FMO DATABASE

FMODB ID: 85NLY

Calculation Name: 4NLB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NLB

Chain ID: A

ChEMBL ID:

UniProt ID: Q581R8

Base Structure: X-ray

Registration Date: 2023-06-22

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	358
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5775019.822976
FMO2-HF: Nuclear repulsion	5630949.844575
FMO2-HF: Total energy	-144069.9784
FMO2-MP2: Total energy	-144486.677472

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:176:SER)

Summations of interaction energy for fragment #1(A:176:SER)

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.
-30.771	-27.422	19.249	-9.989	-12.607	-0.025

Interaction energy analysis for fragmet #1(A:176:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	A	178	LEU	0	0.026	0.014	2.659	-3.666	-1.172	0.393	-1.139	-1.748	0.000
4	A	179	ARG	1	0.890	0.911	1.986	-9.799	-8.285	4.765	-3.491	-2.787	-0.045
5	A	180	PRO	0	0.051	0.026	4.904	0.558	0.632	-0.001	-0.007	-0.065	0.000
6	A	181	GLN	0	0.035	0.035	6.555	-0.137	-0.137	0.000	0.000	0.000	0.000
7	A	182	LEU	0	-0.059	-0.027	8.307	0.160	0.160	0.000	0.000	0.000	0.000
8	A	183	THR	0	-0.087	-0.044	10.175	0.194	0.194	0.000	0.000	0.000	0.000
9	A	184	PHE	0	-0.025	-0.009	11.492	0.135	0.135	0.000	0.000	0.000	0.000
10	A	185	GLU	-1	-0.903	-0.955	14.642	-0.355	-0.355	0.000	0.000	0.000	0.000
11	A	186	HIS	0	-0.038	-0.019	17.788	0.012	0.012	0.000	0.000	0.000	0.000
12	A	187	PRO	0	-0.006	0.008	15.547	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	188	VAL	0	0.020	0.002	14.258	0.082	0.082	0.000	0.000	0.000	0.000
14	A	189	ASP	-1	-0.833	-0.912	16.203	-0.372	-0.372	0.000	0.000	0.000	0.000
15	A	190	ASN	0	-0.010	-0.025	12.941	0.144	0.144	0.000	0.000	0.000	0.000
16	A	191	SER	0	0.010	0.024	17.387	0.032	0.032	0.000	0.000	0.000	0.000
17	A	192	PRO	0	0.009	0.013	20.821	0.017	0.017	0.000	0.000	0.000	0.000
18	A	193	THR	0	-0.031	-0.016	23.152	0.026	0.026	0.000	0.000	0.000	0.000
19	A	194	PRO	0	0.024	0.000	24.308	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	195	PHE	0	0.029	0.014	21.975	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	196	ARG	1	0.871	0.916	24.852	0.166	0.166	0.000	0.000	0.000	0.000
22	A	197	PRO	0	-0.010	0.027	25.713	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	198	VAL	0	0.005	-0.007	25.180	0.003	0.003	0.000	0.000	0.000	0.000
24	A	199	TYR	0	0.018	0.001	25.812	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	200	TYR	0	0.046	0.009	26.409	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	201	ASP	-1	-0.783	-0.874	30.271	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	202	GLU	-1	-0.790	-0.896	32.760	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	203	LYS	1	0.904	0.947	34.881	0.064	0.064	0.000	0.000	0.000	0.000
29	A	204	GLY	0	0.032	0.033	31.962	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	205	VAL	0	-0.056	-0.025	32.636	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	206	ARG	1	0.950	0.980	27.147	0.193	0.193	0.000	0.000	0.000	0.000
32	A	207	HIS	1	0.809	0.894	30.880	0.100	0.100	0.000	0.000	0.000	0.000
33	A	208	VAL	0	-0.011	-0.009	29.508	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	209	GLY	0	0.015	0.017	30.131	0.010	0.010	0.000	0.000	0.000	0.000
35	A	210	GLU	-1	-0.840	-0.928	31.692	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	211	PRO	0	-0.005	-0.005	29.335	0.005	0.005	0.000	0.000	0.000	0.000
37	A	212	GLY	0	-0.005	-0.002	29.906	0.007	0.007	0.000	0.000	0.000	0.000
38	A	213	VAL	0	-0.025	-0.006	31.698	0.011	0.011	0.000	0.000	0.000	0.000
