214	A	254	ASP	-1	-0.897	-0.957	28.984	0.025	0.025	0.000	0.000	0.000	0.000
215	A	255	LYS	1	0.832	0.908	30.561	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	256	LEU	0	-0.002	-0.021	25.364	0.008	0.008	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.871	-0.918	26.591	0.113	0.113	0.000	0.000	0.000	0.000
218	A	258	ASP	-1	-0.907	-0.943	28.265	0.128	0.128	0.000	0.000	0.000	0.000
219	A	259	ILE	0	-0.103	-0.040	23.696	0.003	0.003	0.000	0.000	0.000	0.000
220	A	260	PRO	0	-0.035	-0.009	23.695	0.021	0.021	0.000	0.000	0.000	0.000
221	A	261	PRO	0	0.017	-0.005	20.167	0.003	0.003	0.000	0.000	0.000	0.000
222	A	262	SER	0	0.004	-0.009	16.021	0.031	0.031	0.000	0.000	0.000	0.000
223	A	263	GLN	0	0.020	0.007	16.793	0.110	0.110	0.000	0.000	0.000	0.000
224	A	264	ASN	0	-0.013	0.001	9.882	0.338	0.338	0.000	0.000	0.000	0.000
225	A	265	TYR	0	0.057	0.016	11.040	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	266	SER	0	-0.019	0.005	6.384	0.048	0.048	0.000	0.000	0.000	0.000
227	A	267	SER	0	-0.009	-0.016	3.168	-0.280	0.212	0.030	-0.176	-0.346	-0.001
228	A	268	LEU	0	0.057	0.022	5.842	0.216	0.216	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.029	0.007	3.671	-0.689	-0.510	0.003	-0.037	-0.145	0.000
230	A	270	SER	0	-0.053	-0.025	2.474	-10.210	-6.587	2.885	-2.523	-3.986	0.021
231	A	271	LEU	0	0.001	0.001	3.675	-3.376	-3.670	0.047	0.737	-0.490	0.003
232	A	272	LEU	0	-0.005	0.004	6.899	-0.699	-0.699	0.000	0.000	0.000	0.000
233	A	273	HIS	0	0.045	0.036	1.920	-19.820	-22.910	12.495	-4.329	-5.076	-0.050
234	A	274	GLY	0	0.012	0.008	4.629	0.021	0.109	-0.001	-0.012	-0.075	0.000
235	A	275	PHE	0	0.009	-0.004	6.089	0.453	0.453	0.000	0.000	0.000	0.000
236	A	276	PHE	0	-0.014	-0.027	7.267	0.287	0.287	0.000	0.000	0.000	0.000
237	A	277	ALA	0	0.021	0.007	7.084	0.409	0.409	0.000	0.000	0.000	0.000
238	A	278	PHE	0	0.028	0.006	9.058	0.443	0.443	0.000	0.000	0.000	0.000
239	A	279	TYR	0	0.005	-0.021	11.491	0.235	0.235	0.000	0.000	0.000	0.000
240	A	280	ALA	0	-0.054	0.000	11.620	0.158	0.158	0.000	0.000	0.000	0.000
241	A	281	TYR	0	-0.066	-0.050	10.077	0.273	0.273	0.000	0.000	0.000	0.000
242	A	282	ALA	0	0.002	0.016	13.378	0.148	0.148	0.000	0.000	0.000	0.000
243	A	283	PHE	0	-0.001	0.009	15.095	0.131	0.131	0.000	0.000	0.000	0.000
244	A	284	GLU	-1	-0.773	-0.876	17.337	-0.602	-0.602	0.000	0.000	0.000	0.000
245	A	285	PRO	0	-0.007	-0.013	20.324	0.045	0.045	0.000	0.000	0.000	0.000
246	A	286	ARG	1	0.893	0.934	22.936	0.564	0.564	0.000	0.000	0.000	0.000
247	A	287	GLU	-1	-0.877	-0.940	24.980	-0.304	-0.304	0.000	0.000	0.000	0.000
248	A	288	LYS	1	0.847	0.938	21.657	0.404	0.404	0.000	0.000	0.000	0.000
249	A	289	VAL	0	0.001	-0.003	24.401	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	290	VAL	0	-0.033	-0.006	19.907	0.002	0.002	0.000	0.000	0.000	0.000
251	A	291	THR	0	-0.009	-0.025	22.516	0.030	0.030	0.000	0.000	0.000	0.000
252	A	292	PHE	0	0.037	0.003	20.774	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	293	ARG	1	0.835	0.908	24.762	0.133	0.133	0.000	0.000	0.000	0.000
254	A	294	ARG	1	0.853	0.936	25.216	0.160	0.160	0.000	0.000	0.000	0.000
255	A	295	PRO	0	0.057	0.017	24.465	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	296	ASP	-1	-0.859	-0.937	22.169	-0.145	-0.145	0.000	0.000	0.000	0.000
257	A	297	GLY	0	-0.019	-0.002	21.231	-0.032	-0.032	0.000	0.000	0.000	0.000
