FMO DATABASE

FMODB ID: 8N5GY

Calculation Name: 4U9Q-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U9Q

Chain ID: B

ChEMBL ID:

UniProt ID: Q9KPS1

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	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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4267793.732651
FMO2-HF: Nuclear repulsion	4154068.193459
FMO2-HF: Total energy	-113725.539191
FMO2-MP2: Total energy	-114061.044516

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(B:15:GLY)

Summations of interaction energy for fragment #1(B:15:GLY)

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.
-4.478	-0.275	4.081	-2.837	-5.445	-0.012

Interaction energy analysis for fragmet #1(B:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.025

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	B	17	PRO	0	-0.008	0.023	3.875	-0.187	1.016	-0.008	-0.583	-0.612	0.003
4	B	18	SER	0	0.006	-0.007	6.471	0.515	0.515	0.000	0.000	0.000	0.000
5	B	19	GLN	0	0.037	0.011	9.523	0.225	0.225	0.000	0.000	0.000	0.000
6	B	20	VAL	0	0.006	-0.013	12.358	0.167	0.167	0.000	0.000	0.000	0.000
7	B	21	ILE	0	-0.038	-0.005	13.713	-0.069	-0.069	0.000	0.000	0.000	0.000
8	B	22	SER	0	-0.015	0.008	13.944	0.057	0.057	0.000	0.000	0.000	0.000
9	B	23	ASP	-1	-0.808	-0.917	16.398	-0.319	-0.319	0.000	0.000	0.000	0.000
10	B	24	GLY	0	-0.003	-0.003	15.680	-0.038	-0.038	0.000	0.000	0.000	0.000
11	B	25	LYS	1	0.778	0.893	14.424	0.146	0.146	0.000	0.000	0.000	0.000
12	B	26	ALA	0	0.033	0.009	17.871	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	27	ILE	0	-0.036	-0.013	18.426	0.024	0.024	0.000	0.000	0.000	0.000
14	B	28	LYS	1	0.953	0.981	22.148	0.031	0.031	0.000	0.000	0.000	0.000
15	B	29	LYS	1	0.888	0.944	24.396	0.006	0.006	0.000	0.000	0.000	0.000
16	B	30	VAL	0	0.000	0.002	23.776	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	31	ALA	0	-0.016	-0.011	24.345	0.016	0.016	0.000	0.000	0.000	0.000
18	B	32	LEU	0	-0.006	0.027	24.685	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	33	LEU	0	0.009	-0.007	21.093	0.020	0.020	0.000	0.000	0.000	0.000
20	B	34	GLY	0	-0.019	-0.008	25.487	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	35	GLU	-1	-0.815	-0.913	25.496	0.002	0.002	0.000	0.000	0.000	0.000
22	B	36	GLU	-1	-0.842	-0.907	22.182	-0.120	-0.120	0.000	0.000	0.000	0.000
23	B	37	TYR	0	0.036	0.028	24.668	-0.013	-0.013	0.000	0.000	0.000	0.000
24	B	38	VAL	0	0.027	-0.001	26.732	0.013	0.013	0.000	0.000	0.000	0.000
25	B	39	GLY	0	-0.028	-0.014	29.113	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	40	MET	0	-0.017	0.035	30.633	0.006	0.006	0.000	0.000	0.000	0.000
27	B	41	ARG	1	0.824	0.879	31.752	0.026	0.026	0.000	0.000	0.000	0.000
28	B	42	PRO	0	0.053	0.041	33.744	0.000	0.000	0.000	0.000	0.000	0.000
29	B	43	THR	0	-0.088	-0.050	36.206	0.007	0.007	0.000	0.000	0.000	0.000
30	B	44	MET	0	-0.027	-0.010	34.327	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	45	HIS	0	-0.002	-0.014	38.079	0.001	0.001	0.000	0.000	0.000	0.000
