FMO DATABASE

FMODB ID: GYQY1

Calculation Name: 1H7S-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H7S

Chain ID: B

ChEMBL ID:

UniProt ID: P54278

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	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4112303.363919
FMO2-HF: Nuclear repulsion	3993324.895862
FMO2-HF: Total energy	-118978.468058
FMO2-MP2: Total energy	-119319.134175

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:33:LEU)

Summations of interaction energy for fragment #1(B:33:LEU)

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.
-17.5	-12.817	14.967	-7.862	-11.789	-0.012

Interaction energy analysis for fragmet #1(B:33:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.021

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	35	LEU	0	0.070	0.034	3.659	-2.116	0.524	-0.010	-1.397	-1.233	0.006
4	B	36	SER	0	-0.037	-0.035	6.070	-0.100	-0.100	0.000	0.000	0.000	0.000
5	B	37	THR	0	0.053	0.027	1.618	-0.017	-2.312	9.394	-3.737	-3.362	-0.007
6	B	38	ALA	0	0.047	0.040	2.936	-2.107	-0.752	0.326	-0.435	-1.246	-0.002
7	B	39	VAL	0	0.002	-0.014	3.613	-0.596	-0.547	0.028	0.127	-0.204	0.000
8	B	40	LYS	1	0.860	0.937	6.323	-0.731	-0.731	0.000	0.000	0.000	0.000
9	B	41	GLU	-1	-0.864	-0.929	3.252	-6.750	-4.736	0.138	-1.062	-1.090	-0.009
10	B	42	LEU	0	-0.031	-0.015	6.421	0.022	0.022	0.000	0.000	0.000	0.000
11	B	43	VAL	0	-0.022	-0.009	8.451	0.071	0.071	0.000	0.000	0.000	0.000
12	B	44	GLU	-1	-0.906	-0.966	9.381	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	45	ASN	0	0.055	0.027	8.206	0.067	0.067	0.000	0.000	0.000	0.000
14	B	46	SER	0	-0.061	-0.044	11.807	0.033	0.033	0.000	0.000	0.000	0.000
15	B	47	LEU	0	-0.089	-0.055	14.260	0.039	0.039	0.000	0.000	0.000	0.000
16	B	48	ASP	-1	-0.877	-0.928	13.985	-0.251	-0.251	0.000	0.000	0.000	0.000
17	B	49	ALA	0	-0.066	-0.015	16.353	0.009	0.009	0.000	0.000	0.000	0.000
18	B	50	GLY	0	0.023	0.007	18.054	0.018	0.018	0.000	0.000	0.000	0.000
19	B	51	ALA	0	-0.051	-0.012	18.172	0.016	0.016	0.000	0.000	0.000	0.000
20	B	52	THR	0	0.014	-0.002	20.102	0.015	0.015	0.000	0.000	0.000	0.000
21	B	53	ASN	0	-0.072	-0.038	21.032	0.027	0.027	0.000	0.000	0.000	0.000
22	B	54	ILE	0	0.071	0.029	14.775	-0.022	-0.022	0.000	0.000	0.000	0.000
23	B	55	ASP	-1	-0.842	-0.892	17.337	-0.031	-0.031	0.000	0.000	0.000	0.000
24	B	56	LEU	0	0.027	0.015	11.540	-0.037	-0.037	0.000	0.000	0.000	0.000
25	B	57	LYS	1	0.882	0.933	15.050	0.182	0.182	0.000	0.000	0.000	0.000
26	B	58	LEU	0	0.010	-0.004	12.069	-0.027	-0.027	0.000	0.000	0.000	0.000
27	B	59	LYS	1	0.975	0.987	14.576	0.121	0.121	0.000	0.000	0.000	0.000
28	B	60	ASP	-1	-0.763	-0.896	14.824	0.018	0.018	0.000	0.000	0.000	0.000
29	B	61	TYR	0	-0.108	-0.065	14.228	0.021	0.021	0.000	0.000	0.000	0.000
30	B	62	GLY	0	0.032	0.008	10.820	0.071	0.071	0.000	0.000	0.000	0.000
31	B	63	VAL	0	-0.058	-0.025	10.300	-0.049	-0.049	0.000	0.000	0.000	0.000
