FMO DATABASE

FMODB ID: 2N7VR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4044799.452738
FMO2-HF: Nuclear repulsion	3928720.884043
FMO2-HF: Total energy	-116078.568695
FMO2-MP2: Total energy	-116414.928415

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.
-7.588	-1.739	3.928	-3.042	-6.736	-0.002

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 : -0.009

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	0.139	0.054	3.079	-2.936	-0.248	0.102	-1.357	-1.432	0.001
4	X	36	ARG	1	0.793	0.878	5.483	-0.210	-0.210	0.000	0.000	0.000	0.000
5	X	37	GLY	0	0.026	0.015	3.642	-0.019	0.189	0.009	-0.054	-0.163	0.000
6	X	38	LEU	0	0.038	0.016	2.214	-0.486	-0.059	1.793	-0.458	-1.763	-0.005
7	X	39	ILE	0	0.029	0.012	4.337	0.294	0.349	0.000	-0.019	-0.036	0.000
8	X	40	GLU	-1	-0.870	-0.913	7.014	0.776	0.776	0.000	0.000	0.000	0.000
9	X	41	ILE	0	-0.007	0.003	3.848	-0.122	0.089	0.006	-0.039	-0.178	0.000
10	X	42	ILE	0	-0.010	0.013	7.730	0.016	0.016	0.000	0.000	0.000	0.000
11	X	43	SER	0	-0.007	-0.033	10.411	0.058	0.058	0.000	0.000	0.000	0.000
12	X	44	ASN	0	-0.059	-0.043	9.932	-0.014	-0.014	0.000	0.000	0.000	0.000
13	X	45	ALA	0	-0.008	0.024	12.738	0.026	0.026	0.000	0.000	0.000	0.000
14	X	46	ALA	0	0.047	0.012	14.219	-0.006	-0.006	0.000	0.000	0.000	0.000
15	X	47	GLU	-1	-0.889	-0.958	16.583	0.036	0.036	0.000	0.000	0.000	0.000
16	X	48	TYR	0	-0.087	-0.057	14.392	-0.023	-0.023	0.000	0.000	0.000	0.000
17	X	49	GLU	-1	-0.888	-0.932	18.923	0.157	0.157	0.000	0.000	0.000	0.000
18	X	50	ASN	0	-0.049	-0.031	20.743	0.008	0.008	0.000	0.000	0.000	0.000
19	X	51	ILE	0	-0.018	0.015	19.916	-0.011	-0.011	0.000	0.000	0.000	0.000
20	X	52	PRO	0	0.039	0.010	23.105	0.012	0.012	0.000	0.000	0.000	0.000
21	X	53	ILE	0	-0.004	0.013	22.789	0.000	0.000	0.000	0.000	0.000	0.000
22	X	54	ARG	1	0.740	0.828	26.641	-0.008	-0.008	0.000	0.000	0.000	0.000
23	X	55	HIS	0	0.029	0.019	29.548	0.009	0.009	0.000	0.000	0.000	0.000
24	X	56	HIS	0	-0.017	-0.021	31.901	-0.003	-0.003	0.000	0.000	0.000	0.000
25	X	57	GLU	-1	-0.679	-0.815	26.542	0.021	0.021	0.000	0.000	0.000	0.000
26	X	58	ASP	-1	-0.930	-0.966	26.619	0.071	0.071	0.000	0.000	0.000	0.000
27	X	59	ASN	0	-0.009	-0.003	26.788	0.007	0.007	0.000	0.000	0.000	0.000
28	X	60	LEU	0	0.058	0.024	25.393	0.002	0.002	0.000	0.000	0.000	0.000
29	X	61	LEU	0	0.038	0.023	22.077	-0.001	-0.001	0.000	0.000	0.000	0.000
30	X	62	ARG	1	0.964	0.981	22.589	-0.093	-0.093	0.000	0.000	0.000	0.000
31	X	63	GLN	0	-0.043	-0.017	23.954	0.009	0.009	0.000	0.000	0.000	0.000
32	X	64	LEU	0	0.031	0.012	20.152	0.001	0.001	0.000	0.000	0.000	0.000
33	X	65	ALA	0	-0.018	-0.020	19.270	-0.004	-0.004	0.000	0.000	0.000	0.000
34	X	66	GLN	0	-0.089	-0.044	19.682	0.008	0.008	0.000	0.000	0.000	0.000