32	B	46	VAL	0	-0.007	0.027	35.857	0.000	0.000	0.000	0.000	0.000	0.000
33	B	47	ARG	1	0.817	0.874	38.658	0.021	0.021	0.000	0.000	0.000	0.000
34	B	48	VAL	0	0.005	-0.013	35.512	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	49	GLY	0	0.018	0.010	37.603	0.003	0.003	0.000	0.000	0.000	0.000
36	B	50	ASP	-1	-0.813	-0.876	38.867	-0.024	-0.024	0.000	0.000	0.000	0.000
37	B	51	GLU	-1	-0.777	-0.877	37.567	-0.030	-0.030	0.000	0.000	0.000	0.000
38	B	52	VAL	0	-0.087	-0.054	33.643	0.001	0.001	0.000	0.000	0.000	0.000
39	B	53	LYS	1	0.863	0.932	35.542	0.058	0.058	0.000	0.000	0.000	0.000
40	B	54	LYS	1	0.835	0.914	30.808	0.121	0.121	0.000	0.000	0.000	0.000
41	B	55	ALA	0	0.001	-0.026	32.610	0.002	0.002	0.000	0.000	0.000	0.000
42	B	56	GLN	0	0.024	0.039	34.095	0.002	0.002	0.000	0.000	0.000	0.000
43	B	57	ILE	0	0.002	0.000	34.872	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	58	LEU	0	0.010	0.008	31.174	0.005	0.005	0.000	0.000	0.000	0.000
45	B	59	PHE	0	-0.037	-0.049	30.026	0.009	0.009	0.000	0.000	0.000	0.000
46	B	60	GLU	-1	-0.736	-0.849	35.681	-0.052	-0.052	0.000	0.000	0.000	0.000
47	B	61	ASP	-1	-0.780	-0.894	35.067	-0.039	-0.039	0.000	0.000	0.000	0.000
48	B	62	LYS	1	0.886	0.940	36.934	0.022	0.022	0.000	0.000	0.000	0.000
49	B	63	LYS	1	0.845	0.910	36.849	0.027	0.027	0.000	0.000	0.000	0.000
50	B	64	ASN	0	-0.013	0.002	34.707	0.001	0.001	0.000	0.000	0.000	0.000
51	B	65	PRO	0	0.027	0.006	38.167	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	66	GLY	0	0.080	0.051	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	67	VAL	0	-0.024	-0.014	33.549	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	68	LYS	1	0.847	0.932	35.789	0.058	0.058	0.000	0.000	0.000	0.000
55	B	69	PHE	0	-0.046	-0.026	29.881	-0.007	-0.007	0.000	0.000	0.000	0.000
56	B	70	THR	0	0.005	-0.011	31.311	0.007	0.007	0.000	0.000	0.000	0.000
57	B	71	SER	0	0.011	-0.005	30.281	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	72	PRO	0	-0.004	-0.006	26.141	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	73	VAL	0	-0.030	-0.008	27.136	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	74	SER	0	0.035	0.033	30.040	0.007	0.007	0.000	0.000	0.000	0.000
61	B	75	GLY	0	0.027	-0.004	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	76	LYS	1	0.805	0.900	33.249	0.026	0.026	0.000	0.000	0.000	0.000
63	B	77	VAL	0	-0.039	-0.019	33.143	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	78	VAL	0	0.002	0.004	30.353	0.004	0.004	0.000	0.000	0.000	0.000
65	B	79	GLU	-1	-0.777	-0.876	27.982	0.014	0.014	0.000	0.000	0.000	0.000
66	B	80	ILE	0	-0.034	-0.016	31.829	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	81	ASN	0	-0.038	-0.013	27.840	0.011	0.011	0.000	0.000	0.000	0.000
68	B	82	ARG	1	0.864	0.911	30.910	0.000	0.000	0.000	0.000	0.000	0.000
69	B	83	GLY	0	0.072	0.053	30.956	0.007	0.007	0.000	0.000	0.000	0.000
