FMO DATABASE

FMODB ID: 7631K

Calculation Name: 2Q0Z-X-Xray372

Preferred Name: U5 small nuclear ribonucleoprotein 200 kDa helicase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q0Z

Chain ID: X

ChEMBL ID: CHEMBL4105972

UniProt ID: O75643

Base Structure: X-ray

Registration Date: 2023-09-20

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4043748.983334
FMO2-HF: Nuclear repulsion	3927672.410957
FMO2-HF: Total energy	-116076.572377
FMO2-MP2: Total energy	-116413.036999

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(X:33:THR)

Summations of interaction energy for fragment #1(X:33:THR)

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.
-7.893	-2.278	3.995	-2.981	-6.628	-0.004

Interaction energy analysis for fragmet #1(X:33:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.000

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	X	35	VAL	0	0.135	0.053	3.061	-3.469	-0.861	0.119	-1.330	-1.397	0.001
4	X	36	ARG	1	0.841	0.926	5.373	-0.018	0.085	-0.001	-0.002	-0.101	0.000
5	X	37	GLY	0	0.024	0.014	3.620	-0.026	0.178	0.007	-0.048	-0.163	0.000
6	X	38	LEU	0	0.044	0.019	2.149	-0.654	-0.394	2.022	-0.510	-1.771	-0.005
7	X	39	ILE	0	0.023	0.010	4.475	0.358	0.415	0.000	-0.017	-0.039	0.000
8	X	40	GLU	-1	-0.951	-0.975	6.996	0.004	0.004	0.000	0.000	0.000	0.000
9	X	41	ILE	0	-0.020	-0.007	4.014	-0.052	0.095	0.001	-0.020	-0.128	0.000
10	X	42	ILE	0	-0.016	0.008	7.735	0.152	0.152	0.000	0.000	0.000	0.000
11	X	43	SER	0	-0.019	-0.034	10.485	0.174	0.174	0.000	0.000	0.000	0.000
12	X	44	ASN	0	-0.002	-0.005	9.881	0.150	0.150	0.000	0.000	0.000	0.000
13	X	45	ALA	0	-0.013	0.017	12.779	0.049	0.049	0.000	0.000	0.000	0.000
14	X	46	ALA	0	0.043	0.009	14.240	0.058	0.058	0.000	0.000	0.000	0.000
15	X	47	GLU	-1	-0.899	-0.965	16.847	-0.458	-0.458	0.000	0.000	0.000	0.000
16	X	48	TYR	0	-0.085	-0.045	14.529	0.008	0.008	0.000	0.000	0.000	0.000
17	X	49	GLU	-1	-0.901	-0.944	18.901	-0.204	-0.204	0.000	0.000	0.000	0.000
18	X	50	ASN	0	-0.056	-0.036	20.771	0.033	0.033	0.000	0.000	0.000	0.000
19	X	51	ILE	0	-0.007	0.027	20.002	0.005	0.005	0.000	0.000	0.000	0.000
20	X	52	PRO	0	0.033	0.008	23.070	0.015	0.015	0.000	0.000	0.000	0.000
21	X	53	ILE	0	-0.008	0.006	22.955	-0.006	-0.006	0.000	0.000	0.000	0.000
22	X	54	ARG	1	0.769	0.868	26.621	0.154	0.154	0.000	0.000	0.000	0.000
23	X	55	HIS	0	0.062	0.034	29.523	0.001	0.001	0.000	0.000	0.000	0.000
24	X	56	HIS	0	-0.032	-0.037	31.916	-0.002	-0.002	0.000	0.000	0.000	0.000
25	X	57	GLU	-1	-0.702	-0.835	26.951	-0.140	-0.140	0.000	0.000	0.000	0.000
26	X	58	ASP	-1	-0.928	-0.971	26.678	-0.084	-0.084	0.000	0.000	0.000	0.000
27	X	59	ASN	0	0.000	0.007	26.919	0.001	0.001	0.000	0.000	0.000	0.000
28	X	60	LEU	0	0.070	0.031	25.384	0.004	0.004	0.000	0.000	0.000	0.000