39	A	214	HIS	0	-0.013	-0.007	30.943	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	215	PRO	0	-0.008	-0.006	30.530	0.005	0.005	0.000	0.000	0.000	0.000
41	A	216	PHE	0	0.015	0.008	31.288	0.002	0.002	0.000	0.000	0.000	0.000
42	A	217	ALA	0	0.023	0.006	34.872	0.008	0.008	0.000	0.000	0.000	0.000
43	A	218	GLU	-1	-0.943	-0.980	36.613	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	219	ARG	1	0.842	0.920	37.164	0.045	0.045	0.000	0.000	0.000	0.000
45	A	220	ILE	0	0.029	-0.004	33.212	0.004	0.004	0.000	0.000	0.000	0.000
46	A	221	LYS	1	0.900	0.948	37.898	0.029	0.029	0.000	0.000	0.000	0.000
47	A	222	ALA	0	-0.015	0.011	40.975	0.003	0.003	0.000	0.000	0.000	0.000
48	A	223	VAL	0	-0.032	0.002	39.545	0.001	0.001	0.000	0.000	0.000	0.000
49	A	224	SER	0	-0.037	-0.017	41.782	0.002	0.002	0.000	0.000	0.000	0.000
50	A	225	VAL	0	0.017	0.010	40.809	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	226	PRO	0	0.051	0.027	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	227	SER	0	0.048	0.000	43.852	0.003	0.003	0.000	0.000	0.000	0.000
53	A	228	GLU	-1	-0.927	-0.966	46.037	0.017	0.017	0.000	0.000	0.000	0.000
54	A	229	GLN	0	-0.057	-0.023	40.417	0.007	0.007	0.000	0.000	0.000	0.000
55	A	230	LEU	0	-0.020	-0.022	43.317	0.003	0.003	0.000	0.000	0.000	0.000
56	A	231	LEU	0	-0.025	0.012	45.944	0.000	0.000	0.000	0.000	0.000	0.000
57	A	232	LEU	0	0.004	0.001	46.682	0.003	0.003	0.000	0.000	0.000	0.000
58	A	233	LYS	1	0.940	0.971	45.250	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	234	THR	0	-0.005	0.008	46.091	0.001	0.001	0.000	0.000	0.000	0.000
60	A	235	GLU	-1	-0.860	-0.920	41.600	0.059	0.059	0.000	0.000	0.000	0.000
61	A	236	THR	0	-0.021	-0.013	39.606	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	237	PRO	0	-0.043	-0.017	39.493	0.004	0.004	0.000	0.000	0.000	0.000
63	A	238	TYR	0	0.056	0.040	34.366	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	239	LEU	0	0.039	0.017	34.683	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	240	SER	0	0.008	0.004	34.858	0.012	0.012	0.000	0.000	0.000	0.000
66	A	241	LEU	0	0.031	-0.004	28.677	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	242	VAL	0	-0.043	-0.009	31.148	0.002	0.002	0.000	0.000	0.000	0.000
68	A	243	THR	0	-0.023	-0.027	33.388	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	244	CYS	0	-0.042	0.010	31.086	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	245	PRO	0	0.015	0.015	31.366	0.007	0.007	0.000	0.000	0.000	0.000
71	A	246	LEU	0	-0.009	-0.001	24.042	0.004	0.004	0.000	0.000	0.000	0.000
72	A	247	THR	0	-0.009	-0.001	26.070	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	248	PHE	0	-0.060	-0.030	16.712	0.017	0.017	0.000	0.000	0.000	0.000
74	A	249	VAL	0	0.040	0.014	22.267	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	250	ASP	-1	-0.915	-0.974	18.416	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	251	THR	0	0.015	0.009	20.101	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	252	VAL	0	0.013	0.000	22.860	0.011	0.011	0.000	0.000	0.000	0.000
78	A	253	GLU	-1	-0.830	-0.923	25.048	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	254	ASP	-1	-0.904	-0.940	25.029	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	255	LEU	0	-0.044	-0.030	23.091	0.014	0.014	0.000	0.000	0.000	0.000
81	A	256	GLU	-1	-0.966	-0.993	25.997	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	257	ALA	0	-0.023	-0.015	29.490	0.008	0.008	0.000	0.000	0.000	0.000
83	A	258	LEU	0	-0.012	-0.001	25.793	0.008	0.008	0.000	0.000	0.000	0.000
84	A	259	VAL	0	-0.016	-0.016	28.263	0.008	0.008	0.000	0.000	0.000	0.000
85	A	260	ALA	0	-0.022	-0.016	30.726	0.004	0.004	0.000	0.000	0.000	0.000
