FMO DATABASE

FMODB ID: N924Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5779042.896244
FMO2-HF: Nuclear repulsion	5634971.457247
FMO2-HF: Total energy	-144071.438997
FMO2-MP2: Total energy	-144488.286524

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.
-34.946	-35.972	27.237	-12.511	-13.7	-0.03

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 : -0.037 / q_NPA : -0.037

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	0.024	0.017	2.775	-3.952	-1.416	0.401	-1.186	-1.752	0.004
4	A	179	ARG	1	0.896	0.912	1.726	-11.068	-15.253	13.353	-5.861	-3.307	-0.058
5	A	180	PRO	0	0.054	0.032	4.627	0.562	0.667	-0.001	-0.023	-0.081	0.000
6	A	181	GLN	0	0.000	0.008	6.859	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	182	LEU	0	-0.055	-0.021	7.821	0.141	0.141	0.000	0.000	0.000	0.000
8	A	183	THR	0	-0.087	-0.058	10.139	0.188	0.188	0.000	0.000	0.000	0.000
9	A	184	PHE	0	-0.029	-0.011	11.360	0.132	0.132	0.000	0.000	0.000	0.000
10	A	185	GLU	-1	-0.860	-0.924	14.399	-0.304	-0.304	0.000	0.000	0.000	0.000
11	A	186	HIS	0	-0.076	-0.046	17.554	0.006	0.006	0.000	0.000	0.000	0.000
12	A	187	PRO	0	-0.010	0.005	15.452	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	188	VAL	0	0.023	0.005	13.863	0.076	0.076	0.000	0.000	0.000	0.000
14	A	189	ASP	-1	-0.779	-0.881	16.204	-0.356	-0.356	0.000	0.000	0.000	0.000
15	A	190	ASN	0	-0.017	-0.020	12.873	0.135	0.135	0.000	0.000	0.000	0.000
16	A	191	SER	0	0.022	0.020	17.346	0.026	0.026	0.000	0.000	0.000	0.000
17	A	192	PRO	0	-0.007	0.002	20.766	0.018	0.018	0.000	0.000	0.000	0.000
18	A	193	THR	0	-0.031	-0.020	23.096	0.025	0.025	0.000	0.000	0.000	0.000
19	A	194	PRO	0	0.018	-0.005	24.281	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	195	PHE	0	0.034	0.019	21.744	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	196	ARG	1	0.828	0.886	24.854	0.152	0.152	0.000	0.000	0.000	0.000
22	A	197	PRO	0	-0.002	0.020	25.614	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	198	VAL	0	-0.003	-0.004	24.886	0.003	0.003	0.000	0.000	0.000	0.000
24	A	199	TYR	0	0.015	0.000	25.632	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	200	TYR	0	0.043	0.006	26.107	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	201	ASP	-1	-0.770	-0.861	30.118	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	202	GLU	-1	-0.771	-0.864	32.636	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	203	LYS	1	0.903	0.949	34.775	0.054	0.054	0.000	0.000	0.000	0.000
29	A	204	GLY	0	0.034	0.035	31.822	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	205	VAL	0	-0.053	-0.029	32.470	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	206	ARG	1	0.964	0.989	26.400	0.180	0.180	0.000	0.000	0.000	0.000
32	A	207	HIS	1	0.786	0.877	30.682	0.090	0.090	0.000	0.000	0.000	0.000
33	A	208	VAL	0	-0.001	-0.004	29.464	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	209	GLY	0	0.025	0.017	29.924	0.009	0.009	0.000	0.000	0.000	0.000
35	A	210	GLU	-1	-0.794	-0.896	31.500	-0.120	-0.120	0.000	0.000	0.000	0.000
36	A	211	PRO	0	-0.007	-0.004	29.293	0.005	0.005	0.000	0.000	0.000	0.000
37	A	212	GLY	0	-0.006	0.004	29.913	0.006	0.006	0.000	0.000	0.000	0.000
38	A	213	VAL	0	-0.036	-0.012	31.706	0.010	0.010	0.000	0.000	0.000	0.000
39	A	214	HIS	0	-0.010	-0.003	31.110	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	215	PRO	0	-0.014	-0.010	30.332	0.004	0.004	0.000	0.000	0.000	0.000
41	A	216	PHE	0	0.007	0.005	30.888	0.002	0.002	0.000	0.000	0.000	0.000