70	B	84	ALA	0	0.031	0.003	31.852	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	85	LYS	1	0.936	0.951	33.948	-0.019	-0.019	0.000	0.000	0.000	0.000
72	B	86	ARG	1	0.981	1.002	35.748	-0.013	-0.013	0.000	0.000	0.000	0.000
73	B	87	VAL	0	-0.008	0.017	30.746	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	88	LEU	0	0.003	-0.002	30.387	0.005	0.005	0.000	0.000	0.000	0.000
75	B	89	GLN	0	-0.070	-0.047	26.973	0.003	0.003	0.000	0.000	0.000	0.000
76	B	90	SER	0	0.022	-0.015	25.856	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	91	VAL	0	-0.051	-0.011	27.985	0.009	0.009	0.000	0.000	0.000	0.000
78	B	92	VAL	0	-0.048	-0.019	26.726	-0.011	-0.011	0.000	0.000	0.000	0.000
79	B	93	ILE	0	0.014	0.006	28.560	0.007	0.007	0.000	0.000	0.000	0.000
80	B	94	GLU	-1	-0.942	-0.973	28.505	-0.024	-0.024	0.000	0.000	0.000	0.000
81	B	95	VAL	0	-0.019	-0.014	26.631	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	96	ALA	0	0.000	-0.010	29.925	0.005	0.005	0.000	0.000	0.000	0.000
83	B	97	GLY	0	0.002	0.018	33.321	0.000	0.000	0.000	0.000	0.000	0.000
84	B	98	ASP	-1	-0.905	-0.965	32.810	-0.085	-0.085	0.000	0.000	0.000	0.000
85	B	99	ASP	-1	-0.810	-0.875	34.328	-0.066	-0.066	0.000	0.000	0.000	0.000
86	B	100	GLN	0	-0.004	-0.039	35.360	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	101	VAL	0	-0.038	-0.008	36.898	0.007	0.007	0.000	0.000	0.000	0.000
88	B	102	THR	0	-0.014	-0.003	37.220	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	103	PHE	0	-0.061	-0.044	36.047	0.004	0.004	0.000	0.000	0.000	0.000
90	B	104	ASP	-1	-0.894	-0.936	40.415	-0.075	-0.075	0.000	0.000	0.000	0.000
91	B	105	LYS	1	0.797	0.897	39.883	0.099	0.099	0.000	0.000	0.000	0.000
92	B	106	PHE	0	-0.012	-0.015	40.236	0.006	0.006	0.000	0.000	0.000	0.000
93	B	107	GLU	-1	-0.819	-0.891	40.329	-0.106	-0.106	0.000	0.000	0.000	0.000
94	B	108	ALA	0	0.037	0.000	37.639	0.001	0.001	0.000	0.000	0.000	0.000
95	B	109	ASN	0	-0.037	-0.025	39.082	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	110	GLN	0	0.070	0.039	41.987	0.002	0.002	0.000	0.000	0.000	0.000
97	B	111	LEU	0	0.000	0.024	36.233	0.003	0.003	0.000	0.000	0.000	0.000
98	B	112	ALA	0	0.009	0.007	39.640	0.001	0.001	0.000	0.000	0.000	0.000
99	B	113	SER	0	-0.103	-0.061	40.692	0.005	0.005	0.000	0.000	0.000	0.000
100	B	114	LEU	0	-0.013	0.016	39.651	0.005	0.005	0.000	0.000	0.000	0.000
101	B	115	ASN	0	0.007	-0.006	43.337	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	116	ARG	1	0.970	0.984	40.721	0.081	0.081	0.000	0.000	0.000	0.000
103	B	117	ASP	-1	-0.814	-0.911	41.221	-0.072	-0.072	0.000	0.000	0.000	0.000
104	B	118	ALA	0	-0.004	0.017	42.897	0.001	0.001	0.000	0.000	0.000	0.000
105	B	119	ILE	0	-0.010	0.000	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	120	LYS	1	0.798	0.897	38.080	0.068	0.068	0.000	0.000	0.000	0.000
107	B	121	THR	0	-0.005	-0.017	38.489	0.000	0.000	0.000	0.000	0.000	0.000
108	B	122	GLN	0	0.000	-0.002	37.545	0.004	0.004	0.000	0.000	0.000	0.000
