FMO DATABASE

FMODB ID: GNV61

Calculation Name: 3CMN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CMN

Chain ID: A

ChEMBL ID:

UniProt ID: A9WCA2

Base Structure: X-ray

Registration Date: 2023-03-14

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4764146.473631
FMO2-HF: Nuclear repulsion	4641666.270017
FMO2-HF: Total energy	-122480.203615
FMO2-MP2: Total energy	-122840.258925

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(A:43:LEU)

Summations of interaction energy for fragment #1(A:43: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.
-26.701	-14.638	11.337	-8.083	-15.32	-0.079

Interaction energy analysis for fragmet #1(A:43:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : 0.001

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	A	45	ASP	-1	-0.813	-0.895	3.801	0.400	2.434	-0.025	-0.999	-1.010	0.003
4	A	46	TRP	0	0.032	-0.032	5.239	0.033	0.033	0.000	0.000	0.000	0.000
5	A	47	GLU	-1	-0.909	-0.943	8.375	0.381	0.381	0.000	0.000	0.000	0.000
6	A	48	GLN	0	-0.099	-0.044	10.194	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	49	ALA	0	0.007	0.004	9.390	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.859	0.898	11.490	-0.176	-0.176	0.000	0.000	0.000	0.000
9	A	51	GLN	0	-0.026	-0.018	14.172	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	52	ALA	0	-0.013	-0.004	13.749	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	53	ALA	0	0.019	0.016	15.034	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	54	LEU	0	0.006	-0.012	16.726	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	55	ARG	1	0.817	0.901	19.284	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	56	LEU	0	-0.025	0.001	17.844	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	57	SER	0	-0.019	-0.008	20.628	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	58	GLN	0	-0.039	-0.020	22.257	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	59	TRP	0	0.029	0.012	23.851	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.818	-0.892	26.070	0.070	0.070	0.000	0.000	0.000	0.000
19	A	61	GLN	0	-0.045	-0.027	29.034	0.000	0.000	0.000	0.000	0.000	0.000
20	A	62	ALA	0	-0.084	-0.042	29.277	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	63	PRO	0	0.037	0.035	30.808	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.002	-0.013	31.786	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	65	ASP	-1	-0.914	-0.945	34.250	0.012	0.012	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.065	-0.043	38.018	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.852	0.882	30.614	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	68	ALA	0	-0.012	-0.008	37.581	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	69	PHE	0	0.090	0.031	40.524	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	70	ARG	1	0.822	0.880	37.531	0.010	0.010	0.000	0.000	0.000	0.000
29	A	71	ARG	1	0.862	0.926	34.143	0.016	0.016	0.000	0.000	0.000	0.000
30	A	72	GLU	-1	-0.923	-0.952	38.576	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	73	GLN	0	-0.072	-0.034	40.553	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	74	TYR	0	0.067	0.012	35.026	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	ALA	0	0.003	0.011	38.552	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.880	0.921	39.897	0.018	0.018	0.000	0.000	0.000	0.000
35	A	77	MET	0	-0.064	-0.007	39.570	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	78	VAL	0	0.025	0.020	35.829	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	79	ALA	0	-0.027	-0.001	39.027	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	80	LEU	0	-0.032	-0.005	42.165	0.000	0.000	0.000	0.000	0.000	0.000