258	A	298	TYR	0	-0.028	-0.015	21.975	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	299	LEU	0	0.039	0.021	24.053	0.023	0.023	0.000	0.000	0.000	0.000
260	A	300	THR	0	0.001	0.005	25.695	-0.032	-0.032	0.000	0.000	0.000	0.000
261	A	301	LYS	1	0.867	0.926	26.873	0.377	0.377	0.000	0.000	0.000	0.000
262	A	302	GLN	0	0.011	0.008	30.124	0.026	0.026	0.000	0.000	0.000	0.000
263	A	303	GLU	-1	-0.867	-0.915	30.619	-0.161	-0.161	0.000	0.000	0.000	0.000
264	A	304	LYS	1	0.757	0.873	30.418	0.202	0.202	0.000	0.000	0.000	0.000
265	A	305	GLY	0	0.047	0.031	32.585	0.009	0.009	0.000	0.000	0.000	0.000
266	A	306	TRP	0	-0.075	-0.056	28.433	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	307	THR	0	-0.022	-0.021	32.100	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	308	SER	0	-0.024	-0.007	33.360	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	309	ALA	0	-0.017	0.015	35.009	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	310	THR	0	0.009	-0.016	36.598	0.009	0.009	0.000	0.000	0.000	0.000
271	A	311	GLU	-1	-0.937	-0.952	38.512	-0.177	-0.177	0.000	0.000	0.000	0.000
272	A	312	HIS	0	-0.052	-0.023	38.234	0.011	0.011	0.000	0.000	0.000	0.000
273	A	313	THR	0	0.000	0.000	42.831	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	314	GLY	0	0.008	0.013	44.504	0.001	0.001	0.000	0.000	0.000	0.000
275	A	315	SER	0	0.002	-0.017	45.095	0.003	0.003	0.000	0.000	0.000	0.000
276	A	316	ALA	0	-0.088	-0.035	47.619	0.005	0.005	0.000	0.000	0.000	0.000
277	A	317	ASP	-1	-0.890	-0.937	48.395	-0.111	-0.111	0.000	0.000	0.000	0.000
278	A	318	GLN	0	0.002	0.006	44.122	0.003	0.003	0.000	0.000	0.000	0.000
279	A	319	ILE	0	0.029	0.000	42.217	0.000	0.000	0.000	0.000	0.000	0.000
280	A	320	ILE	0	-0.044	-0.017	38.383	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	321	LYN	0	0.072	0.052	35.848	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	322	ASP	-1	-0.829	-0.898	34.983	-0.211	-0.211	0.000	0.000	0.000	0.000
283	A	323	ARG	1	0.886	0.918	31.303	0.288	0.288	0.000	0.000	0.000	0.000
284	A	324	TYR	0	0.080	0.034	29.874	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	325	ILE	0	-0.069	-0.037	26.209	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	326	LEU	0	0.006	-0.004	21.367	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	327	ALA	0	0.003	0.013	24.951	0.027	0.027	0.000	0.000	0.000	0.000
288	A	328	ILE	0	-0.021	-0.024	22.102	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	329	GLU	-1	-0.782	-0.855	25.124	-0.176	-0.176	0.000	0.000	0.000	0.000
290	A	330	ASP	-1	-0.768	-0.858	26.583	-0.183	-0.183	0.000	0.000	0.000	0.000
291	A	331	PRO	0	-0.031	-0.005	26.070	0.010	0.010	0.000	0.000	0.000	0.000
292	A	332	PHE	0	0.012	0.003	28.140	0.016	0.016	0.000	0.000	0.000	0.000
293	A	333	GLU	-1	-0.903	-0.948	31.775	-0.148	-0.148	0.000	0.000	0.000	0.000
294	A	334	ILE	0	-0.007	-0.015	31.302	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	335	SER	0	0.039	0.012	32.656	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	336	HIS	0	0.012	0.022	31.668	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	337	ASN	0	0.057	0.038	28.208	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	338	VAL	0	0.005	-0.002	26.110	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	339	GLY	0	-0.040	-0.027	26.251	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	340	ARG	1	0.859	0.911	26.885	0.216	0.216	0.000	0.000	0.000	0.000