35	X	67	LYS	1	0.866	0.915	21.326	-0.024	-0.024	0.000	0.000	0.000	0.000
36	X	68	VAL	0	0.002	0.030	16.012	-0.016	-0.016	0.000	0.000	0.000	0.000
37	X	69	PRO	0	0.003	0.000	13.914	0.035	0.035	0.000	0.000	0.000	0.000
38	X	70	HIS	0	-0.062	-0.011	10.367	0.033	0.033	0.000	0.000	0.000	0.000
39	X	71	LYS	1	0.988	1.001	13.329	-0.124	-0.124	0.000	0.000	0.000	0.000
40	X	72	LEU	0	0.034	0.020	13.536	0.073	0.073	0.000	0.000	0.000	0.000
41	X	73	ASN	0	0.000	-0.001	13.931	-0.055	-0.055	0.000	0.000	0.000	0.000
42	X	74	ASN	0	-0.007	-0.006	16.964	-0.016	-0.016	0.000	0.000	0.000	0.000
43	X	75	PRO	0	-0.085	-0.018	18.914	-0.015	-0.015	0.000	0.000	0.000	0.000
44	X	76	LYS	1	0.990	0.979	18.920	-0.241	-0.241	0.000	0.000	0.000	0.000
45	X	77	PHE	0	0.013	-0.002	21.316	0.001	0.001	0.000	0.000	0.000	0.000
46	X	78	ASN	0	0.009	-0.003	22.910	-0.019	-0.019	0.000	0.000	0.000	0.000
47	X	79	ASP	-1	-0.843	-0.917	18.560	0.196	0.196	0.000	0.000	0.000	0.000
48	X	80	PRO	0	0.091	0.057	20.167	-0.003	-0.003	0.000	0.000	0.000	0.000
49	X	81	HIS	1	0.861	0.935	14.949	-0.175	-0.175	0.000	0.000	0.000	0.000
50	X	82	VAL	0	-0.045	-0.017	15.545	-0.002	-0.002	0.000	0.000	0.000	0.000
51	X	83	LYS	1	0.736	0.840	17.199	-0.042	-0.042	0.000	0.000	0.000	0.000
52	X	84	THR	0	0.026	-0.012	15.117	-0.026	-0.026	0.000	0.000	0.000	0.000
53	X	85	ASN	0	-0.024	-0.007	10.600	-0.057	-0.057	0.000	0.000	0.000	0.000
54	X	86	LEU	0	-0.022	-0.019	14.272	-0.036	-0.036	0.000	0.000	0.000	0.000
55	X	87	LEU	0	0.026	0.005	16.932	-0.022	-0.022	0.000	0.000	0.000	0.000
56	X	88	LEU	0	0.031	0.027	12.328	-0.024	-0.024	0.000	0.000	0.000	0.000
57	X	89	GLN	0	-0.007	-0.017	12.603	-0.067	-0.067	0.000	0.000	0.000	0.000
58	X	90	ALA	0	0.010	0.004	14.985	-0.015	-0.015	0.000	0.000	0.000	0.000
59	X	91	HIS	0	-0.025	-0.013	16.351	0.016	0.016	0.000	0.000	0.000	0.000
60	X	92	LEU	0	-0.015	0.000	12.024	-0.005	-0.005	0.000	0.000	0.000	0.000
61	X	93	SER	0	-0.084	-0.057	16.449	-0.014	-0.014	0.000	0.000	0.000	0.000
62	X	94	ARG	1	0.798	0.908	18.811	0.209	0.209	0.000	0.000	0.000	0.000
63	X	95	MET	0	-0.051	-0.018	19.983	0.017	0.017	0.000	0.000	0.000	0.000
64	X	96	GLN	0	0.015	0.007	23.264	-0.005	-0.005	0.000	0.000	0.000	0.000
65	X	97	LEU	0	-0.008	-0.004	22.100	0.011	0.011	0.000	0.000	0.000	0.000
66	X	98	SER	0	0.022	0.011	26.717	-0.003	-0.003	0.000	0.000	0.000	0.000
67	X	99	ALA	0	0.080	0.033	28.388	-0.003	-0.003	0.000	0.000	0.000	0.000
68	X	100	GLU	-1	-0.858	-0.919	29.417	0.002	0.002	0.000	0.000	0.000	0.000
69	X	101	LEU	0	0.024	0.013	24.268	-0.001	-0.001	0.000	0.000	0.000	0.000
70	X	102	GLN	0	-0.050	-0.007	24.465	-0.008	-0.008	0.000	0.000	0.000	0.000
71	X	103	SER	0	0.022	-0.004	25.366	-0.008	-0.008	0.000	0.000	0.000	0.000