39	A	81	SER	0	-0.013	-0.039	38.775	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	82	GLU	-1	-0.793	-0.903	37.877	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	83	PRO	0	-0.026	-0.017	39.715	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	84	LEU	0	-0.017	-0.013	43.132	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	ILE	0	-0.004	0.003	36.995	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	ALA	0	0.006	0.001	40.382	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	87	ASP	-1	-1.020	-1.005	41.244	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	88	TYR	0	-0.026	-0.018	40.793	0.001	0.001	0.000	0.000	0.000	0.000
47	A	89	LEU	0	-0.041	-0.023	36.886	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	90	GLY	0	-0.021	0.008	41.044	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.053	-0.019	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	92	ARG	1	0.949	0.962	39.424	0.054	0.054	0.000	0.000	0.000	0.000
51	A	93	LEU	0	0.043	0.032	33.398	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	94	PRO	0	-0.044	-0.021	32.738	0.005	0.005	0.000	0.000	0.000	0.000
53	A	95	GLU	-1	-0.949	-0.979	32.404	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	96	PRO	0	-0.025	-0.007	34.999	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	97	VAL	0	-0.013	-0.007	33.655	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	98	SER	0	-0.019	0.004	35.602	0.005	0.005	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.891	0.940	30.913	0.039	0.039	0.000	0.000	0.000	0.000
58	A	100	ILE	0	0.039	0.029	33.105	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	101	PHE	0	-0.052	-0.041	29.450	0.009	0.009	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.021	0.028	31.339	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	103	PHE	0	-0.012	-0.027	25.134	0.005	0.005	0.000	0.000	0.000	0.000
62	A	104	ASP	-1	-0.707	-0.870	27.411	0.014	0.014	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.867	0.925	24.104	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	106	ARG	1	0.856	0.925	22.253	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	107	GLU	-1	-0.816	-0.877	22.604	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	108	TRP	0	0.017	0.021	18.658	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	109	LEU	0	0.000	0.002	17.659	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.821	-0.879	18.446	0.051	0.051	0.000	0.000	0.000	0.000
69	A	111	ALA	0	-0.031	-0.004	19.244	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	112	ASN	0	-0.027	-0.020	18.241	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	113	ILE	0	-0.004	0.009	12.998	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	114	VAL	0	0.019	0.015	12.956	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	115	SER	0	0.044	0.015	13.006	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	116	PHE	0	0.032	0.015	11.534	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	117	SER	0	0.001	-0.002	8.674	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	118	GLN	0	0.027	0.013	8.610	-0.228	-0.228	0.000	0.000	0.000	0.000
77	A	119	LEU	0	-0.023	0.009	10.397	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	120	PHE	0	0.014	-0.030	4.947	0.046	0.046	0.000	0.000	0.000	0.000
79	A	121	ARG	1	0.919	0.959	5.301	0.153	0.153	0.000	0.000	0.000	0.000