32	B	64	ASP	-1	-0.894	-0.954	11.872	-0.174	-0.174	0.000	0.000	0.000	0.000
33	B	65	LEU	0	-0.036	-0.022	12.419	-0.051	-0.051	0.000	0.000	0.000	0.000
34	B	66	ILE	0	0.010	0.014	7.163	0.114	0.114	0.000	0.000	0.000	0.000
35	B	67	GLU	-1	-0.902	-0.948	10.790	-0.328	-0.328	0.000	0.000	0.000	0.000
36	B	68	VAL	0	0.023	0.026	10.544	0.087	0.087	0.000	0.000	0.000	0.000
37	B	69	SER	0	-0.032	-0.008	13.224	-0.055	-0.055	0.000	0.000	0.000	0.000
38	B	70	ASP	-1	-0.765	-0.862	15.699	-0.254	-0.254	0.000	0.000	0.000	0.000
39	B	71	ASN	0	-0.001	-0.020	18.102	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	72	GLY	0	0.042	0.016	19.290	0.020	0.020	0.000	0.000	0.000	0.000
41	B	73	CYS	0	-0.054	-0.043	20.298	0.005	0.005	0.000	0.000	0.000	0.000
42	B	74	GLY	0	-0.025	-0.004	19.295	0.010	0.010	0.000	0.000	0.000	0.000
43	B	75	VAL	0	0.012	-0.005	16.745	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	76	GLU	-1	-0.902	-0.947	19.936	-0.221	-0.221	0.000	0.000	0.000	0.000
45	B	77	GLU	-1	-0.923	-1.014	22.300	-0.231	-0.231	0.000	0.000	0.000	0.000
46	B	78	GLU	-1	-0.948	-0.968	23.609	-0.214	-0.214	0.000	0.000	0.000	0.000
47	B	79	ASN	0	0.010	-0.008	19.658	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	80	PHE	0	-0.026	0.016	18.576	-0.044	-0.044	0.000	0.000	0.000	0.000
49	B	81	GLU	-1	-0.923	-0.969	17.298	-0.380	-0.380	0.000	0.000	0.000	0.000
50	B	82	GLY	0	-0.034	-0.014	17.057	-0.020	-0.020	0.000	0.000	0.000	0.000
51	B	83	LEU	0	-0.054	-0.055	13.508	-0.076	-0.076	0.000	0.000	0.000	0.000
52	B	84	THR	0	-0.051	-0.070	10.665	-0.086	-0.086	0.000	0.000	0.000	0.000
53	B	85	LEU	0	-0.010	0.024	12.221	0.011	0.011	0.000	0.000	0.000	0.000
54	B	108	GLY	0	0.003	0.006	11.806	-0.016	-0.016	0.000	0.000	0.000	0.000
55	B	109	GLU	-1	-0.868	-0.943	9.054	-0.978	-0.978	0.000	0.000	0.000	0.000
56	B	110	ALA	0	0.031	0.025	5.778	-0.359	-0.359	0.000	0.000	0.000	0.000
57	B	111	LEU	0	0.031	0.004	5.289	-0.764	-0.764	0.000	0.000	0.000	0.000
58	B	112	SER	0	0.042	0.041	7.319	0.020	0.020	0.000	0.000	0.000	0.000
59	B	113	SER	0	-0.050	-0.030	3.003	-1.282	-0.677	0.076	-0.218	-0.464	-0.001
60	B	114	LEU	0	-0.007	-0.017	2.423	-0.485	0.337	0.493	-0.225	-1.090	-0.001
61	B	115	CYS	0	-0.019	0.008	4.277	0.556	0.579	-0.001	-0.009	-0.013	0.000
62	B	116	ALA	0	0.029	0.040	6.284	0.242	0.242	0.000	0.000	0.000	0.000
63	B	117	LEU	0	-0.062	-0.025	2.126	1.207	-0.907	4.404	-0.505	-1.785	0.001
64	B	118	SER	0	-0.071	-0.031	6.182	0.175	0.175	0.000	0.000	0.000	0.000
65	B	119	ASP	-1	-0.890	-0.938	8.253	-0.443	-0.443	0.000	0.000	0.000	0.000
66	B	120	VAL	0	0.041	0.016	7.970	0.015	0.015	0.000	0.000	0.000	0.000
67	B	121	THR	0	-0.041	-0.022	10.909	0.075	0.075	0.000	0.000	0.000	0.000
68	B	122	ILE	0	0.019	0.005	11.767	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	123	SER	0	-0.052	-0.009	15.325	0.048	0.048	0.000	0.000	0.000	0.000
70	B	124	THR	0	0.031	0.013	18.204	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	125	CYS	0	-0.012	-0.003	20.221	0.019	0.019	0.000	0.000	0.000	0.000