72	X	104	ASP	-1	-0.765	-0.849	23.455	-0.001	-0.001	0.000	0.000	0.000	0.000
73	X	105	THR	0	-0.043	-0.050	19.889	-0.004	-0.004	0.000	0.000	0.000	0.000
74	X	106	GLU	-1	-0.872	-0.933	21.037	-0.084	-0.084	0.000	0.000	0.000	0.000
75	X	107	GLU	-1	-0.866	-0.910	22.915	-0.017	-0.017	0.000	0.000	0.000	0.000
76	X	108	ILE	0	-0.010	0.001	16.979	-0.005	-0.005	0.000	0.000	0.000	0.000
77	X	109	LEU	0	0.025	0.012	17.361	-0.016	-0.016	0.000	0.000	0.000	0.000
78	X	110	SER	0	-0.112	-0.048	19.199	-0.015	-0.015	0.000	0.000	0.000	0.000
79	X	111	LYS	1	0.826	0.892	18.370	0.028	0.028	0.000	0.000	0.000	0.000
80	X	112	ALA	0	0.006	0.014	14.675	-0.002	-0.002	0.000	0.000	0.000	0.000
81	X	113	ILE	0	0.057	0.032	14.112	-0.026	-0.026	0.000	0.000	0.000	0.000
82	X	114	ARG	1	0.930	0.967	14.605	0.077	0.077	0.000	0.000	0.000	0.000
83	X	115	LEU	0	0.027	0.021	12.523	0.001	0.001	0.000	0.000	0.000	0.000
84	X	116	ILE	0	0.012	-0.002	9.535	0.009	0.009	0.000	0.000	0.000	0.000
85	X	117	GLN	0	0.002	0.000	10.263	-0.050	-0.050	0.000	0.000	0.000	0.000
86	X	118	ALA	0	0.035	0.033	12.209	-0.007	-0.007	0.000	0.000	0.000	0.000
87	X	119	CYS	0	-0.025	-0.013	6.002	0.054	0.054	0.000	0.000	0.000	0.000
88	X	120	VAL	0	0.000	0.006	7.813	0.025	0.025	0.000	0.000	0.000	0.000
89	X	121	ASP	-1	-0.818	-0.887	9.183	-0.215	-0.215	0.000	0.000	0.000	0.000
90	X	122	VAL	0	-0.022	-0.010	8.384	0.032	0.032	0.000	0.000	0.000	0.000
91	X	123	LEU	0	-0.050	-0.030	3.895	-0.126	0.167	0.004	-0.058	-0.239	0.000
92	X	124	SER	0	-0.020	-0.036	7.408	-0.074	-0.074	0.000	0.000	0.000	0.000
93	X	125	SER	0	0.005	0.014	10.477	0.009	0.009	0.000	0.000	0.000	0.000
94	X	126	ASN	0	-0.093	-0.050	8.755	-0.063	-0.063	0.000	0.000	0.000	0.000
95	X	127	GLY	0	0.039	0.032	10.682	0.005	0.005	0.000	0.000	0.000	0.000
96	X	128	TRP	0	-0.065	-0.029	5.258	0.094	0.094	0.000	0.000	0.000	0.000
97	X	129	LEU	0	-0.006	0.011	7.196	-0.178	-0.178	0.000	0.000	0.000	0.000
98	X	130	SER	0	0.047	-0.004	5.038	0.100	0.100	0.000	0.000	0.000	0.000
99	X	131	PRO	0	-0.063	-0.039	2.390	-3.084	-1.251	2.000	-1.183	-2.650	0.003
100	X	132	ALA	0	0.036	0.023	3.429	0.211	0.298	0.015	0.132	-0.235	-0.001
101	X	133	LEU	0	0.038	0.014	7.044	0.154	0.154	0.000	0.000	0.000	0.000
102	X	134	ALA	0	0.029	0.020	4.453	0.094	0.141	-0.001	-0.006	-0.040	0.000
103	X	135	ALA	0	-0.042	-0.028	5.363	0.339	0.339	0.000	0.000	0.000	0.000
104	X	136	MET	0	-0.032	-0.011	6.989	0.290	0.290	0.000	0.000	0.000	0.000
105	X	137	GLU	-1	-0.783	-0.877	9.541	-1.068	-1.068	0.000	0.000	0.000	0.000
106	X	138	LEU	0	-0.051	-0.027	7.116	0.164	0.164	0.000	0.000	0.000	0.000
107	X	139	ALA	0	0.005	0.007	9.969	0.154	0.154	0.000	0.000	0.000	0.000
108	X	140	GLN	0	-0.017	-0.005	12.994	0.086	0.086	0.000	0.000	0.000	0.000
