FMO DATABASE

FMODB ID: 6YL1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4049715.454832
FMO2-HF: Nuclear repulsion	3933635.915764
FMO2-HF: Total energy	-116079.539068
FMO2-MP2: Total energy	-116415.84441

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.
-6.361	-1.746	4.022	-2.333	-6.305	0

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 : -0.008 / q_NPA : -0.013

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	0.123	0.051	3.646	-2.051	-0.280	0.006	-0.827	-0.950	0.003
4	X	36	ARG	1	0.774	0.872	5.634	-0.334	-0.334	0.000	0.000	0.000	0.000
5	X	37	GLY	0	0.039	0.022	3.818	-0.029	0.160	0.004	-0.042	-0.151	0.000
6	X	38	LEU	0	0.029	0.026	2.380	-0.399	-0.043	1.673	-0.361	-1.668	-0.003
7	X	39	ILE	0	0.044	0.024	4.586	0.344	0.387	-0.001	-0.012	-0.030	0.000
8	X	40	GLU	-1	-0.867	-0.905	7.038	0.877	0.877	0.000	0.000	0.000	0.000
9	X	41	ILE	0	0.002	0.007	3.721	-0.118	0.089	0.006	-0.038	-0.175	0.000
10	X	42	ILE	0	-0.009	0.008	7.615	0.024	0.024	0.000	0.000	0.000	0.000
11	X	43	SER	0	-0.007	-0.035	10.324	0.065	0.065	0.000	0.000	0.000	0.000
12	X	44	ASN	0	-0.079	-0.061	10.330	-0.003	-0.003	0.000	0.000	0.000	0.000
13	X	45	ALA	0	0.013	0.036	12.732	0.026	0.026	0.000	0.000	0.000	0.000
14	X	46	ALA	0	0.049	0.021	14.072	-0.004	-0.004	0.000	0.000	0.000	0.000
15	X	47	GLU	-1	-0.907	-0.964	16.539	0.027	0.027	0.000	0.000	0.000	0.000
16	X	48	TYR	0	-0.067	-0.059	14.328	-0.028	-0.028	0.000	0.000	0.000	0.000
17	X	49	GLU	-1	-0.866	-0.922	18.867	0.153	0.153	0.000	0.000	0.000	0.000
18	X	50	ASN	0	-0.065	-0.039	20.768	0.009	0.009	0.000	0.000	0.000	0.000
19	X	51	ILE	0	-0.015	0.018	19.853	-0.012	-0.012	0.000	0.000	0.000	0.000
20	X	52	PRO	0	0.012	0.011	22.953	0.013	0.013	0.000	0.000	0.000	0.000
21	X	53	ILE	0	-0.008	0.008	22.655	0.002	0.002	0.000	0.000	0.000	0.000
22	X	54	ARG	1	0.712	0.819	26.568	-0.013	-0.013	0.000	0.000	0.000	0.000
23	X	55	HIS	0	0.041	0.016	29.577	0.009	0.009	0.000	0.000	0.000	0.000
24	X	56	HIS	0	-0.006	-0.018	32.300	-0.002	-0.002	0.000	0.000	0.000	0.000
25	X	57	GLU	-1	-0.700	-0.817	26.929	0.029	0.029	0.000	0.000	0.000	0.000
26	X	58	ASP	-1	-0.820	-0.901	26.952	0.091	0.091	0.000	0.000	0.000	0.000
27	X	59	ASN	0	-0.024	-0.014	27.198	0.008	0.008	0.000	0.000	0.000	0.000
28	X	60	LEU	0	0.021	0.015	25.925	0.002	0.002	0.000	0.000	0.000	0.000
29	X	61	LEU	0	0.059	0.020	22.287	-0.001	-0.001	0.000	0.000	0.000	0.000
30	X	62	ARG	1	0.843	0.909	22.946	-0.095	-0.095	0.000	0.000	0.000	0.000
31	X	63	GLN	0	-0.023	-0.009	24.083	0.010	0.010	0.000	0.000	0.000	0.000
32	X	64	LEU	0	0.008	0.003	20.315	0.002	0.002	0.000	0.000	0.000	0.000
33	X	65	ALA	0	0.022	0.003	19.445	0.000	0.000	0.000	0.000	0.000	0.000
34	X	66	GLN	0	-0.058	-0.021	19.754	0.014	0.014	0.000	0.000	0.000	0.000