72	B	126	HIS	0	0.139	0.091	23.343	0.001	0.001	0.000	0.000	0.000	0.000
73	B	127	ALA	0	-0.018	-0.028	24.657	0.012	0.012	0.000	0.000	0.000	0.000
74	B	128	SER	0	-0.039	-0.004	27.763	0.008	0.008	0.000	0.000	0.000	0.000
75	B	129	ALA	0	0.005	0.009	27.296	0.003	0.003	0.000	0.000	0.000	0.000
76	B	130	LYS	1	0.915	0.952	29.221	0.120	0.120	0.000	0.000	0.000	0.000
77	B	131	VAL	0	-0.027	-0.011	28.047	0.008	0.008	0.000	0.000	0.000	0.000
78	B	132	GLY	0	0.062	0.024	24.711	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	133	THR	0	-0.033	-0.004	21.901	0.013	0.013	0.000	0.000	0.000	0.000
80	B	134	ARG	1	0.893	0.936	19.500	0.237	0.237	0.000	0.000	0.000	0.000
81	B	135	LEU	0	0.008	0.000	16.726	0.022	0.022	0.000	0.000	0.000	0.000
82	B	136	MET	0	-0.009	0.010	15.794	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	137	PHE	0	0.062	0.024	12.286	0.020	0.020	0.000	0.000	0.000	0.000
84	B	138	ASP	-1	-0.796	-0.884	13.618	-0.490	-0.490	0.000	0.000	0.000	0.000
85	B	139	HIS	1	0.845	0.884	10.091	0.529	0.529	0.000	0.000	0.000	0.000
86	B	140	ASN	0	-0.042	-0.010	10.748	-0.121	-0.121	0.000	0.000	0.000	0.000
87	B	141	GLY	0	0.052	0.021	11.931	-0.039	-0.039	0.000	0.000	0.000	0.000
88	B	142	LYS	1	0.961	1.025	12.507	0.356	0.356	0.000	0.000	0.000	0.000
89	B	143	ILE	0	0.012	0.004	16.183	0.003	0.003	0.000	0.000	0.000	0.000
90	B	144	ILE	0	-0.055	-0.017	16.562	0.035	0.035	0.000	0.000	0.000	0.000
91	B	145	GLN	0	-0.044	-0.034	19.409	0.035	0.035	0.000	0.000	0.000	0.000
92	B	146	LYS	1	0.952	0.987	20.169	0.212	0.212	0.000	0.000	0.000	0.000
93	B	147	THR	0	-0.035	-0.009	22.534	0.016	0.016	0.000	0.000	0.000	0.000
94	B	148	PRO	0	0.019	0.011	24.257	-0.013	-0.013	0.000	0.000	0.000	0.000
95	B	149	TYR	0	-0.034	-0.037	22.733	0.001	0.001	0.000	0.000	0.000	0.000
96	B	150	PRO	0	0.041	0.026	25.720	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	151	ARG	1	0.857	0.925	19.686	0.217	0.217	0.000	0.000	0.000	0.000
98	B	152	PRO	0	0.031	0.018	24.568	0.000	0.000	0.000	0.000	0.000	0.000
99	B	153	ARG	1	0.917	0.957	23.609	0.127	0.127	0.000	0.000	0.000	0.000
100	B	154	GLY	0	0.002	0.019	20.581	0.015	0.015	0.000	0.000	0.000	0.000
101	B	155	THR	0	0.009	-0.010	15.203	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	156	THR	0	-0.040	-0.008	15.786	0.035	0.035	0.000	0.000	0.000	0.000
103	B	157	VAL	0	0.033	0.026	9.641	-0.014	-0.014	0.000	0.000	0.000	0.000
104	B	158	SER	0	-0.040	-0.041	12.252	0.037	0.037	0.000	0.000	0.000	0.000
105	B	159	VAL	0	0.037	0.018	6.249	-0.043	-0.043	0.000	0.000	0.000	0.000
106	B	160	GLN	0	-0.008	-0.020	9.322	0.085	0.085	0.000	0.000	0.000	0.000
107	B	161	GLN	0	-0.002	-0.003	10.493	-0.019	-0.019	0.000	0.000	0.000	0.000
108	B	162	LEU	0	0.043	0.022	3.592	-0.422	-0.050	0.009	-0.067	-0.314	0.000
109	B	163	PHE	0	-0.013	-0.033	2.849	-0.956	0.135	0.111	-0.313	-0.889	0.001
110	B	164	SER	0	0.006	0.019	7.571	0.038	0.038	0.000	0.000	0.000	0.000