86	A	261	VAL	0	-0.029	-0.006	32.318	0.004	0.004	0.000	0.000	0.000	0.000
87	A	262	LEU	0	0.006	-0.010	28.581	0.005	0.005	0.000	0.000	0.000	0.000
88	A	263	LEU	0	-0.078	-0.037	33.311	0.002	0.002	0.000	0.000	0.000	0.000
89	A	264	ASN	0	-0.043	-0.009	36.156	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	265	GLU	-1	-0.944	-0.961	34.611	0.031	0.031	0.000	0.000	0.000	0.000
91	A	266	THR	0	-0.021	-0.038	37.601	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	267	GLU	-1	-0.886	-0.923	35.794	0.038	0.038	0.000	0.000	0.000	0.000
93	A	268	ILE	0	0.006	0.012	29.396	0.001	0.001	0.000	0.000	0.000	0.000
94	A	269	ALA	0	-0.037	-0.007	29.245	0.000	0.000	0.000	0.000	0.000	0.000
95	A	270	VAL	0	-0.041	-0.043	24.485	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	271	ASP	-1	-0.831	-0.920	21.914	0.208	0.208	0.000	0.000	0.000	0.000
97	A	272	LEU	0	-0.044	-0.025	18.885	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	273	GLU	-1	-0.827	-0.893	14.946	0.443	0.443	0.000	0.000	0.000	0.000
99	A	274	HIS	0	0.021	-0.008	13.806	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	275	HIS	0	-0.001	0.003	6.025	0.257	0.257	0.000	0.000	0.000	0.000
101	A	276	ASP	-1	-0.906	-0.963	10.246	0.307	0.307	0.000	0.000	0.000	0.000
102	A	277	PHE	0	0.024	0.022	4.917	-0.141	-0.141	0.000	0.000	0.000	0.000
103	A	278	TYR	0	-0.038	-0.039	2.624	-4.731	-2.347	4.169	-1.958	-4.595	-0.017
104	A	279	SER	0	0.020	-0.003	5.497	-0.450	-0.450	0.000	0.000	0.000	0.000
105	A	280	TYR	0	-0.109	-0.050	8.950	0.186	0.186	0.000	0.000	0.000	0.000
106	A	281	GLN	0	0.017	0.005	12.236	0.159	0.159	0.000	0.000	0.000	0.000
107	A	282	GLY	0	0.003	0.015	11.658	0.092	0.092	0.000	0.000	0.000	0.000
108	A	283	PHE	0	-0.046	-0.031	7.256	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	284	THR	0	-0.012	-0.041	12.638	0.127	0.127	0.000	0.000	0.000	0.000
110	A	285	CYS	0	-0.128	-0.060	10.729	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	286	LEU	0	-0.023	-0.021	13.226	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	287	MET	0	0.031	0.044	16.443	0.001	0.001	0.000	0.000	0.000	0.000
113	A	288	GLN	0	0.000	0.005	19.361	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	289	ILE	0	0.024	-0.002	22.788	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	290	SER	0	-0.014	-0.002	26.451	0.008	0.008	0.000	0.000	0.000	0.000
116	A	291	THR	0	0.035	0.012	29.461	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	292	ARG	1	0.777	0.847	32.991	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	293	THR	0	-0.045	-0.034	35.373	0.003	0.003	0.000	0.000	0.000	0.000
119	A	294	GLN	0	0.000	0.001	31.291	0.003	0.003	0.000	0.000	0.000	0.000
120	A	295	ASP	-1	-0.745	-0.837	26.952	0.116	0.116	0.000	0.000	0.000	0.000
121	A	296	PHE	0	0.043	0.019	25.400	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	297	ILE	0	-0.015	-0.003	19.154	0.019	0.019	0.000	0.000	0.000	0.000
123	A	298	VAL	0	0.024	0.019	20.235	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	299	ASP	-1	-0.735	-0.873	14.761	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	300	CYS	0	-0.042	-0.017	15.730	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	301	LEU	0	-0.056	-0.024	9.741	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	302	LYS	1	0.927	0.959	13.810	0.135	0.135	0.000	0.000	0.000	0.000
128	A	303	VAL	0	0.040	0.032	16.004	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	304	ARG	1	0.863	0.944	14.585	0.350	0.350	0.000	0.000	0.000	0.000
130	A	305	ALA	0	-0.011	-0.008	18.017	0.018	0.018	0.000	0.000	0.000	0.000