29	X	61	LEU	0	0.030	0.022	22.228	-0.004	-0.004	0.000	0.000	0.000	0.000
30	X	62	ARG	1	0.976	0.978	22.750	0.035	0.035	0.000	0.000	0.000	0.000
31	X	63	GLN	0	-0.034	-0.016	24.104	0.008	0.008	0.000	0.000	0.000	0.000
32	X	64	LEU	0	0.024	0.016	20.385	0.007	0.007	0.000	0.000	0.000	0.000
33	X	65	ALA	0	-0.024	-0.030	19.402	-0.005	-0.005	0.000	0.000	0.000	0.000
34	X	66	GLN	0	-0.121	-0.064	19.808	0.018	0.018	0.000	0.000	0.000	0.000
35	X	67	LYS	1	0.920	0.946	21.376	0.054	0.054	0.000	0.000	0.000	0.000
36	X	68	VAL	0	-0.016	0.025	16.066	0.001	0.001	0.000	0.000	0.000	0.000
37	X	69	PRO	0	-0.015	-0.011	13.922	0.036	0.036	0.000	0.000	0.000	0.000
38	X	70	HIS	0	-0.054	-0.013	10.438	0.109	0.109	0.000	0.000	0.000	0.000
39	X	71	LYS	1	0.995	1.003	13.398	-0.060	-0.060	0.000	0.000	0.000	0.000
40	X	72	LEU	0	0.044	0.020	13.745	0.034	0.034	0.000	0.000	0.000	0.000
41	X	73	ASN	0	0.015	0.000	14.206	0.010	0.010	0.000	0.000	0.000	0.000
42	X	74	ASN	0	0.001	0.023	16.975	0.017	0.017	0.000	0.000	0.000	0.000
43	X	75	PRO	0	-0.094	-0.046	18.766	-0.007	-0.007	0.000	0.000	0.000	0.000
44	X	76	LYS	1	1.061	1.023	19.644	0.069	0.069	0.000	0.000	0.000	0.000
45	X	77	PHE	0	0.000	0.000	21.352	-0.014	-0.014	0.000	0.000	0.000	0.000
46	X	78	ASN	0	0.009	-0.004	22.940	0.000	0.000	0.000	0.000	0.000	0.000
47	X	79	ASP	-1	-0.899	-0.952	18.710	-0.180	-0.180	0.000	0.000	0.000	0.000
48	X	80	PRO	0	0.083	0.051	20.176	-0.009	-0.009	0.000	0.000	0.000	0.000
49	X	81	HIS	1	0.834	0.924	15.010	0.296	0.296	0.000	0.000	0.000	0.000
50	X	82	VAL	0	-0.030	-0.008	15.528	-0.031	-0.031	0.000	0.000	0.000	0.000
51	X	83	LYS	1	0.794	0.898	17.214	0.163	0.163	0.000	0.000	0.000	0.000
52	X	84	THR	0	0.017	-0.023	15.257	-0.008	-0.008	0.000	0.000	0.000	0.000
53	X	85	ASN	0	-0.004	0.010	10.964	-0.003	-0.003	0.000	0.000	0.000	0.000
54	X	86	LEU	0	-0.023	-0.018	14.451	-0.013	-0.013	0.000	0.000	0.000	0.000
55	X	87	LEU	0	0.021	0.006	17.072	0.005	0.005	0.000	0.000	0.000	0.000
56	X	88	LEU	0	0.030	0.026	12.283	-0.006	-0.006	0.000	0.000	0.000	0.000
57	X	89	GLN	0	-0.028	-0.029	12.740	0.013	0.013	0.000	0.000	0.000	0.000
58	X	90	ALA	0	0.007	-0.011	15.021	0.026	0.026	0.000	0.000	0.000	0.000
59	X	91	HIS	0	-0.021	-0.006	16.423	0.042	0.042	0.000	0.000	0.000	0.000
60	X	92	LEU	0	-0.020	-0.004	11.872	0.013	0.013	0.000	0.000	0.000	0.000
61	X	93	SER	0	-0.072	-0.035	16.382	0.031	0.031	0.000	0.000	0.000	0.000
62	X	94	ARG	1	0.792	0.906	18.746	0.252	0.252	0.000	0.000	0.000	0.000
63	X	95	MET	0	-0.064	-0.028	19.969	0.022	0.022	0.000	0.000	0.000	0.000
64	X	96	GLN	0	0.037	0.023	23.246	-0.015	-0.015	0.000	0.000	0.000	0.000
65	X	97	LEU	0	-0.018	-0.012	22.267	0.004	0.004	0.000	0.000	0.000	0.000
66	X	98	SER	0	0.026	0.017	26.771	0.002	0.002	0.000	0.000	0.000	0.000
67	X	99	ALA	0	0.068	0.023	28.466	-0.010	-0.010	0.000	0.000	0.000	0.000