42	A	217	ALA	0	0.022	0.009	34.761	0.007	0.007	0.000	0.000	0.000	0.000
43	A	218	GLU	-1	-0.933	-0.977	36.513	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	219	ARG	1	0.815	0.878	37.063	0.038	0.038	0.000	0.000	0.000	0.000
45	A	220	ILE	0	0.034	-0.002	33.188	0.003	0.003	0.000	0.000	0.000	0.000
46	A	221	LYS	1	0.905	0.951	37.836	0.028	0.028	0.000	0.000	0.000	0.000
47	A	222	ALA	0	-0.016	0.009	40.912	0.002	0.002	0.000	0.000	0.000	0.000
48	A	223	VAL	0	-0.029	0.007	39.476	0.001	0.001	0.000	0.000	0.000	0.000
49	A	224	SER	0	-0.038	-0.016	41.752	0.002	0.002	0.000	0.000	0.000	0.000
50	A	225	VAL	0	0.048	0.026	40.907	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	226	PRO	0	0.040	0.022	40.880	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	227	SER	0	0.043	0.004	43.872	0.002	0.002	0.000	0.000	0.000	0.000
53	A	228	GLU	-1	-0.832	-0.907	46.031	0.022	0.022	0.000	0.000	0.000	0.000
54	A	229	GLN	0	-0.080	-0.043	40.346	0.006	0.006	0.000	0.000	0.000	0.000
55	A	230	LEU	0	-0.020	-0.014	43.339	0.003	0.003	0.000	0.000	0.000	0.000
56	A	231	LEU	0	-0.034	0.004	45.964	0.000	0.000	0.000	0.000	0.000	0.000
57	A	232	LEU	0	-0.001	-0.002	46.722	0.003	0.003	0.000	0.000	0.000	0.000
58	A	233	LYS	1	0.843	0.909	45.488	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	234	THR	0	0.002	0.007	46.156	0.001	0.001	0.000	0.000	0.000	0.000
60	A	235	GLU	-1	-0.814	-0.905	41.538	0.059	0.059	0.000	0.000	0.000	0.000
61	A	236	THR	0	0.017	0.015	39.640	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	237	PRO	0	-0.064	-0.027	39.570	0.004	0.004	0.000	0.000	0.000	0.000
63	A	238	TYR	0	0.017	0.017	34.450	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	239	LEU	0	0.047	0.020	34.881	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	240	SER	0	0.014	0.008	34.963	0.011	0.011	0.000	0.000	0.000	0.000
66	A	241	LEU	0	0.040	0.002	28.879	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	242	VAL	0	-0.043	-0.011	31.257	0.003	0.003	0.000	0.000	0.000	0.000
68	A	243	THR	0	-0.014	-0.024	33.544	0.000	0.000	0.000	0.000	0.000	0.000
69	A	244	CYS	0	-0.034	0.018	31.246	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	245	PRO	0	0.012	0.012	31.547	0.007	0.007	0.000	0.000	0.000	0.000
71	A	246	LEU	0	-0.012	-0.003	24.234	0.003	0.003	0.000	0.000	0.000	0.000
72	A	247	THR	0	-0.004	0.002	26.103	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	248	PHE	0	-0.065	-0.029	16.875	0.014	0.014	0.000	0.000	0.000	0.000
74	A	249	VAL	0	0.051	0.021	22.356	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	250	ASP	-1	-0.841	-0.920	18.375	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	251	THR	0	0.005	-0.006	20.074	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	252	VAL	0	0.027	0.005	22.822	0.010	0.010	0.000	0.000	0.000	0.000
78	A	253	GLU	-1	-0.819	-0.900	24.975	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	254	ASP	-1	-0.899	-0.940	25.121	0.002	0.002	0.000	0.000	0.000	0.000
80	A	255	LEU	0	-0.050	-0.034	23.025	0.013	0.013	0.000	0.000	0.000	0.000
81	A	256	GLU	-1	-0.952	-0.984	25.972	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	257	ALA	0	-0.025	-0.017	29.445	0.006	0.006	0.000	0.000	0.000	0.000
83	A	258	LEU	0	-0.004	0.002	25.638	0.007	0.007	0.000	0.000	0.000	0.000
84	A	259	VAL	0	-0.010	-0.014	28.246	0.007	0.007	0.000	0.000	0.000	0.000
85	A	260	ALA	0	-0.019	-0.012	30.712	0.003	0.003	0.000	0.000	0.000	0.000
86	A	261	VAL	0	-0.002	0.005	32.314	0.003	0.003	0.000	0.000	0.000	0.000