109	B	123	LEU	0	-0.009	0.005	32.749	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	124	VAL	0	-0.045	-0.016	34.688	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	125	GLU	-1	-0.857	-0.946	36.359	-0.062	-0.062	0.000	0.000	0.000	0.000
112	B	126	SER	0	0.000	0.000	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	127	GLY	0	0.007	0.013	32.781	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	128	LEU	0	-0.019	0.008	28.156	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	129	TRP	0	0.016	-0.003	30.203	-0.012	-0.012	0.000	0.000	0.000	0.000
116	B	130	THR	0	-0.039	-0.034	28.350	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	131	ALA	0	-0.017	0.003	26.310	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	132	PHE	0	-0.019	-0.002	26.476	-0.014	-0.014	0.000	0.000	0.000	0.000
119	B	133	ARG	1	0.909	0.951	21.524	0.171	0.171	0.000	0.000	0.000	0.000
120	B	134	THR	0	-0.015	-0.016	28.699	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	135	ARG	1	0.897	0.967	24.765	0.159	0.159	0.000	0.000	0.000	0.000
122	B	136	PRO	0	0.050	0.025	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	137	PHE	0	0.044	0.001	30.720	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	138	SER	0	-0.040	-0.010	25.830	0.000	0.000	0.000	0.000	0.000	0.000
125	B	139	LYS	1	0.891	0.958	27.831	0.056	0.056	0.000	0.000	0.000	0.000
126	B	140	VAL	0	0.039	0.033	29.615	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	141	PRO	0	0.016	0.011	31.457	0.008	0.008	0.000	0.000	0.000	0.000
128	B	142	ALA	0	0.038	0.034	34.548	0.001	0.001	0.000	0.000	0.000	0.000
129	B	143	ILE	0	0.029	0.024	37.962	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	144	ASP	-1	-0.878	-0.938	39.691	-0.058	-0.058	0.000	0.000	0.000	0.000
131	B	145	SER	0	-0.069	-0.046	38.774	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	146	THR	0	0.012	-0.017	39.129	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	147	SER	0	0.006	-0.017	35.912	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	148	GLU	-1	-0.904	-0.926	37.930	-0.087	-0.087	0.000	0.000	0.000	0.000
135	B	149	ALA	0	-0.001	0.001	33.690	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	150	ILE	0	0.024	0.022	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	151	PHE	0	-0.034	-0.040	27.290	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	152	VAL	0	0.046	0.027	25.585	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	153	THR	0	-0.041	-0.021	21.157	0.000	0.000	0.000	0.000	0.000	0.000
140	B	154	ALA	0	0.017	-0.004	21.546	-0.018	-0.018	0.000	0.000	0.000	0.000
141	B	155	MET	0	-0.063	-0.024	18.560	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	156	ASP	-1	-0.807	-0.892	13.884	-0.596	-0.596	0.000	0.000	0.000	0.000
143	B	157	THR	0	0.002	-0.015	14.934	0.004	0.004	0.000	0.000	0.000	0.000
144	B	158	ASN	0	-0.045	-0.008	10.167	0.107	0.107	0.000	0.000	0.000	0.000
145	B	159	PRO	0	0.037	0.007	7.367	-0.165	-0.165	0.000	0.000	0.000	0.000
146	B	160	LEU	0	-0.026	-0.021	2.723	-1.044	-0.161	0.415	-0.451	-0.848	-0.002