131	A	306	ASN	0	0.013	-0.010	20.578	0.004	0.004	0.000	0.000	0.000	0.000
132	A	307	MET	0	0.051	0.028	19.922	0.025	0.025	0.000	0.000	0.000	0.000
133	A	308	TYR	0	-0.021	-0.004	22.998	0.019	0.019	0.000	0.000	0.000	0.000
134	A	309	LEU	0	0.006	-0.001	26.042	0.011	0.011	0.000	0.000	0.000	0.000
135	A	310	MET	0	0.030	0.018	25.125	0.014	0.014	0.000	0.000	0.000	0.000
136	A	311	ALA	0	-0.021	-0.001	27.965	0.012	0.012	0.000	0.000	0.000	0.000
137	A	312	PRO	0	-0.026	-0.022	30.124	0.008	0.008	0.000	0.000	0.000	0.000
138	A	313	VAL	0	0.056	0.042	30.391	0.005	0.005	0.000	0.000	0.000	0.000
139	A	314	PHE	0	0.015	-0.011	25.660	0.007	0.007	0.000	0.000	0.000	0.000
140	A	315	LEU	0	-0.012	-0.014	30.952	0.004	0.004	0.000	0.000	0.000	0.000
141	A	316	GLN	0	0.037	0.022	33.970	0.004	0.004	0.000	0.000	0.000	0.000
142	A	317	PRO	0	-0.022	-0.003	36.527	0.005	0.005	0.000	0.000	0.000	0.000
143	A	318	ASN	0	-0.012	-0.014	39.049	0.007	0.007	0.000	0.000	0.000	0.000
144	A	319	ILE	0	0.004	0.027	34.226	0.002	0.002	0.000	0.000	0.000	0.000
145	A	320	VAL	0	-0.038	-0.015	35.273	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	321	LYS	1	0.785	0.904	30.255	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	322	VAL	0	-0.008	-0.015	31.622	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	323	PHE	0	0.038	0.024	24.362	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	324	HIS	0	-0.021	-0.021	27.135	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	325	GLY	0	-0.021	-0.011	26.254	0.015	0.015	0.000	0.000	0.000	0.000
151	A	326	ALA	0	0.038	0.011	25.334	0.008	0.008	0.000	0.000	0.000	0.000
152	A	327	ARG	1	0.859	0.926	25.577	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	328	GLU	-1	-0.947	-0.977	19.625	0.183	0.183	0.000	0.000	0.000	0.000
154	A	329	ASP	-1	-0.771	-0.893	21.669	0.108	0.108	0.000	0.000	0.000	0.000
155	A	330	VAL	0	-0.028	-0.016	22.686	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	331	ARG	1	0.835	0.901	22.585	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	332	TRP	0	0.048	0.018	17.817	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	333	LEU	0	0.044	0.023	19.983	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	334	GLN	0	-0.036	-0.017	22.362	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	335	LYS	1	0.819	0.927	15.748	0.035	0.035	0.000	0.000	0.000	0.000
161	A	336	ASP	-1	-0.795	-0.881	15.911	-0.185	-0.185	0.000	0.000	0.000	0.000
162	A	337	PHE	0	0.010	-0.005	17.603	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	338	GLY	0	-0.016	0.018	21.785	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	339	LEU	0	-0.090	-0.042	23.457	0.008	0.008	0.000	0.000	0.000	0.000
165	A	340	TYR	0	-0.006	-0.026	26.190	0.000	0.000	0.000	0.000	0.000	0.000
166	A	341	ILE	0	0.019	0.011	27.226	0.000	0.000	0.000	0.000	0.000	0.000
167	A	342	VAL	0	-0.023	0.001	30.922	0.000	0.000	0.000	0.000	0.000	0.000
168	A	343	ASN	0	-0.068	-0.057	34.719	0.004	0.004	0.000	0.000	0.000	0.000
169	A	344	LEU	0	0.005	0.014	29.923	0.003	0.003	0.000	0.000	0.000	0.000
170	A	345	PHE	0	-0.023	-0.033	33.148	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	346	ASP	-1	-0.725	-0.869	30.124	0.096	0.096	0.000	0.000	0.000	0.000
172	A	347	THR	0	0.031	-0.025	31.271	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	348	SER	0	-0.076	-0.021	29.819	0.002	0.002	0.000	0.000	0.000	0.000