87	A	262	LEU	0	0.008	-0.010	28.617	0.004	0.004	0.000	0.000	0.000	0.000
88	A	263	LEU	0	-0.069	-0.032	33.338	0.001	0.001	0.000	0.000	0.000	0.000
89	A	264	ASN	0	-0.089	-0.028	36.157	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	265	GLU	-1	-0.885	-0.917	34.525	0.041	0.041	0.000	0.000	0.000	0.000
91	A	266	THR	0	-0.004	-0.027	37.651	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	267	GLU	-1	-0.863	-0.901	35.847	0.039	0.039	0.000	0.000	0.000	0.000
93	A	268	ILE	0	0.002	0.011	29.804	0.002	0.002	0.000	0.000	0.000	0.000
94	A	269	ALA	0	-0.042	-0.007	29.324	0.000	0.000	0.000	0.000	0.000	0.000
95	A	270	VAL	0	-0.031	-0.036	24.586	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	271	ASP	-1	-0.849	-0.930	21.545	0.215	0.215	0.000	0.000	0.000	0.000
97	A	272	LEU	0	-0.024	-0.010	18.787	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	273	GLU	-1	-0.820	-0.905	14.965	0.486	0.486	0.000	0.000	0.000	0.000
99	A	274	HIS	0	0.020	-0.003	13.780	-0.130	-0.130	0.000	0.000	0.000	0.000
100	A	275	HIS	0	-0.015	-0.009	5.802	0.167	0.167	0.000	0.000	0.000	0.000
101	A	276	ASP	-1	-0.898	-0.960	10.242	0.316	0.316	0.000	0.000	0.000	0.000
102	A	277	PHE	0	0.023	0.024	5.036	-0.179	-0.179	0.000	0.000	0.000	0.000
103	A	278	TYR	0	-0.040	-0.032	2.680	-4.445	-1.710	3.865	-2.016	-4.585	-0.020
104	A	279	SER	0	0.023	0.002	5.480	-0.385	-0.385	0.000	0.000	0.000	0.000
105	A	280	TYR	0	-0.121	-0.066	8.951	0.172	0.172	0.000	0.000	0.000	0.000
106	A	281	GLN	0	0.014	0.002	12.207	0.153	0.153	0.000	0.000	0.000	0.000
107	A	282	GLY	0	0.022	0.039	11.624	0.089	0.089	0.000	0.000	0.000	0.000
108	A	283	PHE	0	-0.068	-0.040	7.150	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	284	THR	0	0.008	-0.025	12.616	0.125	0.125	0.000	0.000	0.000	0.000
110	A	285	CYS	0	-0.130	-0.062	10.848	0.004	0.004	0.000	0.000	0.000	0.000
111	A	286	LEU	0	-0.041	-0.026	13.260	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	287	MET	0	0.045	0.039	16.514	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	288	GLN	0	-0.025	-0.009	19.290	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	289	ILE	0	0.030	-0.002	22.893	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	290	SER	0	-0.008	-0.011	26.543	0.008	0.008	0.000	0.000	0.000	0.000
116	A	291	THR	0	-0.027	-0.036	29.579	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	292	ARG	1	0.765	0.835	33.095	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	293	THR	0	-0.043	-0.026	35.443	0.002	0.002	0.000	0.000	0.000	0.000
119	A	294	GLN	0	-0.006	-0.004	31.525	0.001	0.001	0.000	0.000	0.000	0.000
120	A	295	ASP	-1	-0.759	-0.821	27.078	0.120	0.120	0.000	0.000	0.000	0.000
121	A	296	PHE	0	0.047	0.020	25.407	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	297	ILE	0	-0.015	-0.004	19.362	0.017	0.017	0.000	0.000	0.000	0.000
123	A	298	VAL	0	0.030	0.020	20.244	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	299	ASP	-1	-0.713	-0.839	14.753	0.036	0.036	0.000	0.000	0.000	0.000
125	A	300	CYS	0	-0.030	-0.014	15.810	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	301	LEU	0	-0.058	-0.020	9.707	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	302	LYS	1	0.775	0.857	13.745	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	303	VAL	0	0.030	0.022	15.934	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	304	ARG	1	0.831	0.918	14.334	0.278	0.278	0.000	0.000	0.000	0.000
130	A	305	ALA	0	-0.012	-0.011	17.898	0.013	0.013	0.000	0.000	0.000	0.000