147	B	161	ALA	0	0.048	0.066	6.326	0.109	0.109	0.000	0.000	0.000	0.000
148	B	162	ALA	0	0.025	0.001	9.979	-0.211	-0.211	0.000	0.000	0.000	0.000
149	B	163	GLU	-1	-0.902	-0.952	12.459	-0.587	-0.587	0.000	0.000	0.000	0.000
150	B	164	PRO	0	-0.039	-0.017	15.093	0.044	0.044	0.000	0.000	0.000	0.000
151	B	165	THR	0	0.001	-0.014	18.477	0.060	0.060	0.000	0.000	0.000	0.000
152	B	166	VAL	0	0.000	0.016	16.049	0.052	0.052	0.000	0.000	0.000	0.000
153	B	167	VAL	0	0.021	0.005	17.387	0.040	0.040	0.000	0.000	0.000	0.000
154	B	168	ILE	0	-0.006	-0.009	20.121	0.044	0.044	0.000	0.000	0.000	0.000
155	B	169	ASN	0	-0.049	-0.025	22.199	0.051	0.051	0.000	0.000	0.000	0.000
156	B	170	GLU	-1	-0.796	-0.857	21.001	-0.357	-0.357	0.000	0.000	0.000	0.000
157	B	171	GLN	0	-0.016	-0.006	24.270	0.039	0.039	0.000	0.000	0.000	0.000
158	B	172	SER	0	-0.011	-0.021	26.495	0.011	0.011	0.000	0.000	0.000	0.000
159	B	173	GLU	-1	-0.920	-0.953	28.337	-0.152	-0.152	0.000	0.000	0.000	0.000
160	B	174	ALA	0	0.034	0.023	28.432	0.008	0.008	0.000	0.000	0.000	0.000
161	B	175	PHE	0	0.006	-0.016	25.209	0.002	0.002	0.000	0.000	0.000	0.000
162	B	176	VAL	0	-0.012	-0.008	28.425	0.007	0.007	0.000	0.000	0.000	0.000
163	B	177	ALA	0	0.054	0.030	31.803	0.009	0.009	0.000	0.000	0.000	0.000
164	B	178	GLY	0	0.053	0.024	30.564	0.009	0.009	0.000	0.000	0.000	0.000
165	B	179	LEU	0	-0.076	-0.042	28.928	0.008	0.008	0.000	0.000	0.000	0.000
166	B	180	ASP	-1	-0.767	-0.851	32.266	-0.128	-0.128	0.000	0.000	0.000	0.000
167	B	181	VAL	0	0.034	0.045	34.360	0.009	0.009	0.000	0.000	0.000	0.000
168	B	182	LEU	0	-0.039	-0.037	29.978	0.006	0.006	0.000	0.000	0.000	0.000
169	B	183	SER	0	-0.085	-0.057	34.653	0.008	0.008	0.000	0.000	0.000	0.000
170	B	184	ALA	0	0.077	0.055	37.362	0.006	0.006	0.000	0.000	0.000	0.000
171	B	185	LEU	0	-0.037	-0.012	34.231	0.006	0.006	0.000	0.000	0.000	0.000
172	B	186	THR	0	-0.053	-0.035	36.210	0.007	0.007	0.000	0.000	0.000	0.000
173	B	187	THR	0	-0.064	-0.060	37.956	0.006	0.006	0.000	0.000	0.000	0.000
174	B	188	GLY	0	0.024	0.014	39.276	0.005	0.005	0.000	0.000	0.000	0.000
175	B	189	LYS	1	0.829	0.900	36.092	0.106	0.106	0.000	0.000	0.000	0.000
176	B	190	VAL	0	0.007	0.019	31.202	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	191	TYR	0	-0.016	-0.013	30.242	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	192	VAL	0	0.055	0.024	26.413	-0.011	-0.011	0.000	0.000	0.000	0.000
179	B	193	CYS	0	-0.060	-0.021	24.626	0.006	0.006	0.000	0.000	0.000	0.000
180	B	194	LYS	1	0.871	0.932	22.445	0.238	0.238	0.000	0.000	0.000	0.000
181	B	195	LYS	1	0.974	0.963	15.916	0.581	0.581	0.000	0.000	0.000	0.000
182	B	196	GLY	0	0.018	-0.004	21.948	0.015	0.015	0.000	0.000	0.000	0.000
183	B	197	THR	0	-0.006	0.010	20.379	0.025	0.025	0.000	0.000	0.000	0.000
184	B	198	SER	0	0.010	0.010	23.563	0.016	0.016	0.000	0.000	0.000	0.000
185	B	199	LEU	0	0.008	-0.006	22.599	-0.028	-0.028	0.000	0.000	0.000	0.000
186	B	200	PRO	0	0.006	0.014	26.572	0.019	0.019	0.000	0.000	0.000	0.000