111	B	165	THR	0	-0.018	-0.015	8.365	0.063	0.063	0.000	0.000	0.000	0.000
112	B	166	LEU	0	-0.014	-0.006	6.772	0.026	0.026	0.000	0.000	0.000	0.000
113	B	167	PRO	0	0.060	0.023	10.205	0.059	0.059	0.000	0.000	0.000	0.000
114	B	168	VAL	0	0.029	0.021	11.289	0.042	0.042	0.000	0.000	0.000	0.000
115	B	169	ARG	1	0.918	0.963	4.656	-0.336	-0.215	-0.001	-0.021	-0.099	0.000
116	B	170	HIS	0	0.021	0.014	8.942	0.120	0.120	0.000	0.000	0.000	0.000
117	B	171	LYS	1	0.931	0.956	10.625	0.008	0.008	0.000	0.000	0.000	0.000
118	B	172	GLU	-1	-0.797	-0.888	10.174	0.371	0.371	0.000	0.000	0.000	0.000
119	B	173	PHE	0	-0.047	-0.013	8.827	0.144	0.144	0.000	0.000	0.000	0.000
120	B	174	GLN	0	0.052	0.016	10.648	0.048	0.048	0.000	0.000	0.000	0.000
121	B	175	ARG	1	0.823	0.892	13.993	-0.288	-0.288	0.000	0.000	0.000	0.000
122	B	176	ASN	0	-0.082	-0.023	11.769	-0.021	-0.021	0.000	0.000	0.000	0.000
123	B	177	ILE	0	0.092	0.050	12.201	0.104	0.104	0.000	0.000	0.000	0.000
124	B	178	LYS	1	0.982	0.997	13.948	-0.309	-0.309	0.000	0.000	0.000	0.000
125	B	179	LYS	1	0.944	0.961	12.850	-0.814	-0.814	0.000	0.000	0.000	0.000
126	B	180	GLU	-1	-0.891	-0.957	8.204	1.603	1.603	0.000	0.000	0.000	0.000
127	B	181	TYR	0	0.045	0.017	10.942	0.065	0.065	0.000	0.000	0.000	0.000
128	B	182	ALA	0	-0.019	-0.007	13.181	-0.016	-0.016	0.000	0.000	0.000	0.000
129	B	183	LYS	1	0.941	0.973	8.466	-1.985	-1.985	0.000	0.000	0.000	0.000
130	B	184	MET	0	0.014	0.013	9.214	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	185	VAL	0	-0.031	-0.009	10.855	-0.086	-0.086	0.000	0.000	0.000	0.000
132	B	186	GLN	0	-0.014	0.003	13.774	-0.061	-0.061	0.000	0.000	0.000	0.000
133	B	187	VAL	0	0.004	-0.005	9.143	-0.050	-0.050	0.000	0.000	0.000	0.000
134	B	188	LEU	0	0.010	0.004	12.341	-0.088	-0.088	0.000	0.000	0.000	0.000
135	B	189	HIS	0	0.041	0.004	14.071	-0.061	-0.061	0.000	0.000	0.000	0.000
136	B	190	ALA	0	0.002	0.011	14.844	-0.040	-0.040	0.000	0.000	0.000	0.000
137	B	191	TYR	0	0.065	0.013	11.052	0.001	0.001	0.000	0.000	0.000	0.000
138	B	192	CYS	0	-0.058	-0.012	16.375	-0.046	-0.046	0.000	0.000	0.000	0.000
139	B	193	ILE	0	-0.035	-0.021	19.204	-0.025	-0.025	0.000	0.000	0.000	0.000
140	B	194	ILE	0	-0.048	-0.016	17.965	-0.024	-0.024	0.000	0.000	0.000	0.000
141	B	195	SER	0	-0.006	-0.013	18.073	-0.026	-0.026	0.000	0.000	0.000	0.000
142	B	196	ALA	0	-0.049	-0.009	20.756	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	197	GLY	0	-0.026	-0.012	24.322	-0.010	-0.010	0.000	0.000	0.000	0.000
144	B	198	ILE	0	-0.009	-0.002	19.457	-0.014	-0.014	0.000	0.000	0.000	0.000
145	B	199	ARG	1	0.759	0.873	21.381	0.050	0.050	0.000	0.000	0.000	0.000
146	B	200	VAL	0	0.006	-0.001	16.800	-0.017	-0.017	0.000	0.000	0.000	0.000
147	B	201	SER	0	-0.023	-0.019	18.739	0.021	0.021	0.000	0.000	0.000	0.000
148	B	202	CYS	0	-0.001	0.016	15.539	0.002	0.002	0.000	0.000	0.000	0.000
149	B	203	THR	0	0.006	0.013	17.810	0.004	0.004	0.000	0.000	0.000	0.000