68	X	100	GLU	-1	-0.894	-0.957	29.500	-0.126	-0.126	0.000	0.000	0.000	0.000
69	X	101	LEU	0	0.014	0.007	24.507	-0.011	-0.011	0.000	0.000	0.000	0.000
70	X	102	GLN	0	-0.021	0.004	24.359	-0.019	-0.019	0.000	0.000	0.000	0.000
71	X	103	SER	0	0.026	0.002	25.429	-0.014	-0.014	0.000	0.000	0.000	0.000
72	X	104	ASP	-1	-0.781	-0.879	23.574	-0.192	-0.192	0.000	0.000	0.000	0.000
73	X	105	THR	0	-0.040	-0.039	20.067	-0.030	-0.030	0.000	0.000	0.000	0.000
74	X	106	GLU	-1	-0.922	-0.961	21.103	-0.241	-0.241	0.000	0.000	0.000	0.000
75	X	107	GLU	-1	-0.941	-0.964	22.976	-0.257	-0.257	0.000	0.000	0.000	0.000
76	X	108	ILE	0	-0.014	-0.005	17.092	-0.027	-0.027	0.000	0.000	0.000	0.000
77	X	109	LEU	0	0.018	0.004	17.394	-0.055	-0.055	0.000	0.000	0.000	0.000
78	X	110	SER	0	-0.113	-0.047	19.225	-0.024	-0.024	0.000	0.000	0.000	0.000
79	X	111	LYS	1	0.908	0.950	18.549	0.317	0.317	0.000	0.000	0.000	0.000
80	X	112	ALA	0	0.021	0.021	14.642	-0.047	-0.047	0.000	0.000	0.000	0.000
81	X	113	ILE	0	0.057	0.036	14.087	-0.098	-0.098	0.000	0.000	0.000	0.000
82	X	114	ARG	1	0.919	0.958	14.552	0.347	0.347	0.000	0.000	0.000	0.000
83	X	115	LEU	0	0.028	0.022	12.601	-0.046	-0.046	0.000	0.000	0.000	0.000
84	X	116	ILE	0	0.014	0.002	9.494	-0.143	-0.143	0.000	0.000	0.000	0.000
85	X	117	GLN	0	-0.003	-0.018	10.204	-0.130	-0.130	0.000	0.000	0.000	0.000
86	X	118	ALA	0	0.038	0.036	12.162	-0.035	-0.035	0.000	0.000	0.000	0.000
87	X	119	CYS	0	-0.033	-0.014	6.160	-0.276	-0.276	0.000	0.000	0.000	0.000
88	X	120	VAL	0	0.024	0.011	7.806	-0.369	-0.369	0.000	0.000	0.000	0.000
89	X	121	ASP	-1	-0.893	-0.929	9.102	-0.767	-0.767	0.000	0.000	0.000	0.000
90	X	122	VAL	0	-0.049	-0.024	8.332	0.081	0.081	0.000	0.000	0.000	0.000
91	X	123	LEU	0	-0.060	-0.039	3.709	-0.564	-0.259	0.004	-0.069	-0.240	0.000
92	X	124	SER	0	-0.019	-0.034	7.188	0.330	0.330	0.000	0.000	0.000	0.000
93	X	125	SER	0	-0.021	0.005	10.137	0.234	0.234	0.000	0.000	0.000	0.000
94	X	126	ASN	0	-0.045	-0.030	8.273	0.296	0.296	0.000	0.000	0.000	0.000
95	X	127	GLY	0	0.024	0.026	10.238	0.148	0.148	0.000	0.000	0.000	0.000
96	X	128	TRP	0	-0.052	-0.020	4.979	0.111	0.111	0.000	0.000	0.000	0.000
97	X	129	LEU	0	-0.004	0.007	6.915	-0.553	-0.553	0.000	0.000	0.000	0.000
98	X	130	SER	0	0.048	-0.007	5.303	-0.187	-0.187	0.000	0.000	0.000	0.000
99	X	131	PRO	0	-0.079	-0.045	2.301	-2.871	-1.091	1.825	-1.106	-2.499	0.001
100	X	132	ALA	0	0.046	0.027	3.411	-0.353	-0.263	0.019	0.127	-0.237	-0.001
101	X	133	LEU	0	0.036	0.012	6.880	0.140	0.140	0.000	0.000	0.000	0.000
102	X	134	ALA	0	0.026	0.023	4.512	-0.046	0.015	-0.001	-0.006	-0.053	0.000
103	X	135	ALA	0	-0.048	-0.033	5.320	0.160	0.160	0.000	0.000	0.000	0.000
104	X	136	MET	0	-0.046	-0.016	6.804	0.411	0.411	0.000	0.000	0.000	0.000