80	A	122	PRO	0	0.022	0.015	7.112	-0.237	-0.237	0.000	0.000	0.000	0.000
81	A	123	ILE	0	-0.012	-0.007	2.563	-0.472	-0.125	0.621	-0.172	-0.796	-0.001
82	A	124	GLU	-1	-0.805	-0.920	2.197	-13.552	-8.956	4.388	-3.947	-5.037	-0.048
83	A	125	GLU	-1	-0.869	-0.913	3.818	-1.445	-1.266	0.005	0.048	-0.232	0.000
84	A	126	MET	0	-0.073	-0.038	6.184	0.097	0.097	0.000	0.000	0.000	0.000
85	A	127	TYR	0	-0.022	0.000	2.243	-5.103	-1.706	6.055	-2.625	-6.828	-0.034
86	A	128	GLU	-1	-0.937	-0.955	4.264	-1.766	-1.427	-0.001	-0.084	-0.255	0.000
87	A	129	LYS	1	0.773	0.879	6.645	1.500	1.500	0.000	0.000	0.000	0.000
88	A	145	SER	0	0.046	0.009	5.033	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	146	SER	0	0.100	0.056	3.583	-1.123	-0.776	0.008	-0.127	-0.229	0.000
90	A	147	LYS	1	0.887	0.931	5.153	-1.305	-1.275	-0.001	-0.009	-0.020	0.000
91	A	148	LEU	0	0.018	0.000	8.479	-0.194	-0.194	0.000	0.000	0.000	0.000
92	A	149	LEU	0	0.036	0.043	2.816	-0.965	-0.171	0.287	-0.168	-0.913	0.001
93	A	150	GLY	0	0.045	0.028	6.713	-0.167	-0.167	0.000	0.000	0.000	0.000
94	A	151	VAL	0	-0.032	-0.030	8.307	-0.090	-0.090	0.000	0.000	0.000	0.000
95	A	152	GLN	0	-0.045	-0.027	9.422	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	153	ILE	0	0.031	0.024	5.828	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	154	GLY	0	0.032	0.012	10.105	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	155	GLY	0	0.001	0.000	12.604	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	156	LEU	0	-0.005	-0.011	11.964	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	157	LEU	0	0.013	0.015	13.804	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	158	GLY	0	0.036	0.003	15.660	0.003	0.003	0.000	0.000	0.000	0.000
102	A	159	TYR	0	-0.023	-0.016	17.937	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	160	LEU	0	-0.001	-0.002	16.428	0.001	0.001	0.000	0.000	0.000	0.000
104	A	161	ALA	0	0.048	0.030	19.930	0.000	0.000	0.000	0.000	0.000	0.000
105	A	162	GLN	0	-0.138	-0.053	21.785	0.001	0.001	0.000	0.000	0.000	0.000
106	A	163	ARG	1	0.796	0.888	23.095	0.043	0.043	0.000	0.000	0.000	0.000
107	A	164	VAL	0	-0.004	0.019	22.749	0.000	0.000	0.000	0.000	0.000	0.000
108	A	165	LEU	0	-0.026	-0.035	24.847	0.012	0.012	0.000	0.000	0.000	0.000
109	A	166	GLY	0	0.016	-0.005	26.896	0.008	0.008	0.000	0.000	0.000	0.000
110	A	167	GLN	0	-0.033	0.001	25.417	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	168	TYR	0	-0.021	0.001	24.185	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	169	ASP	-1	-0.794	-0.892	23.870	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	170	LEU	0	-0.050	-0.025	17.991	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	171	SER	0	0.058	-0.001	20.071	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	172	LEU	0	-0.018	-0.013	13.668	0.000	0.000	0.000	0.000	0.000	0.000
116	A	173	LEU	0	-0.069	-0.035	15.825	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	174	SER	0	-0.020	-0.009	18.664	0.016	0.016	0.000	0.000	0.000	0.000
118	A	175	ALA	0	0.010	0.022	18.886	0.011	0.011	0.000	0.000	0.000	0.000
119	A	176	GLU	-1	-0.927	-0.972	20.941	-0.143	-0.143	0.000	0.000	0.000	0.000
120	A	177	ALA	0	0.002	-0.003	21.521	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	178	THR	0	-0.073	-0.041	23.341	0.007	0.007	0.000	0.000	0.000	0.000
122	A	179	GLY	0	0.116	0.069	26.638	0.003	0.003	0.000	0.000	0.000	0.000
123	A	180	GLY	0	0.040	0.034	29.554	0.003	0.003	0.000	0.000	0.000	0.000
124	A	181	SER	0	-0.139	-0.087	29.715	0.008	0.008	0.000	0.000	0.000	0.000