131	A	306	ASN	0	0.015	-0.008	20.413	0.005	0.005	0.000	0.000	0.000	0.000
132	A	307	MET	0	0.056	0.035	19.833	0.021	0.021	0.000	0.000	0.000	0.000
133	A	308	TYR	0	-0.016	-0.005	22.905	0.016	0.016	0.000	0.000	0.000	0.000
134	A	309	LEU	0	0.001	0.000	25.923	0.009	0.009	0.000	0.000	0.000	0.000
135	A	310	MET	0	0.025	0.015	25.060	0.013	0.013	0.000	0.000	0.000	0.000
136	A	311	ALA	0	-0.019	0.003	27.908	0.010	0.010	0.000	0.000	0.000	0.000
137	A	312	PRO	0	-0.021	-0.022	30.044	0.007	0.007	0.000	0.000	0.000	0.000
138	A	313	VAL	0	0.049	0.040	30.333	0.004	0.004	0.000	0.000	0.000	0.000
139	A	314	PHE	0	0.017	-0.011	25.765	0.005	0.005	0.000	0.000	0.000	0.000
140	A	315	LEU	0	-0.009	-0.010	30.920	0.003	0.003	0.000	0.000	0.000	0.000
141	A	316	GLN	0	0.031	0.015	33.913	0.002	0.002	0.000	0.000	0.000	0.000
142	A	317	PRO	0	-0.021	-0.004	36.493	0.005	0.005	0.000	0.000	0.000	0.000
143	A	318	ASN	0	-0.015	-0.015	39.026	0.004	0.004	0.000	0.000	0.000	0.000
144	A	319	ILE	0	-0.003	0.021	34.221	0.002	0.002	0.000	0.000	0.000	0.000
145	A	320	VAL	0	-0.028	-0.012	35.367	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	321	LYS	1	0.783	0.910	30.339	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	322	VAL	0	-0.005	-0.012	31.712	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	323	PHE	0	0.030	0.021	24.419	0.000	0.000	0.000	0.000	0.000	0.000
149	A	324	HIS	0	-0.022	-0.013	27.200	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	325	GLY	0	-0.023	-0.013	26.323	0.014	0.014	0.000	0.000	0.000	0.000
151	A	326	ALA	0	0.029	0.004	25.384	0.008	0.008	0.000	0.000	0.000	0.000
152	A	327	ARG	1	0.829	0.895	25.523	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	328	GLU	-1	-0.920	-0.964	19.222	0.153	0.153	0.000	0.000	0.000	0.000
154	A	329	ASP	-1	-0.776	-0.896	21.673	0.105	0.105	0.000	0.000	0.000	0.000
155	A	330	VAL	0	-0.017	-0.013	22.678	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	331	ARG	1	0.827	0.898	22.586	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	332	TRP	0	0.037	0.013	17.819	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	333	LEU	0	0.040	0.021	19.908	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	334	GLN	0	-0.039	-0.028	22.304	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	335	LYS	1	0.780	0.892	15.591	0.032	0.032	0.000	0.000	0.000	0.000
161	A	336	ASP	-1	-0.782	-0.865	15.685	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	337	PHE	0	0.013	-0.003	17.637	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	338	GLY	0	-0.020	0.019	21.660	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	339	LEU	0	-0.083	-0.036	23.377	0.007	0.007	0.000	0.000	0.000	0.000
165	A	340	TYR	0	-0.017	-0.030	26.101	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	341	ILE	0	0.010	0.009	27.203	0.000	0.000	0.000	0.000	0.000	0.000
167	A	342	VAL	0	-0.033	-0.002	30.890	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	343	ASN	0	-0.070	-0.061	34.686	0.003	0.003	0.000	0.000	0.000	0.000
169	A	344	LEU	0	0.010	0.019	30.018	0.003	0.003	0.000	0.000	0.000	0.000
170	A	345	PHE	0	-0.022	-0.030	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	346	ASP	-1	-0.724	-0.863	30.042	0.091	0.091	0.000	0.000	0.000	0.000
172	A	347	THR	0	0.045	-0.022	31.222	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	348	SER	0	-0.075	-0.033	29.903	0.002	0.002	0.000	0.000	0.000	0.000