105	X	137	GLU	-1	-0.835	-0.924	9.309	-0.494	-0.494	0.000	0.000	0.000	0.000
106	X	138	LEU	0	-0.051	-0.026	7.052	0.142	0.142	0.000	0.000	0.000	0.000
107	X	139	ALA	0	0.002	0.003	9.800	0.151	0.151	0.000	0.000	0.000	0.000
108	X	140	GLN	0	-0.007	0.004	12.851	0.130	0.130	0.000	0.000	0.000	0.000
109	X	141	MET	0	-0.044	-0.007	10.299	0.026	0.026	0.000	0.000	0.000	0.000
110	X	142	VAL	0	-0.039	-0.023	12.368	0.082	0.082	0.000	0.000	0.000	0.000
111	X	143	THR	0	-0.050	-0.014	14.994	0.077	0.077	0.000	0.000	0.000	0.000
112	X	144	GLN	0	-0.009	-0.019	17.451	0.067	0.067	0.000	0.000	0.000	0.000
113	X	145	ALA	0	-0.019	0.020	17.560	0.041	0.041	0.000	0.000	0.000	0.000
114	X	146	MET	0	-0.050	-0.023	16.265	0.064	0.064	0.000	0.000	0.000	0.000
115	X	147	TRP	0	-0.027	-0.053	10.186	-0.115	-0.115	0.000	0.000	0.000	0.000
116	X	148	SER	0	0.068	0.013	10.578	0.097	0.097	0.000	0.000	0.000	0.000
117	X	149	LYS	1	0.903	0.964	12.669	0.178	0.178	0.000	0.000	0.000	0.000
118	X	150	ASP	-1	-0.853	-0.914	15.021	-0.166	-0.166	0.000	0.000	0.000	0.000
119	X	151	SER	0	0.086	0.050	17.947	-0.015	-0.015	0.000	0.000	0.000	0.000
120	X	152	TYR	0	0.098	0.043	16.453	-0.011	-0.011	0.000	0.000	0.000	0.000
121	X	153	LEU	0	0.049	0.023	20.994	-0.017	-0.017	0.000	0.000	0.000	0.000
122	X	154	LYS	1	0.804	0.916	18.984	0.213	0.213	0.000	0.000	0.000	0.000
123	X	155	GLN	0	-0.028	-0.042	20.673	-0.041	-0.041	0.000	0.000	0.000	0.000
124	X	156	LEU	0	0.010	0.036	23.256	-0.002	-0.002	0.000	0.000	0.000	0.000
125	X	157	PRO	0	0.005	0.007	27.051	0.001	0.001	0.000	0.000	0.000	0.000
126	X	158	HIS	0	-0.065	-0.061	29.296	0.010	0.010	0.000	0.000	0.000	0.000
127	X	159	PHE	0	0.018	0.024	27.403	0.011	0.011	0.000	0.000	0.000	0.000
128	X	160	THR	0	-0.042	-0.040	27.436	-0.007	-0.007	0.000	0.000	0.000	0.000
129	X	161	SER	0	-0.011	-0.026	26.329	0.001	0.001	0.000	0.000	0.000	0.000
130	X	162	GLU	-1	-0.850	-0.931	27.279	-0.022	-0.022	0.000	0.000	0.000	0.000
131	X	163	HIS	0	0.014	0.042	29.322	0.001	0.001	0.000	0.000	0.000	0.000
132	X	164	ILE	0	0.025	-0.001	23.407	0.003	0.003	0.000	0.000	0.000	0.000
133	X	165	LYS	1	0.822	0.920	27.259	0.014	0.014	0.000	0.000	0.000	0.000
134	X	166	ARG	1	0.942	0.967	28.632	0.029	0.029	0.000	0.000	0.000	0.000
135	X	167	CYS	0	-0.049	-0.003	28.376	0.002	0.002	0.000	0.000	0.000	0.000
136	X	168	THR	0	0.037	0.023	25.504	0.003	0.003	0.000	0.000	0.000	0.000
137	X	169	ASP	-1	-0.955	-0.963	27.883	0.010	0.010	0.000	0.000	0.000	0.000
138	X	170	LYS	1	0.776	0.884	31.045	0.030	0.030	0.000	0.000	0.000	0.000
139	X	171	GLY	0	-0.011	0.004	29.195	0.002	0.002	0.000	0.000	0.000	0.000
140	X	172	VAL	0	-0.029	-0.002	28.942	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	173	GLU	-1	-0.873	-0.962	23.979	-0.026	-0.026	0.000	0.000	0.000	0.000
142	X	174	SER	0	-0.074	-0.031	24.089	-0.022	-0.022	0.000	0.000	0.000	0.000