187	B	201	ARG	1	0.815	0.895	29.459	0.158	0.158	0.000	0.000	0.000	0.000
188	B	202	SER	0	0.005	-0.020	32.171	0.010	0.010	0.000	0.000	0.000	0.000
189	B	203	GLN	0	-0.024	-0.025	34.408	0.004	0.004	0.000	0.000	0.000	0.000
190	B	204	GLN	0	-0.012	0.002	37.466	0.011	0.011	0.000	0.000	0.000	0.000
191	B	205	PRO	0	0.008	-0.001	38.063	-0.005	-0.005	0.000	0.000	0.000	0.000
192	B	206	ASN	0	-0.053	-0.028	38.667	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	207	VAL	0	0.025	0.020	32.717	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	208	GLU	-1	-0.814	-0.899	33.545	-0.124	-0.124	0.000	0.000	0.000	0.000
195	B	209	GLU	-1	-0.829	-0.898	29.169	-0.216	-0.216	0.000	0.000	0.000	0.000
196	B	210	HIS	1	0.773	0.881	28.497	0.170	0.170	0.000	0.000	0.000	0.000
197	B	211	VAL	0	0.048	0.028	25.517	-0.015	-0.015	0.000	0.000	0.000	0.000
198	B	212	PHE	0	-0.019	-0.013	22.717	0.020	0.020	0.000	0.000	0.000	0.000
199	B	213	ASP	-1	-0.815	-0.914	20.901	-0.324	-0.324	0.000	0.000	0.000	0.000
200	B	214	GLY	0	0.003	0.043	17.931	0.021	0.021	0.000	0.000	0.000	0.000
201	B	215	PRO	0	-0.062	-0.047	13.287	-0.040	-0.040	0.000	0.000	0.000	0.000
202	B	216	HIS	0	-0.005	-0.017	15.439	-0.039	-0.039	0.000	0.000	0.000	0.000
203	B	217	PRO	0	-0.038	-0.009	14.539	0.008	0.008	0.000	0.000	0.000	0.000
204	B	218	ALA	0	0.017	0.011	16.196	0.021	0.021	0.000	0.000	0.000	0.000
205	B	232	SER	0	-0.042	-0.030	34.132	0.002	0.002	0.000	0.000	0.000	0.000
206	B	233	ALA	0	-0.041	-0.045	35.048	0.002	0.002	0.000	0.000	0.000	0.000
207	B	234	ASP	-1	-0.886	-0.931	37.481	-0.053	-0.053	0.000	0.000	0.000	0.000
208	B	235	HIS	0	0.064	0.035	38.734	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	236	VAL	0	-0.048	-0.016	34.379	-0.006	-0.006	0.000	0.000	0.000	0.000
210	B	237	ALA	0	0.039	0.051	32.031	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	238	TRP	0	0.021	0.004	31.311	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	239	SER	0	-0.085	-0.044	26.091	-0.010	-0.010	0.000	0.000	0.000	0.000
213	B	240	ILE	0	0.047	0.028	25.633	0.006	0.006	0.000	0.000	0.000	0.000
214	B	241	ASN	0	-0.022	-0.014	20.668	-0.028	-0.028	0.000	0.000	0.000	0.000
215	B	242	TYR	0	0.105	0.030	16.139	0.023	0.023	0.000	0.000	0.000	0.000
216	B	243	GLN	0	0.028	0.004	16.944	0.047	0.047	0.000	0.000	0.000	0.000
217	B	244	ASP	-1	-0.721	-0.804	22.395	-0.197	-0.197	0.000	0.000	0.000	0.000
218	B	245	VAL	0	-0.017	0.000	25.140	0.017	0.017	0.000	0.000	0.000	0.000
219	B	246	ILE	0	-0.012	-0.001	23.235	0.011	0.011	0.000	0.000	0.000	0.000
220	B	247	ALA	0	0.003	0.002	26.315	0.013	0.013	0.000	0.000	0.000	0.000
221	B	248	VAL	0	-0.001	-0.012	28.035	0.015	0.015	0.000	0.000	0.000	0.000
222	B	249	GLY	0	0.031	0.014	30.247	0.011	0.011	0.000	0.000	0.000	0.000
223	B	250	GLN	0	-0.022	-0.029	29.115	0.021	0.021	0.000	0.000	0.000	0.000
224	B	251	LEU	0	-0.078	-0.009	32.076	0.008	0.008	0.000	0.000	0.000	0.000
225	B	252	PHE	0	0.011	0.009	33.997	0.009	0.009	0.000	0.000	0.000	0.000