109	X	141	MET	0	-0.046	-0.005	10.476	-0.001	-0.001	0.000	0.000	0.000	0.000
110	X	142	VAL	0	-0.034	-0.023	12.491	0.078	0.078	0.000	0.000	0.000	0.000
111	X	143	THR	0	-0.034	-0.005	15.087	0.070	0.070	0.000	0.000	0.000	0.000
112	X	144	GLN	0	0.001	-0.013	17.611	0.053	0.053	0.000	0.000	0.000	0.000
113	X	145	ALA	0	-0.029	0.018	17.614	0.025	0.025	0.000	0.000	0.000	0.000
114	X	146	MET	0	-0.049	-0.030	16.389	0.034	0.034	0.000	0.000	0.000	0.000
115	X	147	TRP	0	-0.027	-0.052	10.240	-0.073	-0.073	0.000	0.000	0.000	0.000
116	X	148	SER	0	0.011	-0.024	10.983	0.051	0.051	0.000	0.000	0.000	0.000
117	X	149	LYS	1	0.840	0.923	12.921	0.274	0.274	0.000	0.000	0.000	0.000
118	X	150	ASP	-1	-0.816	-0.891	15.268	-0.220	-0.220	0.000	0.000	0.000	0.000
119	X	151	SER	0	0.102	0.059	18.180	-0.030	-0.030	0.000	0.000	0.000	0.000
120	X	152	TYR	0	0.094	0.036	16.430	0.017	0.017	0.000	0.000	0.000	0.000
121	X	153	LEU	0	0.049	0.027	21.270	0.009	0.009	0.000	0.000	0.000	0.000
122	X	154	LYS	1	0.777	0.903	18.777	0.248	0.248	0.000	0.000	0.000	0.000
123	X	155	GLN	0	-0.048	-0.047	21.047	-0.002	-0.002	0.000	0.000	0.000	0.000
124	X	156	LEU	0	0.009	0.033	23.473	0.011	0.011	0.000	0.000	0.000	0.000
125	X	157	PRO	0	0.009	0.006	27.273	0.004	0.004	0.000	0.000	0.000	0.000
126	X	158	HIS	0	-0.070	-0.071	29.487	0.005	0.005	0.000	0.000	0.000	0.000
127	X	159	PHE	0	0.016	0.026	27.646	0.007	0.007	0.000	0.000	0.000	0.000
128	X	160	THR	0	-0.041	-0.043	27.621	-0.003	-0.003	0.000	0.000	0.000	0.000
129	X	161	SER	0	0.030	-0.007	26.534	-0.008	-0.008	0.000	0.000	0.000	0.000
130	X	162	GLU	-1	-0.815	-0.899	27.462	-0.085	-0.085	0.000	0.000	0.000	0.000
131	X	163	HIS	0	0.022	0.043	29.629	-0.004	-0.004	0.000	0.000	0.000	0.000
132	X	164	ILE	0	0.043	0.011	23.685	-0.004	-0.004	0.000	0.000	0.000	0.000
133	X	165	LYS	1	0.767	0.883	27.495	0.082	0.082	0.000	0.000	0.000	0.000
134	X	166	ARG	1	0.919	0.965	28.864	0.083	0.083	0.000	0.000	0.000	0.000
135	X	167	CYS	0	-0.059	-0.020	28.601	0.003	0.003	0.000	0.000	0.000	0.000
136	X	168	THR	0	0.010	-0.013	25.422	0.002	0.002	0.000	0.000	0.000	0.000
137	X	169	ASP	-1	-0.945	-0.966	28.161	-0.092	-0.092	0.000	0.000	0.000	0.000
138	X	170	LYS	1	0.767	0.867	31.182	0.106	0.106	0.000	0.000	0.000	0.000
139	X	171	GLY	0	-0.015	0.004	29.092	0.002	0.002	0.000	0.000	0.000	0.000
140	X	172	VAL	0	-0.065	-0.018	29.472	-0.006	-0.006	0.000	0.000	0.000	0.000
141	X	173	GLU	-1	-0.846	-0.943	24.060	-0.211	-0.211	0.000	0.000	0.000	0.000
142	X	174	SER	0	-0.098	-0.080	24.357	-0.024	-0.024	0.000	0.000	0.000	0.000
143	X	175	VAL	0	0.021	-0.007	24.944	0.017	0.017	0.000	0.000	0.000	0.000
144	X	176	PHE	0	0.025	-0.002	24.987	0.013	0.013	0.000	0.000	0.000	0.000
145	X	177	ASP	-1	-0.715	-0.813	28.218	-0.181	-0.181	0.000	0.000	0.000	0.000