35	X	67	LYS	1	0.865	0.913	21.439	-0.042	-0.042	0.000	0.000	0.000	0.000
36	X	68	VAL	0	0.008	0.028	16.241	-0.014	-0.014	0.000	0.000	0.000	0.000
37	X	69	PRO	0	-0.001	-0.003	14.128	0.041	0.041	0.000	0.000	0.000	0.000
38	X	70	HIS	0	-0.063	-0.015	10.393	0.060	0.060	0.000	0.000	0.000	0.000
39	X	71	LYS	1	0.983	1.010	13.073	-0.145	-0.145	0.000	0.000	0.000	0.000
40	X	72	LEU	0	0.038	0.018	13.805	0.077	0.077	0.000	0.000	0.000	0.000
41	X	73	ASN	0	0.002	0.001	13.852	-0.049	-0.049	0.000	0.000	0.000	0.000
42	X	74	ASN	0	-0.026	-0.014	16.954	-0.020	-0.020	0.000	0.000	0.000	0.000
43	X	75	PRO	0	-0.016	0.002	19.113	-0.003	-0.003	0.000	0.000	0.000	0.000
44	X	76	LYS	1	0.920	0.943	18.479	-0.259	-0.259	0.000	0.000	0.000	0.000
45	X	77	PHE	0	0.021	-0.006	21.386	-0.001	-0.001	0.000	0.000	0.000	0.000
46	X	78	ASN	0	0.011	0.013	23.445	-0.016	-0.016	0.000	0.000	0.000	0.000
47	X	79	ASP	-1	-0.819	-0.897	18.449	0.193	0.193	0.000	0.000	0.000	0.000
48	X	80	PRO	0	0.083	0.051	20.021	-0.001	-0.001	0.000	0.000	0.000	0.000
49	X	81	HIS	1	0.832	0.918	14.720	-0.169	-0.169	0.000	0.000	0.000	0.000
50	X	82	VAL	0	-0.046	-0.022	15.588	-0.006	-0.006	0.000	0.000	0.000	0.000
51	X	83	LYS	1	0.750	0.851	17.123	-0.045	-0.045	0.000	0.000	0.000	0.000
52	X	84	THR	0	0.034	-0.004	15.132	-0.026	-0.026	0.000	0.000	0.000	0.000
53	X	85	ASN	0	-0.037	-0.013	10.758	-0.054	-0.054	0.000	0.000	0.000	0.000
54	X	86	LEU	0	-0.025	-0.016	14.459	-0.035	-0.035	0.000	0.000	0.000	0.000
55	X	87	LEU	0	0.032	0.013	17.241	-0.019	-0.019	0.000	0.000	0.000	0.000
56	X	88	LEU	0	0.024	0.019	12.330	-0.025	-0.025	0.000	0.000	0.000	0.000
57	X	89	GLN	0	-0.018	-0.033	12.770	-0.062	-0.062	0.000	0.000	0.000	0.000
58	X	90	ALA	0	0.003	0.001	15.143	-0.010	-0.010	0.000	0.000	0.000	0.000
59	X	91	HIS	0	-0.027	-0.015	16.303	0.015	0.015	0.000	0.000	0.000	0.000
60	X	92	LEU	0	-0.004	0.008	12.079	-0.005	-0.005	0.000	0.000	0.000	0.000
61	X	93	SER	0	-0.074	-0.055	16.345	-0.012	-0.012	0.000	0.000	0.000	0.000
62	X	94	ARG	1	0.781	0.887	18.743	0.199	0.199	0.000	0.000	0.000	0.000
63	X	95	MET	0	-0.064	-0.020	20.107	0.018	0.018	0.000	0.000	0.000	0.000
64	X	96	GLN	0	0.023	0.014	23.219	-0.006	-0.006	0.000	0.000	0.000	0.000
65	X	97	LEU	0	-0.011	-0.004	22.361	0.011	0.011	0.000	0.000	0.000	0.000
66	X	98	SER	0	0.012	0.004	26.806	-0.002	-0.002	0.000	0.000	0.000	0.000
67	X	99	ALA	0	0.072	0.023	28.447	-0.004	-0.004	0.000	0.000	0.000	0.000
68	X	100	GLU	-1	-0.847	-0.902	29.586	0.004	0.004	0.000	0.000	0.000	0.000
69	X	101	LEU	0	0.019	0.010	24.375	-0.001	-0.001	0.000	0.000	0.000	0.000
70	X	102	GLN	0	-0.044	-0.016	24.337	-0.007	-0.007	0.000	0.000	0.000	0.000
71	X	103	SER	0	0.027	-0.004	25.120	-0.009	-0.009	0.000	0.000	0.000	0.000