150	B	204	ASN	0	0.038	0.007	17.136	-0.020	-0.020	0.000	0.000	0.000	0.000
151	B	205	GLN	0	-0.076	-0.067	18.648	-0.011	-0.011	0.000	0.000	0.000	0.000
152	B	206	LEU	0	0.018	0.038	19.217	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	207	GLY	0	0.051	0.018	20.493	0.000	0.000	0.000	0.000	0.000	0.000
154	B	208	GLN	0	-0.022	0.004	22.433	-0.019	-0.019	0.000	0.000	0.000	0.000
155	B	209	GLY	0	-0.008	0.014	24.774	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	210	LYS	1	0.979	0.991	25.386	-0.028	-0.028	0.000	0.000	0.000	0.000
157	B	211	ARG	1	0.850	0.917	18.732	0.039	0.039	0.000	0.000	0.000	0.000
158	B	212	GLN	0	-0.037	-0.021	22.845	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	213	PRO	0	0.030	0.002	22.273	0.001	0.001	0.000	0.000	0.000	0.000
160	B	214	VAL	0	-0.053	-0.015	18.011	0.009	0.009	0.000	0.000	0.000	0.000
161	B	215	VAL	0	0.026	0.002	18.572	0.013	0.013	0.000	0.000	0.000	0.000
162	B	216	CYS	0	-0.026	-0.031	21.159	-0.023	-0.023	0.000	0.000	0.000	0.000
163	B	217	THR	0	0.028	0.042	21.503	0.001	0.001	0.000	0.000	0.000	0.000
164	B	218	GLY	0	0.022	-0.005	24.061	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	219	GLY	0	0.008	0.014	25.214	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	220	SER	0	-0.053	-0.084	26.210	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	221	PRO	0	0.048	0.017	26.984	0.004	0.004	0.000	0.000	0.000	0.000
168	B	222	SER	0	0.025	0.013	28.832	0.009	0.009	0.000	0.000	0.000	0.000
169	B	223	ILE	0	0.071	0.025	24.848	0.002	0.002	0.000	0.000	0.000	0.000
170	B	224	LYS	1	0.957	0.982	26.594	-0.069	-0.069	0.000	0.000	0.000	0.000
171	B	225	GLU	-1	-0.830	-0.849	29.121	0.045	0.045	0.000	0.000	0.000	0.000
172	B	226	ASN	0	0.015	0.008	23.658	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	227	ILE	0	-0.015	-0.003	24.851	0.010	0.010	0.000	0.000	0.000	0.000
174	B	228	GLY	0	-0.008	0.004	25.915	0.008	0.008	0.000	0.000	0.000	0.000
175	B	229	SER	0	-0.082	-0.035	25.372	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	230	VAL	0	-0.038	-0.005	21.293	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	231	PHE	0	-0.053	-0.038	21.306	0.009	0.009	0.000	0.000	0.000	0.000
178	B	232	GLY	0	0.036	0.028	26.309	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	233	GLN	0	0.046	-0.015	29.746	0.010	0.010	0.000	0.000	0.000	0.000
180	B	234	LYS	1	0.902	0.968	32.458	-0.091	-0.091	0.000	0.000	0.000	0.000
181	B	235	GLN	0	-0.013	-0.016	27.742	0.013	0.013	0.000	0.000	0.000	0.000
182	B	236	LEU	0	0.015	0.002	29.645	0.004	0.004	0.000	0.000	0.000	0.000
183	B	237	GLN	0	0.003	0.016	32.550	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	238	SER	0	-0.015	0.006	33.351	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	239	LEU	0	-0.051	-0.020	29.185	0.008	0.008	0.000	0.000	0.000	0.000
186	B	240	ILE	0	0.018	0.007	33.333	-0.010	-0.010	0.000	0.000	0.000	0.000
187	B	241	PRO	0	-0.023	-0.014	32.429	0.009	0.009	0.000	0.000	0.000	0.000