146	X	178	ILE	0	-0.076	-0.046	29.573	0.013	0.013	0.000	0.000	0.000	0.000
147	X	179	MET	0	-0.060	-0.036	31.319	0.005	0.005	0.000	0.000	0.000	0.000
148	X	180	GLU	-1	-0.943	-0.950	33.497	-0.136	-0.136	0.000	0.000	0.000	0.000
149	X	181	MET	0	-0.118	-0.031	34.075	0.008	0.008	0.000	0.000	0.000	0.000
150	X	182	GLU	-1	-0.876	-0.930	37.406	-0.086	-0.086	0.000	0.000	0.000	0.000
151	X	183	ASP	-1	-0.823	-0.917	40.359	-0.083	-0.083	0.000	0.000	0.000	0.000
152	X	184	GLU	-1	-0.957	-0.979	41.680	-0.069	-0.069	0.000	0.000	0.000	0.000
153	X	185	GLU	-1	-0.886	-0.930	37.444	-0.099	-0.099	0.000	0.000	0.000	0.000
154	X	186	ARG	1	0.897	0.920	36.084	0.090	0.090	0.000	0.000	0.000	0.000
155	X	187	ASN	0	0.010	0.005	37.940	-0.004	-0.004	0.000	0.000	0.000	0.000
156	X	188	ALA	0	-0.031	-0.006	40.190	0.002	0.002	0.000	0.000	0.000	0.000
157	X	189	LEU	0	-0.037	-0.017	33.280	0.003	0.003	0.000	0.000	0.000	0.000
158	X	190	LEU	0	-0.015	-0.016	32.711	-0.001	-0.001	0.000	0.000	0.000	0.000
159	X	191	GLN	0	-0.087	-0.030	35.856	0.004	0.004	0.000	0.000	0.000	0.000
160	X	192	LEU	0	-0.049	-0.014	33.767	0.001	0.001	0.000	0.000	0.000	0.000
161	X	193	THR	0	0.000	-0.016	38.440	0.002	0.002	0.000	0.000	0.000	0.000
162	X	194	ASP	-1	-0.828	-0.928	39.909	-0.068	-0.068	0.000	0.000	0.000	0.000
163	X	195	SER	0	-0.038	-0.025	39.598	-0.002	-0.002	0.000	0.000	0.000	0.000
164	X	196	GLN	0	0.005	0.015	35.624	0.000	0.000	0.000	0.000	0.000	0.000
165	X	197	ILE	0	0.050	0.025	35.617	-0.008	-0.008	0.000	0.000	0.000	0.000
166	X	198	ALA	0	0.017	0.018	36.407	-0.006	-0.006	0.000	0.000	0.000	0.000
167	X	199	ASP	-1	-0.887	-0.927	33.298	-0.097	-0.097	0.000	0.000	0.000	0.000
168	X	200	VAL	0	-0.026	-0.032	31.473	-0.009	-0.009	0.000	0.000	0.000	0.000
169	X	201	ALA	0	0.038	0.026	32.293	-0.009	-0.009	0.000	0.000	0.000	0.000
170	X	202	ARG	1	0.948	0.976	31.214	0.108	0.108	0.000	0.000	0.000	0.000
171	X	203	PHE	0	-0.051	-0.029	24.018	-0.003	-0.003	0.000	0.000	0.000	0.000
172	X	204	CYS	0	0.006	-0.014	29.303	-0.013	-0.013	0.000	0.000	0.000	0.000
173	X	205	ASN	0	-0.025	-0.015	30.725	-0.010	-0.010	0.000	0.000	0.000	0.000
174	X	206	ARG	1	0.819	0.905	28.645	0.144	0.144	0.000	0.000	0.000	0.000
175	X	207	TYR	0	-0.056	-0.040	22.029	-0.009	-0.009	0.000	0.000	0.000	0.000
176	X	208	PRO	0	-0.033	-0.019	23.276	0.004	0.004	0.000	0.000	0.000	0.000
177	X	209	ASN	0	0.009	0.012	25.643	-0.022	-0.022	0.000	0.000	0.000	0.000
178	X	210	ILE	0	-0.030	-0.016	24.350	0.012	0.012	0.000	0.000	0.000	0.000
179	X	211	GLU	-1	-0.872	-0.914	26.642	-0.172	-0.172	0.000	0.000	0.000	0.000
180	X	212	LEU	0	-0.062	-0.030	22.463	0.002	0.002	0.000	0.000	0.000	0.000
181	X	213	SER	0	-0.001	0.001	26.652	0.005	0.005	0.000	0.000	0.000	0.000