143	X	175	VAL	0	0.012	-0.011	24.649	0.006	0.006	0.000	0.000	0.000	0.000
144	X	176	PHE	0	0.013	-0.018	25.192	0.003	0.003	0.000	0.000	0.000	0.000
145	X	177	ASP	-1	-0.722	-0.854	28.361	-0.044	-0.044	0.000	0.000	0.000	0.000
146	X	178	ILE	0	-0.095	-0.059	29.317	0.004	0.004	0.000	0.000	0.000	0.000
147	X	179	MET	0	-0.071	-0.047	31.046	0.000	0.000	0.000	0.000	0.000	0.000
148	X	180	GLU	-1	-0.941	-0.950	33.131	-0.046	-0.046	0.000	0.000	0.000	0.000
149	X	181	MET	0	-0.103	-0.020	33.257	0.006	0.006	0.000	0.000	0.000	0.000
150	X	182	GLU	-1	-0.884	-0.933	37.139	-0.046	-0.046	0.000	0.000	0.000	0.000
151	X	183	ASP	-1	-0.862	-0.951	40.071	-0.051	-0.051	0.000	0.000	0.000	0.000
152	X	184	GLU	-1	-0.955	-0.983	41.408	-0.035	-0.035	0.000	0.000	0.000	0.000
153	X	185	GLU	-1	-0.897	-0.940	36.736	-0.029	-0.029	0.000	0.000	0.000	0.000
154	X	186	ARG	1	0.935	0.961	35.620	0.059	0.059	0.000	0.000	0.000	0.000
155	X	187	ASN	0	0.020	-0.003	37.682	-0.007	-0.007	0.000	0.000	0.000	0.000
156	X	188	ALA	0	-0.040	-0.007	39.946	0.000	0.000	0.000	0.000	0.000	0.000
157	X	189	LEU	0	-0.036	-0.024	32.844	0.002	0.002	0.000	0.000	0.000	0.000
158	X	190	LEU	0	-0.027	-0.019	32.605	-0.002	-0.002	0.000	0.000	0.000	0.000
159	X	191	GLN	0	-0.080	-0.026	35.618	-0.003	-0.003	0.000	0.000	0.000	0.000
160	X	192	LEU	0	-0.041	-0.009	33.657	-0.003	-0.003	0.000	0.000	0.000	0.000
161	X	193	THR	0	-0.008	-0.009	38.226	0.002	0.002	0.000	0.000	0.000	0.000
162	X	194	ASP	-1	-0.807	-0.920	39.697	-0.057	-0.057	0.000	0.000	0.000	0.000
163	X	195	SER	0	-0.077	-0.040	40.160	-0.005	-0.005	0.000	0.000	0.000	0.000
164	X	196	GLN	0	0.036	0.012	35.308	0.001	0.001	0.000	0.000	0.000	0.000
165	X	197	ILE	0	0.054	0.029	35.410	-0.007	-0.007	0.000	0.000	0.000	0.000
166	X	198	ALA	0	0.015	0.015	36.177	-0.004	-0.004	0.000	0.000	0.000	0.000
167	X	199	ASP	-1	-0.889	-0.934	33.152	-0.111	-0.111	0.000	0.000	0.000	0.000
168	X	200	VAL	0	-0.025	-0.030	31.336	-0.010	-0.010	0.000	0.000	0.000	0.000
169	X	201	ALA	0	0.032	0.017	32.054	-0.006	-0.006	0.000	0.000	0.000	0.000
170	X	202	ARG	1	0.931	0.973	30.861	0.138	0.138	0.000	0.000	0.000	0.000
171	X	203	PHE	0	-0.049	-0.035	23.866	-0.007	-0.007	0.000	0.000	0.000	0.000
172	X	204	CYS	0	0.017	-0.009	29.060	-0.009	-0.009	0.000	0.000	0.000	0.000
173	X	205	ASN	0	0.043	0.028	30.465	-0.002	-0.002	0.000	0.000	0.000	0.000
174	X	206	ARG	1	0.801	0.900	28.322	0.171	0.171	0.000	0.000	0.000	0.000
175	X	207	TYR	0	-0.064	-0.039	21.727	-0.012	-0.012	0.000	0.000	0.000	0.000
176	X	208	PRO	0	-0.025	-0.018	23.149	0.009	0.009	0.000	0.000	0.000	0.000
177	X	209	ASN	0	0.017	0.012	25.553	0.001	0.001	0.000	0.000	0.000	0.000
178	X	210	ILE	0	-0.027	-0.016	24.126	0.004	0.004	0.000	0.000	0.000	0.000
179	X	211	GLU	-1	-0.880	-0.924	26.631	-0.080	-0.080	0.000	0.000	0.000	0.000