174	A	349	ILE	0	0.028	0.015	32.041	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	350	ALA	0	0.012	0.010	34.541	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	351	LEU	0	-0.021	-0.006	33.373	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	352	GLN	0	-0.013	-0.010	32.120	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	353	ASN	0	-0.033	-0.043	36.697	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	354	LEU	0	-0.039	-0.005	39.715	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	355	HIS	0	-0.108	-0.046	39.881	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	356	MET	0	0.004	0.015	37.902	0.001	0.001	0.000	0.000	0.000	0.000
182	A	357	PRO	0	-0.022	-0.022	34.025	0.002	0.002	0.000	0.000	0.000	0.000
183	A	358	HIS	0	0.051	0.025	30.874	0.001	0.001	0.000	0.000	0.000	0.000
184	A	359	SER	0	0.000	0.018	27.690	0.001	0.001	0.000	0.000	0.000	0.000
185	A	360	LEU	0	0.098	0.047	25.014	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	361	ALA	0	0.008	-0.006	26.858	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	362	PHE	0	-0.010	-0.001	28.688	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	363	ALA	0	0.040	0.021	31.770	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	364	VAL	0	0.019	0.002	29.467	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	365	ASP	-1	-0.879	-0.950	32.417	0.140	0.140	0.000	0.000	0.000	0.000
191	A	366	HIS	0	-0.051	-0.023	34.146	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	367	PHE	0	-0.047	-0.028	35.953	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	368	CYS	0	-0.038	-0.011	34.430	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	369	GLN	0	-0.006	0.011	36.562	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	370	VAL	0	-0.007	0.010	30.640	0.003	0.003	0.000	0.000	0.000	0.000
196	A	371	LYS	1	0.879	0.945	30.232	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	372	LEU	0	0.049	0.027	25.633	0.007	0.007	0.000	0.000	0.000	0.000
198	A	373	ASN	0	0.015	0.003	21.955	0.015	0.015	0.000	0.000	0.000	0.000
199	A	374	LYS	1	0.929	0.964	21.795	-0.325	-0.325	0.000	0.000	0.000	0.000
200	A	375	LYS	1	0.883	0.929	18.433	-0.492	-0.492	0.000	0.000	0.000	0.000
201	A	376	TYR	0	-0.041	-0.054	15.283	0.042	0.042	0.000	0.000	0.000	0.000
202	A	377	GLN	0	0.080	0.061	16.192	0.026	0.026	0.000	0.000	0.000	0.000
203	A	378	THR	0	-0.005	-0.010	13.868	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	379	ALA	0	-0.045	-0.006	12.282	0.151	0.151	0.000	0.000	0.000	0.000
205	A	380	ASP	-1	-0.770	-0.861	5.414	4.659	4.690	-0.001	0.001	-0.030	0.000
206	A	381	TRP	0	0.058	0.024	9.064	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	382	ARG	1	0.805	0.883	1.975	-16.666	-18.914	9.620	-3.426	-3.945	0.044
208	A	383	VAL	0	-0.079	-0.028	7.823	-0.258	-0.258	0.000	0.000	0.000	0.000
209	A	384	ARG	1	0.800	0.890	9.304	-0.439	-0.439	0.000	0.000	0.000	0.000
210	A	385	PRO	0	0.004	-0.013	11.505	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	386	ILE	0	0.031	0.018	13.566	0.106	0.106	0.000	0.000	0.000	0.000
212	A	387	PRO	0	-0.008	-0.001	13.908	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	388	ALA	0	0.074	0.026	17.126	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	389	GLU	-1	-0.855	-0.922	18.390	0.471	0.471	0.000	0.000	0.000	0.000
215	A	390	MET	0	-0.062	-0.016	12.269	0.015	0.015	0.000	0.000	0.000	0.000