174	A	349	ILE	0	0.040	0.020	31.962	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	350	ALA	0	0.016	0.013	34.480	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	351	LEU	0	-0.018	-0.002	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	352	GLN	0	-0.001	0.002	33.395	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	353	ASN	0	-0.050	-0.056	36.720	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	354	LEU	0	-0.038	-0.001	39.566	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	355	HIS	0	-0.096	-0.038	39.941	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	356	MET	0	0.015	0.016	38.137	0.001	0.001	0.000	0.000	0.000	0.000
182	A	357	PRO	0	-0.035	-0.030	34.121	0.003	0.003	0.000	0.000	0.000	0.000
183	A	358	HIS	0	0.038	0.020	30.543	0.003	0.003	0.000	0.000	0.000	0.000
184	A	359	SER	0	-0.009	0.009	27.525	0.001	0.001	0.000	0.000	0.000	0.000
185	A	360	LEU	0	0.115	0.057	24.962	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	361	ALA	0	-0.001	-0.010	26.743	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	362	PHE	0	-0.014	-0.004	28.534	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	363	ALA	0	0.048	0.025	31.721	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	364	VAL	0	0.006	-0.010	29.400	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	365	ASP	-1	-0.929	-0.969	32.281	0.149	0.149	0.000	0.000	0.000	0.000
191	A	366	HIS	0	-0.035	-0.011	33.986	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	367	PHE	0	-0.056	-0.038	35.909	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	368	CYS	0	-0.027	-0.005	34.341	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	369	GLN	0	-0.020	0.017	36.424	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	370	VAL	0	-0.018	0.001	30.535	0.003	0.003	0.000	0.000	0.000	0.000
196	A	371	LYS	1	0.931	0.962	29.999	-0.182	-0.182	0.000	0.000	0.000	0.000
197	A	372	LEU	0	0.058	0.030	25.500	0.008	0.008	0.000	0.000	0.000	0.000
198	A	373	ASN	0	0.030	0.013	21.780	0.010	0.010	0.000	0.000	0.000	0.000
199	A	374	LYS	1	0.972	0.994	21.924	-0.330	-0.330	0.000	0.000	0.000	0.000
200	A	375	LYS	1	0.883	0.934	18.523	-0.501	-0.501	0.000	0.000	0.000	0.000
201	A	376	TYR	0	0.006	-0.013	15.254	0.038	0.038	0.000	0.000	0.000	0.000
202	A	377	GLN	0	0.046	0.038	16.025	0.023	0.023	0.000	0.000	0.000	0.000
203	A	378	THR	0	-0.012	-0.013	13.888	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	379	ALA	0	-0.044	-0.006	12.074	0.179	0.179	0.000	0.000	0.000	0.000
205	A	380	ASP	-1	-0.805	-0.894	5.323	4.723	4.760	-0.001	0.000	-0.036	0.000
206	A	381	TRP	0	0.071	0.024	8.906	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	382	ARG	1	0.808	0.899	1.847	-13.670	-16.824	9.924	-3.394	-3.376	0.037
208	A	383	VAL	0	-0.078	-0.023	7.721	-0.316	-0.316	0.000	0.000	0.000	0.000
209	A	384	ARG	1	0.812	0.906	9.107	-0.333	-0.333	0.000	0.000	0.000	0.000
210	A	385	PRO	0	-0.001	-0.013	11.365	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	386	ILE	0	0.018	0.016	13.356	0.107	0.107	0.000	0.000	0.000	0.000
212	A	387	PRO	0	-0.007	0.000	13.728	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	388	ALA	0	0.083	0.029	16.989	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	389	GLU	-1	-0.934	-0.978	18.594	0.434	0.434	0.000	0.000	0.000	0.000
215	A	390	MET	0	-0.060	-0.020	12.051	0.020	0.020	0.000	0.000	0.000	0.000
216	A	391	VAL	0	0.050	0.032	17.778	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	392	SER	0	-0.005	-0.006	20.050	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	393	TYR	0	-0.051	-0.039	18.920	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	394	ALA	0	0.069	0.031	18.679	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	395	GLN	0	-0.002	-0.001	20.621	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	396	GLN	0	-0.086	-0.066	24.229	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	397	ASP	-1	-0.884	-0.923	21.357	0.271	0.271	0.000	0.000	0.000	0.000