301	A	341	THR	0	-0.070	-0.032	28.734	0.012	0.012	0.000	0.000	0.000	0.000
302	A	342	VAL	0	-0.029	0.007	24.378	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	343	SER	0	0.037	0.020	27.487	0.014	0.014	0.000	0.000	0.000	0.000
304	A	344	SER	0	0.046	0.003	27.028	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	345	SER	0	0.015	0.010	26.501	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	346	GLY	0	0.041	0.021	25.587	-0.036	-0.036	0.000	0.000	0.000	0.000
307	A	347	LEU	0	-0.003	-0.014	21.476	-0.048	-0.048	0.000	0.000	0.000	0.000
308	A	348	TYR	0	-0.045	-0.017	21.476	-0.071	-0.071	0.000	0.000	0.000	0.000
309	A	349	ARG	1	0.952	0.974	20.994	0.458	0.458	0.000	0.000	0.000	0.000
310	A	350	ILE	0	0.018	0.015	18.459	-0.073	-0.073	0.000	0.000	0.000	0.000
311	A	351	ARG	1	0.862	0.918	17.173	0.798	0.798	0.000	0.000	0.000	0.000
312	A	352	GLY	0	0.004	0.006	16.178	-0.146	-0.146	0.000	0.000	0.000	0.000
313	A	353	GLU	-1	-0.827	-0.930	15.755	-1.189	-1.189	0.000	0.000	0.000	0.000
314	A	354	PHE	0	-0.013	0.007	12.013	-0.201	-0.201	0.000	0.000	0.000	0.000
315	A	355	MET	0	-0.036	-0.016	11.362	-0.373	-0.373	0.000	0.000	0.000	0.000
316	A	356	ALA	0	-0.017	-0.004	11.688	-0.299	-0.299	0.000	0.000	0.000	0.000
317	A	357	ALA	0	0.043	0.026	9.683	-0.188	-0.188	0.000	0.000	0.000	0.000
318	A	358	SER	0	-0.020	-0.033	7.110	-0.876	-0.876	0.000	0.000	0.000	0.000
319	A	359	ARG	1	0.892	0.941	7.127	0.570	0.570	0.000	0.000	0.000	0.000
320	A	360	LEU	0	0.007	0.022	8.934	-0.077	-0.077	0.000	0.000	0.000	0.000
321	A	361	LEU	0	-0.018	-0.012	3.754	-0.120	0.116	-0.001	-0.028	-0.208	0.000
322	A	362	ASN	0	-0.093	-0.050	4.838	-1.760	-1.632	-0.001	-0.005	-0.121	0.000
323	A	363	SER	0	0.001	0.021	6.146	1.090	1.090	0.000	0.000	0.000	0.000
324	A	364	ARG	1	0.938	0.950	6.581	0.678	0.678	0.000	0.000	0.000	0.000
325	A	365	SER	0	-0.030	-0.006	11.077	0.255	0.255	0.000	0.000	0.000	0.000
326	A	366	TYR	0	-0.030	0.012	7.025	-0.178	-0.178	0.000	0.000	0.000	0.000
327	A	367	PRO	0	0.044	0.005	11.111	0.042	0.042	0.000	0.000	0.000	0.000
328	A	368	ILE	0	0.005	0.002	6.287	-0.039	-0.039	0.000	0.000	0.000	0.000
329	A	369	PRO	0	0.047	0.037	10.232	0.087	0.087	0.000	0.000	0.000	0.000
330	A	370	TYR	0	0.050	0.006	4.791	0.037	0.160	-0.001	-0.002	-0.119	0.000
331	A	371	ASP	-1	-0.862	-0.938	10.174	-0.702	-0.702	0.000	0.000	0.000	0.000
332	A	372	SER	0	-0.004	-0.003	12.682	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	373	LEU	0	-0.040	-0.013	9.068	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	374	PHE	0	-0.046	-0.045	12.028	0.036	0.036	0.000	0.000	0.000	0.000
335	A	375	GLU	-1	-0.901	-0.927	15.769	-0.682	-0.682	0.000	0.000	0.000	0.000
336	A	376	GLU	-1	-0.898	-0.962	18.425	-0.470	-0.470	0.000	0.000	0.000	0.000
337	A	377	ALA	0	-0.009	0.012	20.239	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	378	PRO	0	-0.029	-0.014	22.040	0.047	0.047	0.000	0.000	0.000	0.000
339	A	379	ILE	0	0.041	0.008	25.392	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	380	PRO	0	-0.057	-0.017	25.787	0.013	0.013	0.000	0.000	0.000	0.000
341	A	381	PRO	0	0.016	0.011	28.450	0.021	0.021	0.000	0.000	0.000	0.000

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