125	A	182	LEU	0	0.058	0.033	29.807	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	183	TYR	0	0.024	0.006	22.754	0.011	0.011	0.000	0.000	0.000	0.000
127	A	184	PHE	0	0.061	0.025	29.459	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	185	VAL	0	-0.026	-0.004	25.811	0.006	0.006	0.000	0.000	0.000	0.000
129	A	186	GLU	-1	-0.713	-0.853	29.287	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	187	PRO	0	0.003	0.013	29.974	0.001	0.001	0.000	0.000	0.000	0.000
131	A	188	ASN	0	-0.010	-0.023	25.902	0.011	0.011	0.000	0.000	0.000	0.000
132	A	189	ILE	0	0.002	0.023	30.328	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	190	ALA	0	0.000	-0.010	33.022	0.000	0.000	0.000	0.000	0.000	0.000
134	A	191	ARG	1	0.890	0.946	31.428	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	192	VAL	0	-0.009	0.002	31.458	0.000	0.000	0.000	0.000	0.000	0.000
136	A	193	GLN	0	0.032	0.021	34.360	0.001	0.001	0.000	0.000	0.000	0.000
137	A	194	GLN	0	-0.021	-0.015	37.618	0.000	0.000	0.000	0.000	0.000	0.000
138	A	195	GLN	0	-0.058	-0.025	32.511	0.003	0.003	0.000	0.000	0.000	0.000
139	A	196	LEU	0	-0.022	-0.004	35.369	0.000	0.000	0.000	0.000	0.000	0.000
140	A	197	GLY	0	-0.022	0.009	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	198	LEU	0	-0.040	-0.017	38.375	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	199	SER	0	-0.018	-0.037	42.228	0.003	0.003	0.000	0.000	0.000	0.000
143	A	200	ASP	-1	-0.829	-0.907	41.444	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	201	GLU	-1	-0.727	-0.862	41.200	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	202	ASP	-1	-0.780	-0.850	42.159	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	203	PHE	0	0.016	-0.002	34.119	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	204	ARG	1	0.797	0.898	37.004	0.014	0.014	0.000	0.000	0.000	0.000
148	A	205	LEU	0	0.029	0.026	37.705	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	206	TRP	0	-0.038	-0.044	33.551	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	207	ILE	0	0.006	-0.010	32.412	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	208	THR	0	-0.021	-0.018	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	209	LEU	0	-0.006	0.002	35.355	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	210	HIS	0	0.039	0.029	29.396	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	211	GLU	-1	-0.836	-0.930	28.916	-0.078	-0.078	0.000	0.000	0.000	0.000
155	A	212	MET	0	-0.038	-0.009	31.482	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	213	THR	0	-0.037	-0.025	33.879	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	214	HIS	1	0.806	0.877	27.923	0.088	0.088	0.000	0.000	0.000	0.000
158	A	215	ALA	0	0.042	0.033	29.459	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	216	PHE	0	-0.002	-0.007	30.719	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	217	GLU	-1	-0.826	-0.915	30.543	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	218	PHE	0	-0.021	-0.027	23.751	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	219	GLU	-1	-0.859	-0.939	28.128	-0.108	-0.108	0.000	0.000	0.000	0.000
163	A	220	ALA	0	-0.042	-0.021	30.461	0.003	0.003	0.000	0.000	0.000	0.000
164	A	221	TYR	0	-0.019	-0.004	31.983	0.004	0.004	0.000	0.000	0.000	0.000
165	A	222	PRO	0	0.011	-0.010	30.482	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	223	TRP	0	0.002	0.009	28.802	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	224	VAL	0	0.001	0.019	26.333	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	225	ARG	1	0.830	0.917	23.682	0.120	0.120	0.000	0.000	0.000	0.000