223	A	398	THR	0	-0.047	-0.037	24.750	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	399	HIS	1	0.758	0.865	27.206	-0.137	-0.137	0.000	0.000	0.000	0.000
225	A	400	PHE	0	-0.008	-0.029	29.073	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	401	LEU	0	0.027	0.017	28.160	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	402	LEU	0	0.039	0.011	31.625	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	403	TYR	0	0.022	0.031	34.650	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	404	VAL	0	-0.003	-0.010	32.954	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	405	TYR	0	0.003	0.003	35.032	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	406	ASP	-1	-0.794	-0.871	36.693	0.053	0.053	0.000	0.000	0.000	0.000
232	A	407	ARG	1	0.923	0.958	39.058	-0.084	-0.084	0.000	0.000	0.000	0.000
233	A	408	LEU	0	-0.009	-0.010	35.536	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	409	LYS	1	0.911	0.973	39.864	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	410	GLN	0	-0.067	-0.063	42.124	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	411	LEU	0	-0.025	-0.014	41.145	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	412	LEU	0	-0.036	-0.026	39.758	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	413	LEU	0	-0.056	-0.025	44.251	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	414	ASN	0	-0.064	-0.013	47.380	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	415	CYS	0	-0.039	-0.004	45.492	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	423	ASN	0	0.023	-0.014	47.170	0.003	0.003	0.000	0.000	0.000	0.000
242	A	424	MET	0	0.085	0.049	42.875	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	425	LEU	0	0.026	0.034	41.368	0.002	0.002	0.000	0.000	0.000	0.000
244	A	426	LEU	0	0.000	-0.019	41.987	0.000	0.000	0.000	0.000	0.000	0.000
245	A	427	HIS	0	-0.009	0.011	41.251	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	428	VAL	0	0.055	0.037	37.156	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	429	PHE	0	0.021	0.014	37.748	0.000	0.000	0.000	0.000	0.000	0.000
248	A	430	GLN	0	-0.090	-0.053	38.385	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	431	GLU	-1	-0.869	-0.939	36.724	0.041	0.041	0.000	0.000	0.000	0.000
250	A	432	SER	0	-0.007	-0.003	34.078	0.003	0.003	0.000	0.000	0.000	0.000
251	A	433	ARG	1	0.947	0.988	33.776	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	434	LEU	0	-0.025	-0.017	34.989	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	435	LEU	0	0.033	0.037	29.002	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	436	SER	0	-0.025	-0.018	30.479	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	437	LEU	0	-0.060	-0.025	31.275	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	438	GLU	-1	-0.824	-0.887	28.718	0.019	0.019	0.000	0.000	0.000	0.000
257	A	439	ARG	1	0.863	0.939	28.215	0.055	0.055	0.000	0.000	0.000	0.000
258	A	440	TYR	0	-0.021	-0.027	18.729	0.018	0.018	0.000	0.000	0.000	0.000
259	A	441	GLU	-1	-0.944	-0.975	23.662	-0.072	-0.072	0.000	0.000	0.000	0.000
260	A	442	LYS	1	0.793	0.893	19.737	0.282	0.282	0.000	0.000	0.000	0.000
261	A	443	PRO	0	0.010	0.015	16.864	0.017	0.017	0.000	0.000	0.000	0.000
262	A	444	HIS	0	0.034	0.021	20.123	-0.040	-0.040	0.000	0.000	0.000	0.000
263	A	445	LEU	0	-0.046	-0.008	20.724	0.017	0.017	0.000	0.000	0.000	0.000
264	A	446	ASP	-1	-0.861	-0.935	22.726	-0.069	-0.069	0.000	0.000	0.000	0.000
265	A	447	PRO	0	-0.025	-0.030	25.487	0.007	0.007	0.000	0.000	0.000	0.000
266	A	448	ASP	-1	-0.852	-0.924	26.512	-0.069	-0.069	0.000	0.000	0.000	0.000