72	X	104	ASP	-1	-0.751	-0.858	23.554	0.002	0.002	0.000	0.000	0.000	0.000
73	X	105	THR	0	-0.017	-0.032	19.816	-0.004	-0.004	0.000	0.000	0.000	0.000
74	X	106	GLU	-1	-0.870	-0.919	20.990	-0.084	-0.084	0.000	0.000	0.000	0.000
75	X	107	GLU	-1	-0.859	-0.918	22.671	-0.020	-0.020	0.000	0.000	0.000	0.000
76	X	108	ILE	0	-0.010	0.006	16.925	-0.002	-0.002	0.000	0.000	0.000	0.000
77	X	109	LEU	0	0.018	0.008	17.287	-0.018	-0.018	0.000	0.000	0.000	0.000
78	X	110	SER	0	-0.092	-0.041	18.924	-0.016	-0.016	0.000	0.000	0.000	0.000
79	X	111	LYS	1	0.824	0.900	18.014	0.032	0.032	0.000	0.000	0.000	0.000
80	X	112	ALA	0	0.008	0.020	14.453	-0.011	-0.011	0.000	0.000	0.000	0.000
81	X	113	ILE	0	0.056	0.021	13.970	-0.034	-0.034	0.000	0.000	0.000	0.000
82	X	114	ARG	1	0.921	0.970	15.160	0.096	0.096	0.000	0.000	0.000	0.000
83	X	115	LEU	0	0.020	0.011	12.392	-0.008	-0.008	0.000	0.000	0.000	0.000
84	X	116	ILE	0	0.006	-0.005	9.369	-0.002	-0.002	0.000	0.000	0.000	0.000
85	X	117	GLN	0	-0.003	0.004	10.091	-0.063	-0.063	0.000	0.000	0.000	0.000
86	X	118	ALA	0	0.037	0.028	11.761	-0.016	-0.016	0.000	0.000	0.000	0.000
87	X	119	CYS	0	-0.031	-0.013	5.676	0.055	0.055	0.000	0.000	0.000	0.000
88	X	120	VAL	0	0.010	0.012	7.410	-0.015	-0.015	0.000	0.000	0.000	0.000
89	X	121	ASP	-1	-0.828	-0.885	8.943	-0.236	-0.236	0.000	0.000	0.000	0.000
90	X	122	VAL	0	-0.013	-0.007	8.219	0.037	0.037	0.000	0.000	0.000	0.000
91	X	123	LEU	0	-0.039	-0.023	3.528	-0.282	0.150	0.021	-0.105	-0.348	-0.001
92	X	124	SER	0	-0.034	-0.044	7.030	-0.029	-0.029	0.000	0.000	0.000	0.000
93	X	125	SER	0	0.000	0.001	10.185	0.020	0.020	0.000	0.000	0.000	0.000
94	X	126	ASN	0	-0.071	-0.030	8.227	-0.052	-0.052	0.000	0.000	0.000	0.000
95	X	127	GLY	0	0.027	0.023	10.690	0.005	0.005	0.000	0.000	0.000	0.000
96	X	128	TRP	0	-0.072	-0.041	5.090	-0.020	0.101	-0.001	0.000	-0.120	0.000
97	X	129	LEU	0	-0.003	0.010	6.815	-0.265	-0.265	0.000	0.000	0.000	0.000
98	X	130	SER	0	0.035	-0.005	5.511	0.066	0.066	0.000	0.000	0.000	0.000
99	X	131	PRO	0	-0.063	-0.045	2.269	-2.575	-1.197	2.298	-1.082	-2.594	0.002
100	X	132	ALA	0	0.036	0.024	3.424	0.101	0.180	0.017	0.138	-0.235	-0.001
101	X	133	LEU	0	0.038	0.013	6.778	0.119	0.119	0.000	0.000	0.000	0.000
102	X	134	ALA	0	0.040	0.023	4.700	0.136	0.175	-0.001	-0.004	-0.034	0.000
103	X	135	ALA	0	-0.051	-0.030	5.431	0.250	0.250	0.000	0.000	0.000	0.000
104	X	136	MET	0	-0.030	-0.005	6.981	0.305	0.305	0.000	0.000	0.000	0.000
105	X	137	GLU	-1	-0.786	-0.868	9.158	-1.064	-1.064	0.000	0.000	0.000	0.000
106	X	138	LEU	0	-0.026	-0.017	7.100	0.175	0.175	0.000	0.000	0.000	0.000
107	X	139	ALA	0	0.011	0.009	9.770	0.155	0.155	0.000	0.000	0.000	0.000
108	X	140	GLN	0	-0.001	0.001	12.862	0.076	0.076	0.000	0.000	0.000	0.000