169	A	226	THR	0	0.022	0.033	22.901	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	227	TYR	0	0.092	0.047	23.397	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	228	PHE	0	-0.056	-0.035	19.198	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	229	ARG	0	0.049	-0.006	18.391	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	230	GLU	-1	-0.938	-0.971	18.859	-0.209	-0.209	0.000	0.000	0.000	0.000
174	A	231	LEU	0	-0.062	-0.038	19.895	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	232	LEU	0	-0.037	-0.019	15.035	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	233	GLU	-1	-0.903	-0.952	15.326	-0.482	-0.482	0.000	0.000	0.000	0.000
177	A	234	GLN	0	-0.059	-0.026	16.232	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	235	ASN	0	-0.032	-0.016	13.030	0.027	0.027	0.000	0.000	0.000	0.000
179	A	236	PHE	0	0.006	-0.011	9.758	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	237	ALA	0	-0.043	0.010	13.039	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	238	LEU	0	-0.055	-0.029	12.296	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	276	THR	0	0.052	0.010	20.057	0.007	0.007	0.000	0.000	0.000	0.000
183	A	277	PRO	0	-0.028	-0.030	22.144	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	278	GLU	-1	-0.863	-0.926	21.720	-0.185	-0.185	0.000	0.000	0.000	0.000
185	A	279	GLN	0	0.034	0.018	15.397	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	280	ARG	1	0.905	0.944	19.953	0.156	0.156	0.000	0.000	0.000	0.000
187	A	281	ALA	0	0.035	0.036	22.414	0.008	0.008	0.000	0.000	0.000	0.000
188	A	282	VAL	0	0.019	0.014	18.852	0.009	0.009	0.000	0.000	0.000	0.000
189	A	283	PHE	0	-0.010	-0.008	15.715	0.010	0.010	0.000	0.000	0.000	0.000
190	A	284	ASP	-1	-0.893	-0.951	21.138	-0.121	-0.121	0.000	0.000	0.000	0.000
191	A	285	ARG	1	0.879	0.920	24.118	0.157	0.157	0.000	0.000	0.000	0.000
192	A	286	ILE	0	0.026	0.022	18.250	0.008	0.008	0.000	0.000	0.000	0.000
193	A	287	GLN	0	-0.017	-0.015	22.306	0.003	0.003	0.000	0.000	0.000	0.000
194	A	288	ALA	0	-0.008	-0.018	24.249	0.010	0.010	0.000	0.000	0.000	0.000
195	A	289	LEU	0	0.010	0.015	23.756	0.009	0.009	0.000	0.000	0.000	0.000
196	A	290	MET	0	0.016	0.005	22.269	0.003	0.003	0.000	0.000	0.000	0.000
197	A	291	SER	0	-0.065	-0.027	25.525	0.013	0.013	0.000	0.000	0.000	0.000
198	A	292	LEU	0	0.025	0.013	28.651	0.008	0.008	0.000	0.000	0.000	0.000
199	A	293	ILE	0	0.035	0.026	26.129	0.007	0.007	0.000	0.000	0.000	0.000
200	A	294	GLU	-1	-0.816	-0.888	27.647	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	295	GLY	0	-0.031	-0.015	30.352	0.007	0.007	0.000	0.000	0.000	0.000
202	A	296	TYR	0	0.005	-0.018	33.215	0.006	0.006	0.000	0.000	0.000	0.000
203	A	297	GLY	0	0.074	0.040	33.045	0.005	0.005	0.000	0.000	0.000	0.000
204	A	298	ASN	0	-0.078	-0.062	33.514	0.004	0.004	0.000	0.000	0.000	0.000
205	A	299	HIS	0	-0.024	0.001	35.726	0.004	0.004	0.000	0.000	0.000	0.000
206	A	300	VAL	0	0.043	0.017	37.157	0.004	0.004	0.000	0.000	0.000	0.000
207	A	301	MET	0	0.002	0.026	36.017	0.004	0.004	0.000	0.000	0.000	0.000
208	A	302	ASN	0	-0.069	-0.044	39.037	0.007	0.007	0.000	0.000	0.000	0.000
209	A	303	ALA	0	-0.008	0.006	41.996	0.003	0.003	0.000	0.000	0.000	0.000
210	A	304	VAL	0	-0.020	-0.007	41.423	0.003	0.003	0.000	0.000	0.000	0.000
211	A	305	GLY	0	0.040	0.005	41.729	0.002	0.002	0.000	0.000	0.000	0.000
212	A	306	ARG	1	0.839	0.928	42.629	0.040	0.040	0.000	0.000	0.000	0.000