267	A	449	VAL	0	-0.055	-0.029	27.521	0.015	0.015	0.000	0.000	0.000	0.000
268	A	450	THR	0	0.066	0.026	21.349	0.008	0.008	0.000	0.000	0.000	0.000
269	A	451	TYR	0	0.040	0.021	22.921	0.016	0.016	0.000	0.000	0.000	0.000
270	A	452	LYS	1	0.907	0.961	23.965	0.038	0.038	0.000	0.000	0.000	0.000
271	A	453	GLN	0	-0.022	-0.013	24.544	0.005	0.005	0.000	0.000	0.000	0.000
272	A	454	ALA	0	-0.009	0.009	20.323	0.017	0.017	0.000	0.000	0.000	0.000
273	A	455	LEU	0	-0.025	-0.013	21.380	0.022	0.022	0.000	0.000	0.000	0.000
274	A	456	GLY	0	0.039	0.022	23.997	0.013	0.013	0.000	0.000	0.000	0.000
275	A	457	ARG	1	0.966	0.957	27.417	-0.098	-0.098	0.000	0.000	0.000	0.000
276	A	458	SER	0	-0.035	-0.009	25.203	0.003	0.003	0.000	0.000	0.000	0.000
277	A	459	LEU	0	-0.013	-0.001	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	460	GLY	0	-0.016	-0.005	29.188	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	461	GLY	0	-0.010	-0.012	31.667	0.005	0.005	0.000	0.000	0.000	0.000
280	A	462	LEU	0	-0.047	0.004	27.561	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	463	SER	0	0.036	0.003	32.245	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	464	SER	0	0.035	-0.007	32.875	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	465	SER	0	0.064	0.030	32.265	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	466	GLN	0	0.027	0.031	29.090	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	467	LEU	0	-0.012	-0.002	28.001	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	468	GLN	0	-0.014	0.004	28.336	0.002	0.002	0.000	0.000	0.000	0.000
287	A	469	VAL	0	0.025	0.013	24.471	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	470	ALA	0	-0.035	-0.020	24.039	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	471	ARG	1	0.851	0.920	23.346	0.064	0.064	0.000	0.000	0.000	0.000
290	A	472	GLU	-1	-0.807	-0.908	23.903	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	473	ILE	0	-0.003	0.010	18.944	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	474	PHE	0	-0.023	-0.016	19.262	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	475	ASN	0	0.005	-0.015	19.220	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	476	TRP	0	0.008	0.013	14.240	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	477	ARG	1	0.862	0.911	14.238	0.030	0.030	0.000	0.000	0.000	0.000
296	A	478	ASP	-1	-0.783	-0.860	15.021	-0.308	-0.308	0.000	0.000	0.000	0.000
297	A	479	MET	0	0.024	0.013	16.374	-0.034	-0.034	0.000	0.000	0.000	0.000
298	A	480	ALA	0	-0.031	-0.023	13.932	-0.052	-0.052	0.000	0.000	0.000	0.000
299	A	481	ALA	0	-0.025	-0.008	11.795	-0.133	-0.133	0.000	0.000	0.000	0.000
300	A	482	ARG	1	0.794	0.866	12.103	0.157	0.157	0.000	0.000	0.000	0.000
301	A	483	GLU	-1	-0.981	-0.992	14.303	-0.723	-0.723	0.000	0.000	0.000	0.000
302	A	484	ALA	0	-0.027	-0.005	9.446	-0.070	-0.070	0.000	0.000	0.000	0.000
303	A	485	ASP	-1	-0.825	-0.915	9.089	-1.287	-1.287	0.000	0.000	0.000	0.000
304	A	486	ASP	-1	-0.846	-0.916	5.888	-3.024	-3.024	0.000	0.000	0.000	0.000
305	A	487	SER	0	0.023	0.018	8.378	0.209	0.209	0.000	0.000	0.000	0.000
306	A	488	PRO	0	0.046	-0.014	10.134	-0.092	-0.092	0.000	0.000	0.000	0.000
307	A	489	SER	0	-0.058	-0.040	10.700	-0.047	-0.047	0.000	0.000	0.000	0.000
308	A	490	ALA	0	-0.013	0.023	6.095	0.134	0.134	0.000	0.000	0.000	0.000
309	A	491	VAL	0	-0.023	0.021	7.385	-0.174	-0.174	0.000	0.000	0.000	0.000
310	A	492	MET	0	-0.016	-0.019	9.922	0.073	0.073	0.000	0.000	0.000	0.000
311	A	493	HIS	0	0.095	0.087	12.106	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	494	ILE	0	0.069	0.020	13.556	-0.042	-0.042	0.000	0.000	0.000	0.000