109	X	141	MET	0	-0.018	0.006	10.305	-0.001	-0.001	0.000	0.000	0.000	0.000
110	X	142	VAL	0	-0.034	-0.014	12.544	0.079	0.079	0.000	0.000	0.000	0.000
111	X	143	THR	0	-0.025	-0.007	15.074	0.070	0.070	0.000	0.000	0.000	0.000
112	X	144	GLN	0	-0.013	-0.010	17.446	0.051	0.051	0.000	0.000	0.000	0.000
113	X	145	ALA	0	-0.041	0.008	17.765	0.019	0.019	0.000	0.000	0.000	0.000
114	X	146	MET	0	-0.038	-0.025	16.151	0.027	0.027	0.000	0.000	0.000	0.000
115	X	147	TRP	0	-0.018	-0.052	10.332	-0.069	-0.069	0.000	0.000	0.000	0.000
116	X	148	SER	0	-0.004	-0.047	10.991	0.069	0.069	0.000	0.000	0.000	0.000
117	X	149	LYS	1	0.824	0.908	12.986	0.248	0.248	0.000	0.000	0.000	0.000
118	X	150	ASP	-1	-0.802	-0.876	15.314	-0.196	-0.196	0.000	0.000	0.000	0.000
119	X	151	SER	0	0.034	0.014	18.246	-0.032	-0.032	0.000	0.000	0.000	0.000
120	X	152	TYR	0	0.085	0.027	16.336	0.026	0.026	0.000	0.000	0.000	0.000
121	X	153	LEU	0	0.062	0.039	21.156	0.007	0.007	0.000	0.000	0.000	0.000
122	X	154	LYS	1	0.787	0.903	18.606	0.230	0.230	0.000	0.000	0.000	0.000
123	X	155	GLN	0	-0.044	-0.037	20.787	-0.005	-0.005	0.000	0.000	0.000	0.000
124	X	156	LEU	0	0.001	0.030	23.306	0.010	0.010	0.000	0.000	0.000	0.000
125	X	157	PRO	0	-0.016	-0.004	27.113	0.005	0.005	0.000	0.000	0.000	0.000
126	X	158	HIS	0	-0.057	-0.061	29.493	0.005	0.005	0.000	0.000	0.000	0.000
127	X	159	PHE	0	0.025	0.020	27.690	0.007	0.007	0.000	0.000	0.000	0.000
128	X	160	THR	0	-0.031	-0.039	27.607	-0.004	-0.004	0.000	0.000	0.000	0.000
129	X	161	SER	0	0.006	-0.021	26.342	-0.008	-0.008	0.000	0.000	0.000	0.000
130	X	162	GLU	-1	-0.822	-0.894	27.386	-0.076	-0.076	0.000	0.000	0.000	0.000
131	X	163	HIS	0	0.030	0.055	29.901	-0.003	-0.003	0.000	0.000	0.000	0.000
132	X	164	ILE	0	0.029	0.015	23.718	-0.003	-0.003	0.000	0.000	0.000	0.000
133	X	165	LYS	1	0.802	0.904	27.496	0.075	0.075	0.000	0.000	0.000	0.000
134	X	166	ARG	1	0.856	0.920	28.910	0.076	0.076	0.000	0.000	0.000	0.000
135	X	167	CYS	0	-0.038	0.001	28.765	0.004	0.004	0.000	0.000	0.000	0.000
136	X	168	THR	0	0.026	-0.002	25.611	0.004	0.004	0.000	0.000	0.000	0.000
137	X	169	ASP	-1	-0.907	-0.963	28.293	-0.078	-0.078	0.000	0.000	0.000	0.000
138	X	170	LYS	1	0.748	0.852	31.570	0.101	0.101	0.000	0.000	0.000	0.000
139	X	171	GLY	0	-0.024	-0.004	29.185	0.001	0.001	0.000	0.000	0.000	0.000
140	X	172	VAL	0	-0.056	-0.010	29.603	-0.006	-0.006	0.000	0.000	0.000	0.000
141	X	173	GLU	-1	-0.813	-0.915	24.080	-0.190	-0.190	0.000	0.000	0.000	0.000
142	X	174	SER	0	-0.101	-0.087	24.166	-0.024	-0.024	0.000	0.000	0.000	0.000
143	X	175	VAL	0	0.025	-0.009	24.650	0.016	0.016	0.000	0.000	0.000	0.000
144	X	176	PHE	0	0.035	0.006	24.921	0.012	0.012	0.000	0.000	0.000	0.000
145	X	177	ASP	-1	-0.706	-0.811	28.380	-0.169	-0.169	0.000	0.000	0.000	0.000