180	X	212	LEU	0	-0.054	-0.029	22.462	-0.009	-0.009	0.000	0.000	0.000	0.000
181	X	213	SER	0	0.005	0.006	26.625	0.015	0.015	0.000	0.000	0.000	0.000
182	X	214	TYR	0	-0.020	-0.040	25.487	-0.010	-0.010	0.000	0.000	0.000	0.000
183	X	215	GLU	-1	-0.922	-0.954	27.906	-0.055	-0.055	0.000	0.000	0.000	0.000
184	X	216	VAL	0	-0.039	-0.007	26.913	-0.010	-0.010	0.000	0.000	0.000	0.000
185	X	217	VAL	0	0.009	-0.022	29.254	0.006	0.006	0.000	0.000	0.000	0.000
186	X	218	ASP	-1	-0.894	-0.942	31.983	-0.042	-0.042	0.000	0.000	0.000	0.000
187	X	219	LYS	1	0.988	0.992	31.316	0.020	0.020	0.000	0.000	0.000	0.000
188	X	220	ASP	-1	-0.937	-0.960	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
189	X	221	SER	0	-0.092	-0.060	34.961	0.005	0.005	0.000	0.000	0.000	0.000
190	X	222	ILE	0	0.044	0.034	28.903	-0.004	-0.004	0.000	0.000	0.000	0.000
191	X	223	ARG	1	0.912	0.965	32.071	0.024	0.024	0.000	0.000	0.000	0.000
192	X	224	SER	0	0.006	-0.015	28.860	-0.005	-0.005	0.000	0.000	0.000	0.000
193	X	225	GLY	0	-0.022	-0.004	27.785	-0.001	-0.001	0.000	0.000	0.000	0.000
194	X	226	GLY	0	-0.020	-0.011	28.738	-0.010	-0.010	0.000	0.000	0.000	0.000
195	X	227	PRO	0	-0.033	-0.020	27.467	-0.001	-0.001	0.000	0.000	0.000	0.000
196	X	228	VAL	0	0.020	0.028	25.138	0.010	0.010	0.000	0.000	0.000	0.000
197	X	229	VAL	0	-0.016	-0.022	25.779	-0.017	-0.017	0.000	0.000	0.000	0.000
198	X	230	VAL	0	0.016	0.007	23.700	0.013	0.013	0.000	0.000	0.000	0.000
199	X	231	LEU	0	-0.049	-0.039	26.001	-0.021	-0.021	0.000	0.000	0.000	0.000
200	X	232	VAL	0	0.030	0.013	23.288	0.011	0.011	0.000	0.000	0.000	0.000
201	X	233	GLN	0	-0.046	-0.035	26.676	-0.009	-0.009	0.000	0.000	0.000	0.000
202	X	234	LEU	0	0.014	0.013	23.919	0.002	0.002	0.000	0.000	0.000	0.000
203	X	235	GLU	-1	-0.878	-0.935	28.018	-0.095	-0.095	0.000	0.000	0.000	0.000
204	X	236	ARG	1	0.682	0.815	25.622	0.201	0.201	0.000	0.000	0.000	0.000
205	X	237	GLH	0	-0.011	-0.015	30.474	0.008	0.008	0.000	0.000	0.000	0.000
206	X	238	GLU	-1	-0.815	-0.890	28.525	-0.155	-0.155	0.000	0.000	0.000	0.000
207	X	239	GLU	-1	-0.935	-0.971	32.169	-0.091	-0.091	0.000	0.000	0.000	0.000
208	X	240	VAL	0	-0.081	-0.044	32.498	0.000	0.000	0.000	0.000	0.000	0.000
209	X	241	THR	0	0.027	0.013	30.096	-0.009	-0.009	0.000	0.000	0.000	0.000
210	X	242	GLY	0	-0.032	-0.033	29.512	0.010	0.010	0.000	0.000	0.000	0.000
211	X	243	PRO	0	-0.060	-0.027	27.242	-0.009	-0.009	0.000	0.000	0.000	0.000
212	X	244	VAL	0	0.023	0.026	21.814	0.013	0.013	0.000	0.000	0.000	0.000
213	X	245	ILE	0	-0.046	-0.001	25.114	0.010	0.010	0.000	0.000	0.000	0.000
214	X	246	ALA	0	0.048	0.005	22.192	-0.008	-0.008	0.000	0.000	0.000	0.000
215	X	247	PRO	0	-0.019	-0.011	24.055	-0.005	-0.005	0.000	0.000	0.000	0.000
216	X	248	LEU	0	0.001	0.002	22.201	0.008	0.008	0.000	0.000	0.000	0.000