226	B	253	LEU	0	0.007	0.013	33.799	0.005	0.005	0.000	0.000	0.000	0.000
227	B	254	THR	0	-0.049	-0.042	34.265	0.006	0.006	0.000	0.000	0.000	0.000
228	B	255	GLY	0	0.102	0.049	36.943	0.003	0.003	0.000	0.000	0.000	0.000
229	B	256	GLU	-1	-0.844	-0.908	33.840	-0.109	-0.109	0.000	0.000	0.000	0.000
230	B	257	LEU	0	-0.003	0.000	30.088	-0.008	-0.008	0.000	0.000	0.000	0.000
231	B	258	TYR	0	0.010	0.009	24.448	0.004	0.004	0.000	0.000	0.000	0.000
232	B	259	THR	0	0.006	-0.018	26.190	-0.008	-0.008	0.000	0.000	0.000	0.000
233	B	260	GLN	0	0.036	0.021	23.245	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	261	ARG	1	0.808	0.872	19.148	0.266	0.266	0.000	0.000	0.000	0.000
235	B	262	VAL	0	0.014	0.009	15.471	0.001	0.001	0.000	0.000	0.000	0.000
236	B	263	VAL	0	-0.016	0.006	12.934	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	264	SER	0	-0.036	-0.027	7.832	-0.091	-0.091	0.000	0.000	0.000	0.000
238	B	265	LEU	0	0.019	0.023	8.209	0.105	0.105	0.000	0.000	0.000	0.000
239	B	266	ALA	0	0.031	-0.002	4.081	-0.618	-0.490	-0.001	-0.039	-0.087	0.000
240	B	267	GLY	0	0.033	0.009	2.226	-0.097	0.015	1.779	-0.905	-0.986	0.000
241	B	268	PRO	0	-0.017	-0.032	2.591	-0.732	0.648	1.825	-0.731	-2.474	-0.014
242	B	269	VAL	0	0.014	0.019	4.051	-1.940	-1.869	0.019	-0.025	-0.064	0.001
243	B	270	VAL	0	-0.011	0.020	4.145	-0.719	-0.665	-0.001	-0.016	-0.037	0.000
244	B	271	ASN	0	0.007	-0.003	5.101	-0.128	-0.017	-0.001	-0.003	-0.107	0.000
245	B	272	LYS	1	0.819	0.896	7.188	0.212	0.212	0.000	0.000	0.000	0.000
246	B	273	PRO	0	0.034	0.039	3.128	-0.009	0.252	0.054	-0.084	-0.230	0.000
247	B	274	ARG	1	0.810	0.883	5.760	0.580	0.580	0.000	0.000	0.000	0.000
248	B	275	LEU	0	0.002	0.024	8.906	0.030	0.030	0.000	0.000	0.000	0.000
249	B	276	VAL	0	-0.017	-0.007	11.539	0.101	0.101	0.000	0.000	0.000	0.000
250	B	277	ARG	1	0.812	0.875	14.069	0.362	0.362	0.000	0.000	0.000	0.000
251	B	278	THR	0	-0.014	-0.018	16.820	0.034	0.034	0.000	0.000	0.000	0.000
252	B	279	VAL	0	0.025	0.019	19.070	0.001	0.001	0.000	0.000	0.000	0.000
253	B	280	MET	0	0.004	-0.001	21.058	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	281	GLY	0	0.066	0.036	21.571	0.017	0.017	0.000	0.000	0.000	0.000
255	B	282	ALA	0	-0.017	-0.006	19.171	0.026	0.026	0.000	0.000	0.000	0.000
256	B	283	SER	0	-0.020	-0.007	19.565	0.005	0.005	0.000	0.000	0.000	0.000
257	B	284	LEU	0	0.018	-0.010	14.560	-0.008	-0.008	0.000	0.000	0.000	0.000
258	B	285	GLU	-1	-0.895	-0.960	15.540	0.115	0.115	0.000	0.000	0.000	0.000
259	B	286	GLN	0	-0.004	-0.010	17.151	-0.003	-0.003	0.000	0.000	0.000	0.000
260	B	287	LEU	0	-0.007	0.005	14.014	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	288	VAL	0	-0.024	-0.020	11.371	-0.060	-0.060	0.000	0.000	0.000	0.000
262	B	289	ASP	-1	-0.834	-0.893	13.281	0.099	0.099	0.000	0.000	0.000	0.000
263	B	290	SER	0	-0.002	-0.019	14.967	-0.039	-0.039	0.000	0.000	0.000	0.000
264	B	291	GLU	-1	-0.827	-0.885	10.265	-0.359	-0.359	0.000	0.000	0.000	0.000