146	X	178	ILE	0	-0.085	-0.055	29.424	0.013	0.013	0.000	0.000	0.000	0.000
147	X	179	MET	0	-0.074	-0.030	31.360	0.004	0.004	0.000	0.000	0.000	0.000
148	X	180	GLU	-1	-0.942	-0.953	33.463	-0.127	-0.127	0.000	0.000	0.000	0.000
149	X	181	MET	0	-0.097	-0.023	33.639	0.008	0.008	0.000	0.000	0.000	0.000
150	X	182	GLU	-1	-0.831	-0.920	37.236	-0.079	-0.079	0.000	0.000	0.000	0.000
151	X	183	ASP	-1	-0.808	-0.884	40.492	-0.076	-0.076	0.000	0.000	0.000	0.000
152	X	184	GLU	-1	-0.938	-0.976	41.720	-0.063	-0.063	0.000	0.000	0.000	0.000
153	X	185	GLU	-1	-0.850	-0.907	38.197	-0.089	-0.089	0.000	0.000	0.000	0.000
154	X	186	ARG	1	0.834	0.890	36.193	0.082	0.082	0.000	0.000	0.000	0.000
155	X	187	ASN	0	-0.011	-0.008	37.703	-0.003	-0.003	0.000	0.000	0.000	0.000
156	X	188	ALA	0	-0.038	-0.016	39.872	0.001	0.001	0.000	0.000	0.000	0.000
157	X	189	LEU	0	-0.057	-0.025	33.439	0.003	0.003	0.000	0.000	0.000	0.000
158	X	190	LEU	0	-0.013	-0.004	32.800	-0.002	-0.002	0.000	0.000	0.000	0.000
159	X	191	GLN	0	-0.081	-0.046	36.076	0.004	0.004	0.000	0.000	0.000	0.000
160	X	192	LEU	0	-0.043	-0.001	33.533	0.003	0.003	0.000	0.000	0.000	0.000
161	X	193	THR	0	0.001	-0.022	38.227	0.001	0.001	0.000	0.000	0.000	0.000
162	X	194	ASP	-1	-0.833	-0.926	39.606	-0.064	-0.064	0.000	0.000	0.000	0.000
163	X	195	SER	0	-0.021	-0.019	39.206	-0.002	-0.002	0.000	0.000	0.000	0.000
164	X	196	GLN	0	-0.017	0.007	35.631	0.000	0.000	0.000	0.000	0.000	0.000
165	X	197	ILE	0	0.045	0.022	35.273	-0.008	-0.008	0.000	0.000	0.000	0.000
166	X	198	ALA	0	0.003	0.009	36.293	-0.005	-0.005	0.000	0.000	0.000	0.000
167	X	199	ASP	-1	-0.885	-0.931	33.002	-0.094	-0.094	0.000	0.000	0.000	0.000
168	X	200	VAL	0	-0.015	-0.017	31.281	-0.009	-0.009	0.000	0.000	0.000	0.000
169	X	201	ALA	0	0.067	0.042	31.901	-0.010	-0.010	0.000	0.000	0.000	0.000
170	X	202	ARG	1	0.910	0.958	31.396	0.101	0.101	0.000	0.000	0.000	0.000
171	X	203	PHE	0	-0.048	-0.033	23.916	-0.003	-0.003	0.000	0.000	0.000	0.000
172	X	204	CYS	0	0.002	-0.013	29.311	-0.010	-0.010	0.000	0.000	0.000	0.000
173	X	205	ASN	0	-0.006	-0.017	30.277	-0.011	-0.011	0.000	0.000	0.000	0.000
174	X	206	ARG	1	0.831	0.899	28.665	0.139	0.139	0.000	0.000	0.000	0.000
175	X	207	TYR	0	-0.027	-0.026	21.637	-0.008	-0.008	0.000	0.000	0.000	0.000
176	X	208	PRO	0	-0.056	-0.033	23.027	0.004	0.004	0.000	0.000	0.000	0.000
177	X	209	ASN	0	0.010	0.005	25.568	-0.021	-0.021	0.000	0.000	0.000	0.000
178	X	210	ILE	0	-0.034	-0.007	24.072	0.010	0.010	0.000	0.000	0.000	0.000
179	X	211	GLU	-1	-0.868	-0.916	26.513	-0.167	-0.167	0.000	0.000	0.000	0.000
180	X	212	LEU	0	-0.055	-0.031	22.678	-0.001	-0.001	0.000	0.000	0.000	0.000
181	X	213	SER	0	-0.004	0.000	26.919	0.007	0.007	0.000	0.000	0.000	0.000