188	B	242	PHE	0	0.031	-0.006	28.072	0.000	0.000	0.000	0.000	0.000	0.000
189	B	243	VAL	0	-0.022	-0.029	32.758	-0.007	-0.007	0.000	0.000	0.000	0.000
190	B	244	GLN	0	-0.002	-0.012	33.011	0.005	0.005	0.000	0.000	0.000	0.000
191	B	245	LEU	0	-0.016	0.000	35.538	-0.007	-0.007	0.000	0.000	0.000	0.000
192	B	246	PRO	0	-0.007	-0.006	37.221	0.005	0.005	0.000	0.000	0.000	0.000
193	B	247	PRO	0	-0.019	-0.009	36.633	0.002	0.002	0.000	0.000	0.000	0.000
194	B	248	SER	0	0.041	0.011	38.535	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	249	ASP	-1	-0.823	-0.923	41.028	0.068	0.068	0.000	0.000	0.000	0.000
196	B	250	SER	0	0.053	0.026	42.211	0.001	0.001	0.000	0.000	0.000	0.000
197	B	251	VAL	0	-0.027	0.001	36.596	0.005	0.005	0.000	0.000	0.000	0.000
198	B	252	CYS	0	-0.046	-0.030	38.109	0.007	0.007	0.000	0.000	0.000	0.000
199	B	253	GLU	-1	-0.915	-0.953	39.023	0.077	0.077	0.000	0.000	0.000	0.000
200	B	254	GLU	-1	-0.918	-0.943	37.832	0.118	0.118	0.000	0.000	0.000	0.000
201	B	255	TYR	0	-0.125	-0.063	31.474	0.017	0.017	0.000	0.000	0.000	0.000
202	B	256	GLY	0	-0.042	-0.019	35.864	0.003	0.003	0.000	0.000	0.000	0.000
203	B	257	LEU	0	-0.083	-0.038	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	258	SER	0	0.002	-0.027	38.752	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	259	CYS	0	0.049	0.005	41.110	0.001	0.001	0.000	0.000	0.000	0.000
206	B	260	SER	0	0.017	0.009	42.924	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	261	ASP	-1	-0.809	-0.880	37.644	0.072	0.072	0.000	0.000	0.000	0.000
208	B	262	ALA	0	-0.027	-0.017	37.841	0.001	0.001	0.000	0.000	0.000	0.000
209	B	263	LEU	0	-0.026	-0.020	38.792	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	264	HIS	1	0.842	0.946	34.930	-0.076	-0.076	0.000	0.000	0.000	0.000
211	B	265	ASN	0	0.003	-0.006	33.590	0.009	0.009	0.000	0.000	0.000	0.000
212	B	266	LEU	0	0.054	0.033	31.014	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	267	PHE	0	-0.025	-0.009	26.689	0.003	0.003	0.000	0.000	0.000	0.000
214	B	268	TYR	0	-0.001	0.017	29.281	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	269	ILE	0	-0.044	-0.018	28.127	0.010	0.010	0.000	0.000	0.000	0.000
216	B	270	SER	0	-0.018	-0.012	27.797	-0.012	-0.012	0.000	0.000	0.000	0.000
217	B	271	GLY	0	0.036	0.003	27.229	0.015	0.015	0.000	0.000	0.000	0.000
218	B	272	PHE	0	-0.044	-0.037	27.607	-0.016	-0.016	0.000	0.000	0.000	0.000
219	B	273	ILE	0	0.030	0.024	28.063	0.019	0.019	0.000	0.000	0.000	0.000
220	B	274	SER	0	-0.006	0.010	30.263	-0.007	-0.007	0.000	0.000	0.000	0.000
221	B	275	GLN	0	0.058	0.040	32.356	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	276	CYS	0	0.030	0.032	35.315	0.005	0.005	0.000	0.000	0.000	0.000
223	B	277	THR	0	-0.003	0.001	37.005	0.000	0.000	0.000	0.000	0.000	0.000
224	B	278	HIS	0	0.044	0.004	38.222	0.009	0.009	0.000	0.000	0.000	0.000
225	B	279	GLY	0	0.001	-0.001	37.413	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	280	VAL	0	-0.037	-0.008	34.756	0.001	0.001	0.000	0.000	0.000	0.000