213	A	307	ARG	1	0.923	0.962	45.486	0.035	0.035	0.000	0.000	0.000	0.000
214	A	308	LEU	0	-0.038	-0.021	44.729	0.002	0.002	0.000	0.000	0.000	0.000
215	A	309	LEU	0	-0.012	0.025	41.133	0.001	0.001	0.000	0.000	0.000	0.000
216	A	310	PRO	0	0.030	0.023	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	311	SER	0	-0.071	-0.058	44.649	0.000	0.000	0.000	0.000	0.000	0.000
218	A	312	PHE	0	0.042	0.012	40.652	0.000	0.000	0.000	0.000	0.000	0.000
219	A	313	ASN	0	0.000	-0.010	42.569	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	314	GLN	0	0.060	0.020	43.266	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	315	ILE	0	0.034	0.015	38.315	0.000	0.000	0.000	0.000	0.000	0.000
222	A	316	GLU	-1	-0.800	-0.889	37.595	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	317	GLN	0	-0.095	-0.046	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	318	GLN	0	-0.027	-0.020	38.994	0.000	0.000	0.000	0.000	0.000	0.000
225	A	319	ILE	0	-0.038	-0.009	33.406	0.000	0.000	0.000	0.000	0.000	0.000
226	A	320	ALA	0	0.059	0.043	33.825	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	321	GLN	0	-0.052	-0.044	31.664	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	322	ARG	1	0.922	0.960	28.086	0.035	0.035	0.000	0.000	0.000	0.000
229	A	323	GLN	0	0.066	0.034	29.086	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	324	ARG	1	0.916	0.955	28.430	0.044	0.044	0.000	0.000	0.000	0.000
231	A	325	GLN	0	-0.003	-0.011	26.319	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	326	ARG	1	0.803	0.896	23.540	0.103	0.103	0.000	0.000	0.000	0.000
233	A	327	THR	0	0.039	0.022	23.514	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	328	MET	0	-0.060	-0.027	22.547	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	329	LEU	0	0.001	-0.010	19.901	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	330	ASP	-1	-0.722	-0.820	18.705	-0.176	-0.176	0.000	0.000	0.000	0.000
237	A	331	GLN	0	0.016	0.016	18.339	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	332	MET	0	-0.061	-0.019	15.302	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	333	VAL	0	0.043	0.008	13.905	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	334	PHE	0	0.029	0.011	13.074	-0.046	-0.046	0.000	0.000	0.000	0.000
241	A	335	ARG	1	0.808	0.903	12.760	0.135	0.135	0.000	0.000	0.000	0.000
242	A	336	LEU	0	-0.076	-0.024	9.526	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	337	THR	0	-0.026	-0.026	8.318	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	338	GLY	0	0.037	0.032	8.835	-0.095	-0.095	0.000	0.000	0.000	0.000
245	A	339	LEU	0	-0.028	-0.012	10.096	0.024	0.024	0.000	0.000	0.000	0.000
246	A	340	ASP	-1	-0.883	-0.934	13.803	-0.176	-0.176	0.000	0.000	0.000	0.000
247	A	341	LEU	0	-0.042	-0.005	15.326	0.025	0.025	0.000	0.000	0.000	0.000
248	A	342	LYS	1	0.891	0.920	18.782	0.110	0.110	0.000	0.000	0.000	0.000
249	A	343	LEU	0	0.021	0.019	21.296	0.005	0.005	0.000	0.000	0.000	0.000
250	A	344	ALA	0	-0.027	-0.017	23.737	0.007	0.007	0.000	0.000	0.000	0.000
251	A	345	GLN	0	-0.022	-0.016	27.496	0.005	0.005	0.000	0.000	0.000	0.000
252	A	346	TYR	0	0.116	0.049	29.602	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	347	GLN	0	-0.048	0.004	32.235	0.001	0.001	0.000	0.000	0.000	0.000
254	A	348	GLN	0	-0.002	-0.028	30.345	0.000	0.000	0.000	0.000	0.000	0.000
255	A	349	GLY	0	0.104	0.049	32.243	0.000	0.000	0.000	0.000	0.000	0.000
256	A	350	GLU	-1	-0.804	-0.897	33.170	-0.057	-0.057	0.000	0.000	0.000	0.000