182	X	214	TYR	0	-0.019	-0.035	25.548	-0.008	-0.008	0.000	0.000	0.000	0.000
183	X	215	GLU	-1	-0.916	-0.948	27.920	-0.120	-0.120	0.000	0.000	0.000	0.000
184	X	216	VAL	0	-0.012	-0.009	26.824	-0.004	-0.004	0.000	0.000	0.000	0.000
185	X	217	VAL	0	0.000	-0.010	29.293	0.010	0.010	0.000	0.000	0.000	0.000
186	X	218	ASP	-1	-0.876	-0.932	31.773	-0.099	-0.099	0.000	0.000	0.000	0.000
187	X	219	LYS	1	0.896	0.943	30.763	0.119	0.119	0.000	0.000	0.000	0.000
188	X	220	ASP	-1	-0.871	-0.936	32.724	-0.104	-0.104	0.000	0.000	0.000	0.000
189	X	221	SER	0	-0.018	-0.034	35.072	0.009	0.009	0.000	0.000	0.000	0.000
190	X	222	ILE	0	0.026	0.043	28.682	0.003	0.003	0.000	0.000	0.000	0.000
191	X	223	ARG	1	0.843	0.921	31.753	0.080	0.080	0.000	0.000	0.000	0.000
192	X	224	SER	0	-0.028	-0.048	28.681	-0.003	-0.003	0.000	0.000	0.000	0.000
193	X	225	GLY	0	-0.020	-0.005	27.959	0.008	0.008	0.000	0.000	0.000	0.000
194	X	226	GLY	0	-0.005	0.005	28.954	0.004	0.004	0.000	0.000	0.000	0.000
195	X	227	PRO	0	-0.041	-0.023	27.735	-0.009	-0.009	0.000	0.000	0.000	0.000
196	X	228	VAL	0	0.026	0.021	25.152	0.005	0.005	0.000	0.000	0.000	0.000
197	X	229	VAL	0	-0.035	-0.033	26.239	-0.005	-0.005	0.000	0.000	0.000	0.000
198	X	230	VAL	0	0.015	0.001	24.019	0.002	0.002	0.000	0.000	0.000	0.000
199	X	231	LEU	0	-0.007	-0.008	26.076	-0.007	-0.007	0.000	0.000	0.000	0.000
200	X	232	VAL	0	0.024	0.019	23.084	0.002	0.002	0.000	0.000	0.000	0.000
201	X	233	GLN	0	-0.027	-0.021	26.511	0.021	0.021	0.000	0.000	0.000	0.000
202	X	234	LEU	0	0.020	0.018	24.102	-0.009	-0.009	0.000	0.000	0.000	0.000
203	X	235	GLU	-1	-0.796	-0.882	28.344	-0.114	-0.114	0.000	0.000	0.000	0.000
204	X	236	ARG	1	0.699	0.829	25.628	0.180	0.180	0.000	0.000	0.000	0.000
205	X	237	GLH	0	-0.023	-0.031	30.571	0.013	0.013	0.000	0.000	0.000	0.000
206	X	238	GLU	-1	-0.806	-0.891	28.343	-0.177	-0.177	0.000	0.000	0.000	0.000
207	X	239	GLU	-1	-0.893	-0.930	32.198	-0.101	-0.101	0.000	0.000	0.000	0.000
208	X	240	VAL	0	-0.046	-0.022	32.611	0.007	0.007	0.000	0.000	0.000	0.000
209	X	241	THR	0	0.009	-0.001	29.673	-0.009	-0.009	0.000	0.000	0.000	0.000
210	X	242	GLY	0	-0.008	-0.011	29.409	0.011	0.011	0.000	0.000	0.000	0.000
211	X	243	PRO	0	-0.067	-0.038	27.127	-0.009	-0.009	0.000	0.000	0.000	0.000
212	X	244	VAL	0	0.023	0.027	21.736	0.004	0.004	0.000	0.000	0.000	0.000
213	X	245	ILE	0	-0.033	0.001	25.059	0.014	0.014	0.000	0.000	0.000	0.000
214	X	246	ALA	0	0.060	0.022	22.270	-0.014	-0.014	0.000	0.000	0.000	0.000
215	X	247	PRO	0	-0.030	-0.022	24.050	0.008	0.008	0.000	0.000	0.000	0.000
216	X	248	LEU	0	0.003	0.006	22.469	0.012	0.012	0.000	0.000	0.000	0.000
217	X	249	PHE	0	0.008	0.003	18.176	-0.006	-0.006	0.000	0.000	0.000	0.000