227	B	281	GLY	0	-0.001	0.012	32.263	0.004	0.004	0.000	0.000	0.000	0.000
228	B	282	ARG	1	0.790	0.862	25.910	-0.211	-0.211	0.000	0.000	0.000	0.000
229	B	283	SER	0	-0.001	-0.001	29.181	0.002	0.002	0.000	0.000	0.000	0.000
230	B	284	SER	0	-0.001	-0.006	23.665	0.013	0.013	0.000	0.000	0.000	0.000
231	B	285	THR	0	0.037	0.023	21.316	-0.022	-0.022	0.000	0.000	0.000	0.000
232	B	286	ASP	-1	-0.825	-0.895	20.998	0.294	0.294	0.000	0.000	0.000	0.000
233	B	287	ARG	1	0.870	0.940	20.983	-0.192	-0.192	0.000	0.000	0.000	0.000
234	B	288	GLN	0	-0.009	-0.015	21.114	-0.009	-0.009	0.000	0.000	0.000	0.000
235	B	289	PHE	0	-0.046	-0.026	17.557	0.042	0.042	0.000	0.000	0.000	0.000
236	B	290	PHE	0	0.058	0.021	18.899	-0.045	-0.045	0.000	0.000	0.000	0.000
237	B	291	PHE	0	-0.016	-0.023	17.649	0.040	0.040	0.000	0.000	0.000	0.000
238	B	292	ILE	0	0.076	0.050	18.748	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	293	ASN	0	0.012	-0.001	19.304	-0.006	-0.006	0.000	0.000	0.000	0.000
240	B	294	ARG	1	0.917	0.946	20.128	-0.091	-0.091	0.000	0.000	0.000	0.000
241	B	295	ARG	1	0.995	1.004	14.962	-0.117	-0.117	0.000	0.000	0.000	0.000
242	B	296	PRO	0	-0.024	-0.004	13.294	0.036	0.036	0.000	0.000	0.000	0.000
243	B	297	CYS	0	-0.076	-0.026	13.833	0.049	0.049	0.000	0.000	0.000	0.000
244	B	298	ASP	-1	-0.914	-0.966	14.976	0.578	0.578	0.000	0.000	0.000	0.000
245	B	299	PRO	0	0.044	0.042	16.497	0.018	0.018	0.000	0.000	0.000	0.000
246	B	300	ALA	0	0.079	0.024	19.107	-0.039	-0.039	0.000	0.000	0.000	0.000
247	B	301	LYS	1	0.930	0.962	20.683	-0.233	-0.233	0.000	0.000	0.000	0.000
248	B	302	VAL	0	0.069	0.040	22.926	-0.021	-0.021	0.000	0.000	0.000	0.000
249	B	303	CYS	0	-0.013	0.001	20.853	-0.031	-0.031	0.000	0.000	0.000	0.000
250	B	304	ARG	1	0.926	0.952	22.863	-0.324	-0.324	0.000	0.000	0.000	0.000
251	B	305	LEU	0	0.036	0.028	25.771	-0.015	-0.015	0.000	0.000	0.000	0.000
252	B	306	VAL	0	0.021	0.013	26.336	-0.016	-0.016	0.000	0.000	0.000	0.000
253	B	307	ASN	0	-0.031	-0.013	24.580	-0.026	-0.026	0.000	0.000	0.000	0.000
254	B	308	GLU	-1	-0.956	-0.983	28.738	0.195	0.195	0.000	0.000	0.000	0.000
255	B	309	VAL	0	0.035	0.005	31.426	-0.013	-0.013	0.000	0.000	0.000	0.000
256	B	310	TYR	0	-0.049	-0.034	31.405	-0.008	-0.008	0.000	0.000	0.000	0.000
257	B	311	HIS	1	0.853	0.920	29.783	-0.201	-0.201	0.000	0.000	0.000	0.000
258	B	312	MET	0	-0.080	-0.014	34.485	-0.009	-0.009	0.000	0.000	0.000	0.000
259	B	313	TYR	0	-0.029	-0.048	36.820	-0.005	-0.005	0.000	0.000	0.000	0.000
260	B	314	ASN	0	-0.077	-0.034	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	315	ARG	1	0.988	0.976	35.121	-0.100	-0.100	0.000	0.000	0.000	0.000
262	B	316	HIS	0	-0.018	-0.011	34.189	0.010	0.010	0.000	0.000	0.000	0.000
263	B	317	GLN	0	0.032	0.021	31.985	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	318	TYR	0	-0.034	-0.005	26.463	0.004	0.004	0.000	0.000	0.000	0.000