257	A	351	ALA	0	-0.019	-0.019	36.004	0.002	0.002	0.000	0.000	0.000	0.000
258	A	352	PHE	0	-0.007	0.008	35.756	0.002	0.002	0.000	0.000	0.000	0.000
259	A	353	VAL	0	0.054	0.014	35.897	0.002	0.002	0.000	0.000	0.000	0.000
260	A	354	ASN	0	-0.026	-0.016	38.705	0.003	0.003	0.000	0.000	0.000	0.000
261	A	355	ALA	0	-0.022	-0.002	41.192	0.003	0.003	0.000	0.000	0.000	0.000
262	A	356	VAL	0	0.004	-0.002	40.248	0.003	0.003	0.000	0.000	0.000	0.000
263	A	357	VAL	0	0.001	0.012	41.660	0.002	0.002	0.000	0.000	0.000	0.000
264	A	358	ALA	0	-0.045	-0.013	44.177	0.003	0.003	0.000	0.000	0.000	0.000
265	A	359	ALA	0	-0.070	-0.038	45.994	0.002	0.002	0.000	0.000	0.000	0.000
266	A	360	ARG	1	0.740	0.834	45.857	0.053	0.053	0.000	0.000	0.000	0.000
267	A	361	GLY	0	0.018	0.026	46.739	0.001	0.001	0.000	0.000	0.000	0.000
268	A	362	ILE	0	0.032	-0.005	41.061	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	363	GLN	0	0.031	0.024	42.897	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	364	PHE	0	-0.021	0.012	43.140	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	365	ALA	0	0.055	0.010	40.326	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	366	SER	0	-0.032	-0.021	39.004	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	367	ARG	1	0.978	0.982	38.735	0.059	0.059	0.000	0.000	0.000	0.000
274	A	368	VAL	0	-0.066	-0.017	33.961	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	369	TRP	0	-0.006	-0.012	30.580	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	370	GLU	-1	-0.889	-0.925	35.227	-0.075	-0.075	0.000	0.000	0.000	0.000
277	A	371	ARG	1	0.775	0.869	33.329	0.083	0.083	0.000	0.000	0.000	0.000
278	A	372	PRO	0	0.064	0.033	28.702	0.003	0.003	0.000	0.000	0.000	0.000
279	A	373	GLU	-1	-0.820	-0.913	30.786	-0.129	-0.129	0.000	0.000	0.000	0.000
280	A	374	ASN	0	-0.034	0.004	33.229	0.001	0.001	0.000	0.000	0.000	0.000
281	A	375	LEU	0	0.030	0.034	28.560	0.004	0.004	0.000	0.000	0.000	0.000
282	A	376	PRO	0	-0.055	-0.017	32.513	0.000	0.000	0.000	0.000	0.000	0.000
283	A	377	SER	0	0.069	0.034	30.693	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	378	MET	0	0.011	-0.009	27.513	0.006	0.006	0.000	0.000	0.000	0.000
285	A	379	ASP	-1	-0.860	-0.925	30.748	-0.086	-0.086	0.000	0.000	0.000	0.000
286	A	380	GLU	-1	-0.782	-0.864	33.960	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	381	ILE	0	-0.036	-0.010	30.665	0.005	0.005	0.000	0.000	0.000	0.000
288	A	382	ARG	1	0.812	0.902	30.157	0.097	0.097	0.000	0.000	0.000	0.000
289	A	383	ASN	0	-0.084	-0.035	36.126	0.005	0.005	0.000	0.000	0.000	0.000
290	A	384	PRO	0	0.097	0.045	38.885	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	385	GLY	0	-0.010	0.009	40.034	0.000	0.000	0.000	0.000	0.000	0.000
292	A	386	GLN	0	-0.037	-0.021	36.914	0.003	0.003	0.000	0.000	0.000	0.000
293	A	387	TRP	0	0.030	-0.001	36.362	0.003	0.003	0.000	0.000	0.000	0.000
294	A	388	ILE	0	-0.027	-0.014	39.634	0.000	0.000	0.000	0.000	0.000	0.000
295	A	389	VAL	0	-0.012	-0.009	43.019	0.001	0.001	0.000	0.000	0.000	0.000
296	A	390	ARG	1	0.749	0.829	34.634	0.093	0.093	0.000	0.000	0.000	0.000
297	A	391	MET	0	0.005	0.014	39.237	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	392	ASP	-1	-0.845	-0.893	42.186	-0.053	-0.053	0.000	0.000	0.000	0.000
299	A	393	ARG	1	0.848	0.932	43.922	0.063	0.063	0.000	0.000	0.000	0.000
300	A	394	GLU	-1	-0.820	-0.892	39.688	-0.080	-0.080	0.000	0.000	0.000	0.000
301	A	395	GLY	0	-0.045	-0.018	43.911	0.004	0.004	0.000	0.000	0.000	0.000

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