218	X	250	PRO	0	0.004	0.003	22.182	0.005	0.005	0.000	0.000	0.000	0.000
219	X	251	GLN	0	-0.045	-0.014	22.531	0.001	0.001	0.000	0.000	0.000	0.000
220	X	252	LYS	1	0.829	0.894	24.847	0.106	0.106	0.000	0.000	0.000	0.000
221	X	253	ARG	1	0.832	0.891	17.722	0.272	0.272	0.000	0.000	0.000	0.000
222	X	254	GLU	-1	-0.792	-0.876	24.092	-0.130	-0.130	0.000	0.000	0.000	0.000
223	X	255	GLU	-1	-0.759	-0.856	22.168	-0.239	-0.239	0.000	0.000	0.000	0.000
224	X	256	GLY	0	-0.016	0.001	19.807	0.018	0.018	0.000	0.000	0.000	0.000
225	X	257	TRP	0	-0.019	-0.030	18.379	-0.035	-0.035	0.000	0.000	0.000	0.000
226	X	258	TRP	0	0.007	-0.015	12.967	0.008	0.008	0.000	0.000	0.000	0.000
227	X	259	VAL	0	0.009	0.003	16.988	-0.006	-0.006	0.000	0.000	0.000	0.000
228	X	260	VAL	0	0.009	-0.006	13.113	0.015	0.015	0.000	0.000	0.000	0.000
229	X	261	ILE	0	0.001	0.006	16.562	0.010	0.010	0.000	0.000	0.000	0.000
230	X	262	GLY	0	0.064	0.025	14.279	-0.013	-0.013	0.000	0.000	0.000	0.000
231	X	263	ASP	-1	-0.787	-0.863	14.398	-0.359	-0.359	0.000	0.000	0.000	0.000
232	X	264	ALA	0	0.028	0.015	12.759	-0.071	-0.071	0.000	0.000	0.000	0.000
233	X	265	LYS	1	0.854	0.923	12.735	0.277	0.277	0.000	0.000	0.000	0.000
234	X	266	SER	0	-0.039	-0.054	13.608	-0.005	-0.005	0.000	0.000	0.000	0.000
235	X	267	ASN	0	-0.016	0.002	6.103	-0.165	-0.165	0.000	0.000	0.000	0.000
236	X	268	SER	0	0.031	0.038	9.528	-0.105	-0.105	0.000	0.000	0.000	0.000
237	X	269	LEU	0	-0.030	-0.019	10.459	-0.027	-0.027	0.000	0.000	0.000	0.000
238	X	270	ILE	0	-0.034	-0.013	12.831	0.061	0.061	0.000	0.000	0.000	0.000
239	X	271	SER	0	0.002	-0.018	16.529	0.043	0.043	0.000	0.000	0.000	0.000
240	X	272	ILE	0	-0.008	-0.005	12.855	-0.051	-0.051	0.000	0.000	0.000	0.000
241	X	273	LYS	1	0.770	0.881	16.753	0.226	0.226	0.000	0.000	0.000	0.000
242	X	274	ARG	1	0.849	0.912	15.463	0.233	0.233	0.000	0.000	0.000	0.000
243	X	275	LEU	0	-0.038	-0.014	19.271	0.029	0.029	0.000	0.000	0.000	0.000
244	X	276	THR	0	0.009	0.007	21.547	-0.015	-0.015	0.000	0.000	0.000	0.000
245	X	277	LEU	0	0.020	0.016	24.314	0.007	0.007	0.000	0.000	0.000	0.000
246	X	278	GLN	0	0.032	0.020	26.886	0.005	0.005	0.000	0.000	0.000	0.000
247	X	279	GLN	0	0.061	0.011	30.248	-0.005	-0.005	0.000	0.000	0.000	0.000
248	X	280	LYS	1	0.876	0.936	31.280	0.115	0.115	0.000	0.000	0.000	0.000
249	X	281	ALA	0	-0.028	-0.004	27.583	0.003	0.003	0.000	0.000	0.000	0.000
250	X	282	LYS	1	0.875	0.931	28.696	0.124	0.124	0.000	0.000	0.000	0.000
251	X	283	VAL	0	0.004	0.005	22.500	0.003	0.003	0.000	0.000	0.000	0.000
252	X	284	LYS	1	0.946	0.994	25.770	0.118	0.118	0.000	0.000	0.000	0.000
253	X	285	LEU	0	0.013	0.014	19.938	0.001	0.001	0.000	0.000	0.000	0.000
254	X	286	ASP	-1	-0.852	-0.929	22.871	-0.147	-0.147	0.000	0.000	0.000	0.000