217	X	249	PHE	0	-0.003	0.001	18.271	-0.026	-0.026	0.000	0.000	0.000	0.000
218	X	250	PRO	0	0.009	0.008	22.352	0.012	0.012	0.000	0.000	0.000	0.000
219	X	251	GLN	0	-0.024	-0.010	22.794	-0.005	-0.005	0.000	0.000	0.000	0.000
220	X	252	LYS	1	0.955	0.989	24.678	0.195	0.195	0.000	0.000	0.000	0.000
221	X	253	ARG	1	0.863	0.926	18.143	0.442	0.442	0.000	0.000	0.000	0.000
222	X	254	GLU	-1	-0.872	-0.951	23.308	-0.213	-0.213	0.000	0.000	0.000	0.000
223	X	255	GLU	-1	-0.778	-0.891	22.091	-0.272	-0.272	0.000	0.000	0.000	0.000
224	X	256	GLY	0	-0.032	0.009	19.698	0.023	0.023	0.000	0.000	0.000	0.000
225	X	257	TRP	0	-0.028	-0.015	18.476	-0.023	-0.023	0.000	0.000	0.000	0.000
226	X	258	TRP	0	0.012	-0.008	13.168	-0.043	-0.043	0.000	0.000	0.000	0.000
227	X	259	VAL	0	0.000	0.010	17.159	0.028	0.028	0.000	0.000	0.000	0.000
228	X	260	VAL	0	0.001	-0.025	13.127	-0.033	-0.033	0.000	0.000	0.000	0.000
229	X	261	ILE	0	0.015	0.025	16.458	0.053	0.053	0.000	0.000	0.000	0.000
230	X	262	GLY	0	0.027	0.001	14.095	-0.055	-0.055	0.000	0.000	0.000	0.000
231	X	263	ASP	-1	-0.823	-0.913	14.403	0.232	0.232	0.000	0.000	0.000	0.000
232	X	264	ALA	0	0.033	-0.006	12.800	0.061	0.061	0.000	0.000	0.000	0.000
233	X	265	LYS	1	0.865	0.940	12.905	-0.206	-0.206	0.000	0.000	0.000	0.000
234	X	266	SER	0	-0.019	-0.006	13.426	0.090	0.090	0.000	0.000	0.000	0.000
235	X	267	ASN	0	0.001	0.021	6.162	-0.077	-0.077	0.000	0.000	0.000	0.000
236	X	268	SER	0	0.012	0.018	9.735	-0.103	-0.103	0.000	0.000	0.000	0.000
237	X	269	LEU	0	-0.025	-0.020	10.439	-0.016	-0.016	0.000	0.000	0.000	0.000
238	X	270	ILE	0	-0.021	-0.007	12.389	-0.015	-0.015	0.000	0.000	0.000	0.000
239	X	271	SER	0	0.008	-0.004	15.962	-0.004	-0.004	0.000	0.000	0.000	0.000
240	X	272	ILE	0	0.011	0.005	13.035	-0.011	-0.011	0.000	0.000	0.000	0.000
241	X	273	LYS	1	0.850	0.928	16.890	0.250	0.250	0.000	0.000	0.000	0.000
242	X	274	ARG	1	0.928	0.978	16.221	0.583	0.583	0.000	0.000	0.000	0.000
243	X	275	LEU	0	-0.049	-0.023	19.132	0.040	0.040	0.000	0.000	0.000	0.000
244	X	276	THR	0	0.015	0.016	21.770	-0.015	-0.015	0.000	0.000	0.000	0.000
245	X	277	LEU	0	0.019	0.012	24.418	0.013	0.013	0.000	0.000	0.000	0.000
246	X	278	GLN	0	0.002	0.021	26.967	0.006	0.006	0.000	0.000	0.000	0.000
247	X	279	GLN	0	0.105	0.041	30.356	-0.004	-0.004	0.000	0.000	0.000	0.000
248	X	280	LYS	1	0.978	0.988	31.242	0.102	0.102	0.000	0.000	0.000	0.000
249	X	281	ALA	0	-0.026	-0.003	27.660	-0.005	-0.005	0.000	0.000	0.000	0.000
250	X	282	LYS	1	0.937	0.979	29.174	0.111	0.111	0.000	0.000	0.000	0.000
251	X	283	VAL	0	0.010	0.006	22.825	-0.009	-0.009	0.000	0.000	0.000	0.000
252	X	284	LYS	1	0.915	0.974	26.251	0.130	0.130	0.000	0.000	0.000	0.000
253	X	285	LEU	0	0.030	0.016	19.953	-0.019	-0.019	0.000	0.000	0.000	0.000