182	X	214	TYR	0	-0.026	-0.042	25.497	-0.007	-0.007	0.000	0.000	0.000	0.000
183	X	215	GLU	-1	-0.925	-0.952	27.958	-0.125	-0.125	0.000	0.000	0.000	0.000
184	X	216	VAL	0	-0.023	-0.003	26.879	-0.005	-0.005	0.000	0.000	0.000	0.000
185	X	217	VAL	0	-0.002	-0.025	29.329	0.009	0.009	0.000	0.000	0.000	0.000
186	X	218	ASP	-1	-0.890	-0.938	32.049	-0.100	-0.100	0.000	0.000	0.000	0.000
187	X	219	LYS	1	0.896	0.942	30.950	0.122	0.122	0.000	0.000	0.000	0.000
188	X	220	ASP	-1	-0.878	-0.938	32.955	-0.108	-0.108	0.000	0.000	0.000	0.000
189	X	221	SER	0	-0.027	-0.029	35.045	0.009	0.009	0.000	0.000	0.000	0.000
190	X	222	ILE	0	0.025	0.035	28.944	0.003	0.003	0.000	0.000	0.000	0.000
191	X	223	ARG	1	0.905	0.967	32.086	0.081	0.081	0.000	0.000	0.000	0.000
192	X	224	SER	0	-0.006	-0.034	28.574	-0.002	-0.002	0.000	0.000	0.000	0.000
193	X	225	GLY	0	-0.032	-0.008	27.807	0.009	0.009	0.000	0.000	0.000	0.000
194	X	226	GLY	0	-0.017	-0.010	28.805	0.003	0.003	0.000	0.000	0.000	0.000
195	X	227	PRO	0	-0.036	-0.021	27.705	-0.009	-0.009	0.000	0.000	0.000	0.000
196	X	228	VAL	0	0.011	0.023	25.233	0.005	0.005	0.000	0.000	0.000	0.000
197	X	229	VAL	0	-0.028	-0.028	25.962	-0.010	-0.010	0.000	0.000	0.000	0.000
198	X	230	VAL	0	0.018	0.007	23.851	0.004	0.004	0.000	0.000	0.000	0.000
199	X	231	LEU	0	-0.029	-0.024	26.040	-0.004	-0.004	0.000	0.000	0.000	0.000
200	X	232	VAL	0	0.019	0.006	23.307	-0.001	-0.001	0.000	0.000	0.000	0.000
201	X	233	GLN	0	-0.011	-0.010	26.704	0.020	0.020	0.000	0.000	0.000	0.000
202	X	234	LEU	0	0.026	0.023	23.896	-0.008	-0.008	0.000	0.000	0.000	0.000
203	X	235	GLU	-1	-0.788	-0.888	28.018	-0.119	-0.119	0.000	0.000	0.000	0.000
204	X	236	ARG	1	0.704	0.826	26.004	0.185	0.185	0.000	0.000	0.000	0.000
205	X	237	GLH	0	-0.026	-0.031	30.457	0.014	0.014	0.000	0.000	0.000	0.000
206	X	238	GLU	-1	-0.812	-0.884	28.688	-0.181	-0.181	0.000	0.000	0.000	0.000
207	X	239	GLU	-1	-0.889	-0.938	32.324	-0.105	-0.105	0.000	0.000	0.000	0.000
208	X	240	VAL	0	-0.066	-0.040	32.795	0.007	0.007	0.000	0.000	0.000	0.000
209	X	241	THR	0	0.026	0.018	30.283	-0.009	-0.009	0.000	0.000	0.000	0.000
210	X	242	GLY	0	-0.012	-0.020	29.698	0.011	0.011	0.000	0.000	0.000	0.000
211	X	243	PRO	0	-0.062	-0.030	27.395	-0.010	-0.010	0.000	0.000	0.000	0.000
212	X	244	VAL	0	0.026	0.029	21.922	0.002	0.002	0.000	0.000	0.000	0.000
213	X	245	ILE	0	-0.042	-0.001	25.287	0.017	0.017	0.000	0.000	0.000	0.000
214	X	246	ALA	0	0.056	0.010	22.286	-0.016	-0.016	0.000	0.000	0.000	0.000
215	X	247	PRO	0	-0.016	-0.011	24.200	0.007	0.007	0.000	0.000	0.000	0.000
216	X	248	LEU	0	0.001	0.001	22.413	0.011	0.011	0.000	0.000	0.000	0.000
217	X	249	PHE	0	-0.001	0.001	18.375	-0.004	-0.004	0.000	0.000	0.000	0.000