313	A	495	SER	0	0.007	-0.026	16.654	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	496	CYS	0	-0.105	-0.046	15.616	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	497	VAL	0	0.045	0.019	17.174	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	498	LEU	0	0.007	0.006	19.437	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	499	SER	0	-0.039	-0.017	20.335	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	500	ILE	0	0.022	0.003	18.300	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	501	ALA	0	0.013	0.010	22.633	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	502	THR	0	-0.051	-0.042	25.022	0.001	0.001	0.000	0.000	0.000	0.000
321	A	503	LYS	1	0.924	0.951	23.212	-0.092	-0.092	0.000	0.000	0.000	0.000
322	A	504	LEU	0	-0.019	0.015	26.444	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	505	PRO	0	-0.015	0.006	22.769	0.000	0.000	0.000	0.000	0.000	0.000
324	A	506	THR	0	0.037	0.012	25.915	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	507	SER	0	0.003	-0.006	26.040	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	508	ALA	0	0.086	0.029	21.285	0.003	0.003	0.000	0.000	0.000	0.000
327	A	509	ASN	0	-0.009	-0.023	21.027	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	510	GLU	-1	-0.874	-0.939	21.769	0.016	0.016	0.000	0.000	0.000	0.000
329	A	511	VAL	0	0.029	0.017	18.632	0.016	0.016	0.000	0.000	0.000	0.000
330	A	512	LEU	0	-0.080	-0.045	16.004	0.014	0.014	0.000	0.000	0.000	0.000
331	A	513	LYS	1	0.952	0.963	17.690	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	514	CYS	0	-0.021	0.016	20.185	0.022	0.022	0.000	0.000	0.000	0.000
333	A	516	SER	0	0.013	0.026	15.922	0.002	0.002	0.000	0.000	0.000	0.000
334	A	517	PRO	0	0.022	0.003	11.145	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	518	VAL	0	-0.048	-0.015	11.600	-0.039	-0.039	0.000	0.000	0.000	0.000
336	A	519	SER	0	0.032	0.013	8.294	0.114	0.114	0.000	0.000	0.000	0.000
337	A	520	VAL	0	0.044	-0.002	6.057	0.052	0.052	0.000	0.000	0.000	0.000
338	A	521	ALA	0	0.066	0.032	8.700	0.055	0.055	0.000	0.000	0.000	0.000
339	A	522	VAL	0	0.012	0.006	10.705	0.085	0.085	0.000	0.000	0.000	0.000
340	A	523	ARG	1	0.961	0.971	12.387	0.068	0.068	0.000	0.000	0.000	0.000
341	A	524	THR	0	-0.039	-0.003	11.852	0.064	0.064	0.000	0.000	0.000	0.000
342	A	525	ASN	0	-0.023	-0.006	14.051	0.070	0.070	0.000	0.000	0.000	0.000
343	A	526	VAL	0	0.029	0.019	16.755	0.043	0.043	0.000	0.000	0.000	0.000
344	A	527	MET	0	0.013	-0.007	18.424	0.035	0.035	0.000	0.000	0.000	0.000
345	A	528	LYS	1	0.980	1.003	19.410	0.365	0.365	0.000	0.000	0.000	0.000
346	A	529	LEU	0	0.006	0.006	16.336	0.023	0.023	0.000	0.000	0.000	0.000
347	A	530	LEU	0	-0.035	-0.015	20.979	0.025	0.025	0.000	0.000	0.000	0.000
348	A	531	GLN	0	-0.061	-0.035	23.814	0.013	0.013	0.000	0.000	0.000	0.000
349	A	532	ILE	0	0.029	0.025	21.863	0.009	0.009	0.000	0.000	0.000	0.000
350	A	533	VAL	0	-0.018	-0.006	24.158	0.013	0.013	0.000	0.000	0.000	0.000
351	A	534	LYS	1	0.925	0.953	26.850	0.101	0.101	0.000	0.000	0.000	0.000
352	A	535	ASP	-1	-0.829	-0.910	28.930	-0.108	-0.108	0.000	0.000	0.000	0.000
353	A	536	ALA	0	-0.035	-0.008	29.262	0.006	0.006	0.000	0.000	0.000	0.000
354	A	537	ILE	0	-0.054	-0.038	30.786	0.007	0.007	0.000	0.000	0.000	0.000
355	A	538	GLY	0	-0.024	0.002	32.945	0.004	0.004	0.000	0.000	0.000	0.000
356	A	539	SER	0	-0.070	-0.032	33.740	0.002	0.002	0.000	0.000	0.000	0.000
357	A	540	ALA	0	-0.024	0.003	35.572	0.003	0.003	0.000	0.000	0.000	0.000
358	A	541	LEU	0	-0.019	-0.008	37.022	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:176:SER)