254	X	286	ASP	-1	-0.926	-0.965	23.078	-0.135	-0.135	0.000	0.000	0.000	0.000
255	X	287	PHE	0	0.024	0.018	20.928	-0.023	-0.023	0.000	0.000	0.000	0.000
256	X	288	VAL	0	0.014	0.009	22.574	0.013	0.013	0.000	0.000	0.000	0.000
257	X	289	ALA	0	0.008	0.011	23.468	0.008	0.008	0.000	0.000	0.000	0.000
258	X	290	PRO	0	0.017	0.020	23.144	0.002	0.002	0.000	0.000	0.000	0.000
259	X	291	ALA	0	0.047	0.021	25.145	-0.005	-0.005	0.000	0.000	0.000	0.000
260	X	292	THR	0	-0.035	-0.023	27.980	0.004	0.004	0.000	0.000	0.000	0.000
261	X	293	GLY	0	0.011	0.015	29.911	0.010	0.010	0.000	0.000	0.000	0.000
262	X	294	ALA	0	0.007	0.007	28.615	-0.009	-0.009	0.000	0.000	0.000	0.000
263	X	295	HIS	0	-0.042	-0.022	23.365	0.023	0.023	0.000	0.000	0.000	0.000
264	X	296	ASN	0	-0.039	-0.034	21.818	-0.024	-0.024	0.000	0.000	0.000	0.000
265	X	297	TYR	0	0.024	0.010	18.557	0.012	0.012	0.000	0.000	0.000	0.000
266	X	298	THR	0	-0.057	-0.029	16.113	0.031	0.031	0.000	0.000	0.000	0.000
267	X	299	LEU	0	-0.002	0.009	17.376	-0.032	-0.032	0.000	0.000	0.000	0.000
268	X	300	TYR	0	0.024	-0.002	13.464	0.023	0.023	0.000	0.000	0.000	0.000
269	X	301	PHE	0	-0.005	-0.003	16.953	-0.030	-0.030	0.000	0.000	0.000	0.000
270	X	302	MET	0	0.022	0.020	13.202	-0.019	-0.019	0.000	0.000	0.000	0.000
271	X	303	SER	0	0.085	0.059	16.167	-0.016	-0.016	0.000	0.000	0.000	0.000
272	X	304	ASP	-1	-0.853	-0.942	15.031	-0.585	-0.585	0.000	0.000	0.000	0.000
273	X	305	ALA	0	-0.074	-0.056	16.048	-0.014	-0.014	0.000	0.000	0.000	0.000
274	X	306	TYR	0	0.057	0.028	18.558	0.024	0.024	0.000	0.000	0.000	0.000
275	X	307	MET	0	-0.008	-0.008	13.215	-0.032	-0.032	0.000	0.000	0.000	0.000
276	X	308	GLY	0	0.029	0.015	17.736	0.036	0.036	0.000	0.000	0.000	0.000
277	X	309	CYS	0	-0.032	0.010	19.409	0.020	0.020	0.000	0.000	0.000	0.000
278	X	310	ASP	-1	-0.784	-0.890	15.115	-0.428	-0.428	0.000	0.000	0.000	0.000
279	X	311	GLN	0	-0.035	-0.015	18.235	0.057	0.057	0.000	0.000	0.000	0.000
280	X	312	GLU	-1	-0.918	-0.971	14.597	-0.070	-0.070	0.000	0.000	0.000	0.000
281	X	313	TYR	0	-0.024	-0.023	18.731	0.035	0.035	0.000	0.000	0.000	0.000
282	X	314	LYS	1	0.924	0.961	19.281	-0.127	-0.127	0.000	0.000	0.000	0.000
283	X	315	PHE	0	-0.001	0.011	20.545	0.002	0.002	0.000	0.000	0.000	0.000
284	X	316	SER	0	0.020	-0.003	23.252	0.009	0.009	0.000	0.000	0.000	0.000
285	X	317	VAL	0	-0.038	-0.015	25.518	-0.014	-0.014	0.000	0.000	0.000	0.000
286	X	318	ASP	-1	-0.895	-0.946	27.790	0.043	0.043	0.000	0.000	0.000	0.000
287	X	319	VAL	0	-0.070	-0.016	27.438	-0.010	-0.010	0.000	0.000	0.000	0.000
288	X	320	LYS	1	0.896	0.922	30.736	0.003	0.003	0.000	0.000	0.000	0.000
289	X	321	GLU	-1	-1.024	-1.066	33.036	-0.001	-0.001	0.000	0.000	0.000	0.000
290	X	322	ALA	0	0.140	0.132	34.951	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:33:THR)