218	X	250	PRO	0	0.007	0.006	22.332	0.005	0.005	0.000	0.000	0.000	0.000
219	X	251	GLN	0	-0.031	-0.007	22.634	-0.003	-0.003	0.000	0.000	0.000	0.000
220	X	252	LYS	1	0.880	0.932	24.748	0.104	0.104	0.000	0.000	0.000	0.000
221	X	253	ARG	1	0.842	0.884	17.884	0.278	0.278	0.000	0.000	0.000	0.000
222	X	254	GLU	-1	-0.835	-0.913	23.460	-0.132	-0.132	0.000	0.000	0.000	0.000
223	X	255	GLU	-1	-0.786	-0.874	22.237	-0.242	-0.242	0.000	0.000	0.000	0.000
224	X	256	GLY	0	-0.004	0.014	19.853	0.021	0.021	0.000	0.000	0.000	0.000
225	X	257	TRP	0	-0.026	-0.026	18.688	-0.036	-0.036	0.000	0.000	0.000	0.000
226	X	258	TRP	0	0.007	-0.009	12.999	0.013	0.013	0.000	0.000	0.000	0.000
227	X	259	VAL	0	-0.002	0.009	17.346	-0.017	-0.017	0.000	0.000	0.000	0.000
228	X	260	VAL	0	-0.009	-0.030	13.056	0.012	0.012	0.000	0.000	0.000	0.000
229	X	261	ILE	0	0.019	0.026	16.489	0.004	0.004	0.000	0.000	0.000	0.000
230	X	262	GLY	0	0.039	0.009	14.189	-0.013	-0.013	0.000	0.000	0.000	0.000
231	X	263	ASP	-1	-0.805	-0.873	14.374	-0.373	-0.373	0.000	0.000	0.000	0.000
232	X	264	ALA	0	0.023	-0.004	12.563	-0.075	-0.075	0.000	0.000	0.000	0.000
233	X	265	LYS	1	0.874	0.940	12.248	0.277	0.277	0.000	0.000	0.000	0.000
234	X	266	SER	0	-0.041	-0.047	13.205	-0.011	-0.011	0.000	0.000	0.000	0.000
235	X	267	ASN	0	-0.012	0.008	5.961	-0.232	-0.232	0.000	0.000	0.000	0.000
236	X	268	SER	0	0.028	0.028	9.268	-0.123	-0.123	0.000	0.000	0.000	0.000
237	X	269	LEU	0	-0.026	-0.020	10.569	-0.011	-0.011	0.000	0.000	0.000	0.000
238	X	270	ILE	0	-0.021	-0.010	12.545	0.072	0.072	0.000	0.000	0.000	0.000
239	X	271	SER	0	0.001	-0.004	16.186	0.046	0.046	0.000	0.000	0.000	0.000
240	X	272	ILE	0	0.005	0.001	13.161	-0.050	-0.050	0.000	0.000	0.000	0.000
241	X	273	LYS	1	0.818	0.909	17.030	0.231	0.231	0.000	0.000	0.000	0.000
242	X	274	ARG	1	0.858	0.929	15.751	0.217	0.217	0.000	0.000	0.000	0.000
243	X	275	LEU	0	-0.046	-0.026	19.273	0.029	0.029	0.000	0.000	0.000	0.000
244	X	276	THR	0	0.012	0.010	21.935	-0.013	-0.013	0.000	0.000	0.000	0.000
245	X	277	LEU	0	0.016	0.012	24.580	0.008	0.008	0.000	0.000	0.000	0.000
246	X	278	GLN	0	0.005	0.013	27.151	0.004	0.004	0.000	0.000	0.000	0.000
247	X	279	GLN	0	0.080	0.026	30.555	-0.004	-0.004	0.000	0.000	0.000	0.000
248	X	280	LYS	1	0.881	0.927	31.349	0.117	0.117	0.000	0.000	0.000	0.000
249	X	281	ALA	0	-0.035	-0.005	27.845	0.006	0.006	0.000	0.000	0.000	0.000
250	X	282	LYS	1	0.892	0.948	29.173	0.121	0.121	0.000	0.000	0.000	0.000
251	X	283	VAL	0	0.014	0.009	22.942	0.005	0.005	0.000	0.000	0.000	0.000
252	X	284	LYS	1	0.954	0.991	26.344	0.124	0.124	0.000	0.000	0.000	0.000
253	X	285	LEU	0	0.001	0.009	20.056	0.004	0.004	0.000	0.000	0.000	0.000
254	X	286	ASP	-1	-0.901	-0.958	23.316	-0.149	-0.149	0.000	0.000	0.000	0.000