265	B	292	ILE	0	-0.050	-0.017	8.550	-0.030	-0.030	0.000	0.000	0.000	0.000
266	B	293	MET	0	-0.005	0.002	7.173	-0.139	-0.139	0.000	0.000	0.000	0.000
267	B	294	PRO	0	-0.022	-0.006	10.934	0.017	0.017	0.000	0.000	0.000	0.000
268	B	295	GLY	0	0.037	0.009	14.101	0.064	0.064	0.000	0.000	0.000	0.000
269	B	296	GLU	-1	-0.917	-0.939	14.863	0.580	0.580	0.000	0.000	0.000	0.000
270	B	297	VAL	0	-0.002	-0.018	10.974	0.187	0.187	0.000	0.000	0.000	0.000
271	B	298	ARG	1	0.767	0.853	11.503	-0.582	-0.582	0.000	0.000	0.000	0.000
272	B	299	ILE	0	0.057	0.036	10.731	0.093	0.093	0.000	0.000	0.000	0.000
273	B	300	ILE	0	-0.048	-0.027	10.076	0.014	0.014	0.000	0.000	0.000	0.000
274	B	301	SER	0	0.023	0.001	11.526	-0.114	-0.114	0.000	0.000	0.000	0.000
275	B	302	GLY	0	0.047	0.016	12.805	0.051	0.051	0.000	0.000	0.000	0.000
276	B	303	SER	0	0.004	0.005	9.455	-0.030	-0.030	0.000	0.000	0.000	0.000
277	B	304	VAL	0	0.026	-0.013	6.305	0.124	0.124	0.000	0.000	0.000	0.000
278	B	305	LEU	0	-0.015	-0.004	9.508	0.106	0.106	0.000	0.000	0.000	0.000
279	B	306	SER	0	-0.071	-0.036	12.569	0.004	0.004	0.000	0.000	0.000	0.000
280	B	307	GLY	0	-0.001	0.020	13.381	-0.009	-0.009	0.000	0.000	0.000	0.000
281	B	308	THR	0	-0.029	-0.020	14.532	0.050	0.050	0.000	0.000	0.000	0.000
282	B	309	LYS	1	0.897	0.925	15.339	-0.248	-0.248	0.000	0.000	0.000	0.000
283	B	310	ALA	0	0.016	0.034	15.260	-0.020	-0.020	0.000	0.000	0.000	0.000
284	B	311	THR	0	0.025	-0.007	16.999	0.065	0.065	0.000	0.000	0.000	0.000
285	B	312	GLY	0	0.074	0.046	19.827	-0.015	-0.015	0.000	0.000	0.000	0.000
286	B	313	PRO	0	0.019	0.022	23.206	-0.014	-0.014	0.000	0.000	0.000	0.000
287	B	314	HIS	1	0.837	0.895	21.102	-0.041	-0.041	0.000	0.000	0.000	0.000
288	B	315	ALA	0	-0.009	0.017	18.883	-0.009	-0.009	0.000	0.000	0.000	0.000
289	B	316	TYR	0	-0.004	-0.012	19.604	-0.005	-0.005	0.000	0.000	0.000	0.000
290	B	317	LEU	0	-0.037	-0.008	15.804	0.002	0.002	0.000	0.000	0.000	0.000
291	B	318	GLY	0	0.012	0.012	18.157	0.009	0.009	0.000	0.000	0.000	0.000
292	B	319	ARG	1	0.794	0.858	19.644	0.135	0.135	0.000	0.000	0.000	0.000
293	B	320	TYR	0	-0.088	-0.057	20.483	-0.012	-0.012	0.000	0.000	0.000	0.000
294	B	321	HIS	0	0.001	0.030	15.168	-0.028	-0.028	0.000	0.000	0.000	0.000
295	B	322	LEU	0	0.021	0.008	15.122	0.017	0.017	0.000	0.000	0.000	0.000
296	B	323	GLN	0	-0.014	-0.012	7.184	0.007	0.007	0.000	0.000	0.000	0.000
297	B	324	VAL	0	0.000	0.003	9.958	0.177	0.177	0.000	0.000	0.000	0.000
298	B	325	SER	0	0.002	-0.006	6.847	-0.331	-0.331	0.000	0.000	0.000	0.000
299	B	326	VAL	0	-0.014	-0.014	6.302	0.156	0.156	0.000	0.000	0.000	0.000
300	B	327	LEU	0	-0.025	-0.012	6.079	0.847	0.847	0.000	0.000	0.000	0.000
301	B	328	ARG	1	0.989	0.993	8.141	-1.540	-1.540	0.000	0.000	0.000	0.000
302	B	329	GLU	-1	-0.827	-0.872	10.632	0.448	0.448	0.000	0.000	0.000	0.000
303	B	330	GLY	0	0.003	-0.003	14.047	0.045	0.045	0.000	0.000	0.000	0.000

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