265	B	319	PRO	0	0.032	0.036	27.946	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	320	PHE	0	-0.009	-0.013	25.315	0.022	0.022	0.000	0.000	0.000	0.000
267	B	321	VAL	0	-0.003	-0.020	24.352	-0.014	-0.014	0.000	0.000	0.000	0.000
268	B	322	VAL	0	0.005	0.021	23.074	0.022	0.022	0.000	0.000	0.000	0.000
269	B	323	LEU	0	0.025	0.021	23.366	-0.021	-0.021	0.000	0.000	0.000	0.000
270	B	324	ASN	0	0.010	0.006	22.479	0.035	0.035	0.000	0.000	0.000	0.000
271	B	325	ILE	0	0.005	-0.005	23.208	-0.014	-0.014	0.000	0.000	0.000	0.000
272	B	326	SER	0	-0.026	-0.021	23.861	0.002	0.002	0.000	0.000	0.000	0.000
273	B	327	VAL	0	0.003	-0.004	24.615	0.000	0.000	0.000	0.000	0.000	0.000
274	B	328	ASP	-1	-0.795	-0.891	25.465	0.029	0.029	0.000	0.000	0.000	0.000
275	B	329	SER	0	-0.052	-0.038	23.931	0.008	0.008	0.000	0.000	0.000	0.000
276	B	330	GLU	-1	-0.894	-0.955	24.024	0.056	0.056	0.000	0.000	0.000	0.000
277	B	331	CYS	0	-0.032	0.005	26.267	0.010	0.010	0.000	0.000	0.000	0.000
278	B	332	VAL	0	-0.098	-0.045	19.750	0.032	0.032	0.000	0.000	0.000	0.000
279	B	333	ASP	-1	-0.949	-0.971	17.073	0.102	0.102	0.000	0.000	0.000	0.000
280	B	343	ILE	0	-0.042	-0.044	14.988	0.023	0.023	0.000	0.000	0.000	0.000
281	B	344	LEU	0	-0.007	0.011	16.759	0.002	0.002	0.000	0.000	0.000	0.000
282	B	345	LEU	0	0.010	-0.001	19.841	-0.023	-0.023	0.000	0.000	0.000	0.000
283	B	346	GLN	0	-0.001	0.011	23.358	0.002	0.002	0.000	0.000	0.000	0.000
284	B	347	GLU	-1	-0.829	-0.933	26.663	0.082	0.082	0.000	0.000	0.000	0.000
285	B	348	GLU	-1	-0.912	-0.967	24.052	0.248	0.248	0.000	0.000	0.000	0.000
286	B	349	LYS	1	0.929	0.951	27.963	-0.132	-0.132	0.000	0.000	0.000	0.000
287	B	350	LEU	0	0.063	0.046	31.106	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	351	LEU	0	0.002	0.014	25.757	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	352	LEU	0	-0.033	-0.028	27.033	0.003	0.003	0.000	0.000	0.000	0.000
290	B	353	ALA	0	0.047	0.026	30.556	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	354	VAL	0	0.008	0.012	32.430	-0.005	-0.005	0.000	0.000	0.000	0.000
292	B	355	LEU	0	-0.027	-0.005	27.418	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	356	LYS	1	0.871	0.922	31.740	-0.130	-0.130	0.000	0.000	0.000	0.000
294	B	357	THR	0	0.016	-0.004	33.972	-0.005	-0.005	0.000	0.000	0.000	0.000
295	B	358	SER	0	0.001	-0.008	33.906	-0.008	-0.008	0.000	0.000	0.000	0.000
296	B	359	LEU	0	-0.015	-0.017	30.451	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	360	ILE	0	-0.013	0.004	34.937	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	361	GLY	0	0.060	0.048	38.267	-0.004	-0.004	0.000	0.000	0.000	0.000
299	B	362	MET	0	-0.091	0.000	32.937	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	363	PHE	0	-0.061	-0.049	33.048	0.002	0.002	0.000	0.000	0.000	0.000
301	B	364	ASP	-1	-0.811	-0.862	38.973	0.091	0.091	0.000	0.000	0.000	0.000
302	B	365	SER	0	-0.119	-0.060	41.538	-0.004	-0.004	0.000	0.000	0.000	0.000

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