255	X	287	PHE	0	0.025	0.025	21.251	-0.018	-0.018	0.000	0.000	0.000	0.000
256	X	288	VAL	0	-0.007	0.011	23.204	0.010	0.010	0.000	0.000	0.000	0.000
257	X	289	ALA	0	0.019	0.019	23.623	-0.015	-0.015	0.000	0.000	0.000	0.000
258	X	290	PRO	0	0.016	0.019	22.967	0.013	0.013	0.000	0.000	0.000	0.000
259	X	291	ALA	0	0.059	0.037	24.922	0.011	0.011	0.000	0.000	0.000	0.000
260	X	292	THR	0	-0.016	-0.008	27.668	-0.006	-0.006	0.000	0.000	0.000	0.000
261	X	293	GLY	0	0.001	0.006	29.490	0.004	0.004	0.000	0.000	0.000	0.000
262	X	294	ALA	0	0.000	0.009	28.908	-0.005	-0.005	0.000	0.000	0.000	0.000
263	X	295	HIS	0	-0.045	-0.021	23.560	-0.017	-0.017	0.000	0.000	0.000	0.000
264	X	296	ASN	0	-0.047	-0.043	22.005	0.006	0.006	0.000	0.000	0.000	0.000
265	X	297	TYR	0	0.037	0.021	18.640	0.000	0.000	0.000	0.000	0.000	0.000
266	X	298	THR	0	-0.068	-0.038	16.441	0.011	0.011	0.000	0.000	0.000	0.000
267	X	299	LEU	0	0.011	0.020	17.501	-0.023	-0.023	0.000	0.000	0.000	0.000
268	X	300	TYR	0	0.010	-0.007	13.606	-0.003	-0.003	0.000	0.000	0.000	0.000
269	X	301	PHE	0	0.005	-0.008	17.024	0.026	0.026	0.000	0.000	0.000	0.000
270	X	302	MET	0	0.022	0.025	13.509	-0.038	-0.038	0.000	0.000	0.000	0.000
271	X	303	SER	0	0.076	0.050	16.442	0.037	0.037	0.000	0.000	0.000	0.000
272	X	304	ASP	-1	-0.854	-0.920	15.060	-0.392	-0.392	0.000	0.000	0.000	0.000
273	X	305	ALA	0	-0.037	-0.019	16.108	0.013	0.013	0.000	0.000	0.000	0.000
274	X	306	TYR	0	0.011	-0.001	18.637	0.032	0.032	0.000	0.000	0.000	0.000
275	X	307	MET	0	-0.009	0.000	13.090	-0.024	-0.024	0.000	0.000	0.000	0.000
276	X	308	GLY	0	0.042	0.034	17.675	0.048	0.048	0.000	0.000	0.000	0.000
277	X	309	CYS	0	-0.016	0.017	19.537	0.025	0.025	0.000	0.000	0.000	0.000
278	X	310	ASP	-1	-0.842	-0.925	16.513	-0.498	-0.498	0.000	0.000	0.000	0.000
279	X	311	GLN	0	-0.010	0.002	18.442	0.027	0.027	0.000	0.000	0.000	0.000
280	X	312	GLU	-1	-0.907	-0.968	14.428	-0.692	-0.692	0.000	0.000	0.000	0.000
281	X	313	TYR	0	-0.016	-0.024	18.889	0.039	0.039	0.000	0.000	0.000	0.000
282	X	314	LYS	1	0.935	0.964	19.424	0.290	0.290	0.000	0.000	0.000	0.000
283	X	315	PHE	0	-0.017	0.002	20.568	0.029	0.029	0.000	0.000	0.000	0.000
284	X	316	SER	0	0.016	0.002	23.189	-0.013	-0.013	0.000	0.000	0.000	0.000
285	X	317	VAL	0	-0.010	-0.008	25.204	0.006	0.006	0.000	0.000	0.000	0.000
286	X	318	ASP	-1	-0.887	-0.939	27.807	-0.125	-0.125	0.000	0.000	0.000	0.000
287	X	319	VAL	0	-0.032	0.003	27.057	0.007	0.007	0.000	0.000	0.000	0.000
288	X	320	LYS	1	0.836	0.911	30.457	0.111	0.111	0.000	0.000	0.000	0.000
289	X	321	GLU	-1	-0.838	-0.933	33.207	-0.070	-0.070	0.000	0.000	0.000	0.000
290	X	322	ALA	0	-0.039	-0.009	34.509	0.005	0.005	0.000	0.000	0.000	0.000

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