255	X	287	PHE	0	0.033	0.019	21.193	-0.016	-0.016	0.000	0.000	0.000	0.000
256	X	288	VAL	0	0.011	0.006	22.798	0.010	0.010	0.000	0.000	0.000	0.000
257	X	289	ALA	0	0.011	0.014	23.476	-0.016	-0.016	0.000	0.000	0.000	0.000
258	X	290	PRO	0	0.020	0.022	22.832	0.015	0.015	0.000	0.000	0.000	0.000
259	X	291	ALA	0	0.057	0.037	24.894	0.011	0.011	0.000	0.000	0.000	0.000
260	X	292	THR	0	-0.006	-0.005	27.592	-0.006	-0.006	0.000	0.000	0.000	0.000
261	X	293	GLY	0	-0.016	0.001	29.598	0.003	0.003	0.000	0.000	0.000	0.000
262	X	294	ALA	0	0.002	0.004	28.253	-0.005	-0.005	0.000	0.000	0.000	0.000
263	X	295	HIS	0	-0.039	-0.018	23.129	-0.018	-0.018	0.000	0.000	0.000	0.000
264	X	296	ASN	0	-0.044	-0.038	21.397	0.006	0.006	0.000	0.000	0.000	0.000
265	X	297	TYR	0	0.022	0.010	18.538	-0.005	-0.005	0.000	0.000	0.000	0.000
266	X	298	THR	0	-0.051	-0.026	16.206	0.019	0.019	0.000	0.000	0.000	0.000
267	X	299	LEU	0	0.004	0.010	17.462	-0.023	-0.023	0.000	0.000	0.000	0.000
268	X	300	TYR	0	0.013	-0.008	13.511	-0.008	-0.008	0.000	0.000	0.000	0.000
269	X	301	PHE	0	0.008	0.003	17.000	0.029	0.029	0.000	0.000	0.000	0.000
270	X	302	MET	0	0.024	0.017	13.278	-0.037	-0.037	0.000	0.000	0.000	0.000
271	X	303	SER	0	0.067	0.038	16.154	0.047	0.047	0.000	0.000	0.000	0.000
272	X	304	ASP	-1	-0.856	-0.925	15.210	-0.393	-0.393	0.000	0.000	0.000	0.000
273	X	305	ALA	0	-0.053	-0.026	16.231	0.020	0.020	0.000	0.000	0.000	0.000
274	X	306	TYR	0	0.044	0.024	18.754	0.029	0.029	0.000	0.000	0.000	0.000
275	X	307	MET	0	0.007	0.001	13.466	-0.024	-0.024	0.000	0.000	0.000	0.000
276	X	308	GLY	0	0.036	0.025	17.980	0.050	0.050	0.000	0.000	0.000	0.000
277	X	309	CYS	0	-0.033	0.003	19.561	0.020	0.020	0.000	0.000	0.000	0.000
278	X	310	ASP	-1	-0.784	-0.874	15.637	-0.565	-0.565	0.000	0.000	0.000	0.000
279	X	311	GLN	0	-0.027	-0.008	18.241	0.033	0.033	0.000	0.000	0.000	0.000
280	X	312	GLU	-1	-0.895	-0.967	14.329	-0.749	-0.749	0.000	0.000	0.000	0.000
281	X	313	TYR	0	-0.031	-0.029	18.799	0.039	0.039	0.000	0.000	0.000	0.000
282	X	314	LYS	1	0.922	0.962	19.001	0.309	0.309	0.000	0.000	0.000	0.000
283	X	315	PHE	0	0.004	0.014	20.661	0.032	0.032	0.000	0.000	0.000	0.000
284	X	316	SER	0	0.010	-0.007	23.334	-0.013	-0.013	0.000	0.000	0.000	0.000
285	X	317	VAL	0	-0.011	-0.004	25.287	0.008	0.008	0.000	0.000	0.000	0.000
286	X	318	ASP	-1	-0.904	-0.947	27.871	-0.130	-0.130	0.000	0.000	0.000	0.000
287	X	319	VAL	0	-0.054	-0.018	27.116	0.005	0.005	0.000	0.000	0.000	0.000
288	X	320	LYS	1	0.845	0.909	30.431	0.113	0.113	0.000	0.000	0.000	0.000
289	X	321	GLU	-1	-0.900	-1.026	32.780	-0.071	-0.071	0.000	0.000	0.000	0.000
290	X	322	ALA	0	0.044	0.092	34.376	0.003	0.003	0.000	0.000	0.000	0.000

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