216	A	391	VAL	0	0.041	0.026	17.921	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	392	SER	0	0.009	0.002	20.165	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	393	TYR	0	-0.048	-0.032	19.251	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	394	ALA	0	0.059	0.029	18.742	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	395	GLN	0	-0.014	-0.010	20.717	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	396	GLN	0	-0.096	-0.071	24.316	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	397	ASP	-1	-0.866	-0.919	21.693	0.258	0.258	0.000	0.000	0.000	0.000
223	A	398	THR	0	-0.034	-0.033	24.832	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	399	HIS	1	0.751	0.854	27.277	-0.136	-0.136	0.000	0.000	0.000	0.000
225	A	400	PHE	0	-0.002	-0.024	29.198	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	401	LEU	0	0.015	0.013	28.313	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	402	LEU	0	0.054	0.017	31.703	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	403	TYR	0	-0.007	0.015	34.711	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	404	VAL	0	-0.008	-0.007	33.104	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	405	TYR	0	0.027	0.013	35.055	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	406	ASP	-1	-0.778	-0.865	36.759	0.051	0.051	0.000	0.000	0.000	0.000
232	A	407	ARG	1	0.901	0.950	39.156	-0.080	-0.080	0.000	0.000	0.000	0.000
233	A	408	LEU	0	-0.021	-0.014	35.564	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	409	LYS	1	0.863	0.941	39.948	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	410	GLN	0	-0.046	-0.044	42.187	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	411	LEU	0	-0.014	-0.003	41.247	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	412	LEU	0	-0.028	-0.020	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	413	LEU	0	-0.059	-0.028	44.323	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	414	ASN	0	-0.085	-0.030	47.443	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	415	CYS	0	-0.034	-0.005	45.634	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	423	ASN	0	0.047	0.021	46.923	0.001	0.001	0.000	0.000	0.000	0.000
242	A	424	MET	0	0.043	0.012	43.077	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	425	LEU	0	0.022	0.028	41.336	0.002	0.002	0.000	0.000	0.000	0.000
244	A	426	LEU	0	0.000	-0.022	42.018	0.000	0.000	0.000	0.000	0.000	0.000
245	A	427	HIS	0	-0.003	0.011	41.344	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	428	VAL	0	0.051	0.034	37.242	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	429	PHE	0	0.021	0.018	37.771	0.001	0.001	0.000	0.000	0.000	0.000
248	A	430	GLN	0	-0.077	-0.045	38.383	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	431	GLU	-1	-0.856	-0.927	36.699	0.037	0.037	0.000	0.000	0.000	0.000
250	A	432	SER	0	-0.017	-0.010	34.088	0.003	0.003	0.000	0.000	0.000	0.000
251	A	433	ARG	1	0.921	0.968	33.765	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	434	LEU	0	-0.021	-0.006	34.955	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	435	LEU	0	0.025	0.029	28.948	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	436	SER	0	-0.014	-0.018	30.455	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	437	LEU	0	-0.057	-0.023	31.223	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	438	GLU	-1	-0.793	-0.853	28.338	0.014	0.014	0.000	0.000	0.000	0.000
257	A	439	ARG	1	0.822	0.896	28.154	0.055	0.055	0.000	0.000	0.000	0.000
258	A	440	TYR	0	-0.014	-0.026	18.799	0.017	0.017	0.000	0.000	0.000	0.000
259	A	441	GLU	-1	-0.904	-0.930	23.636	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	442	LYS	1	0.794	0.893	20.022	0.275	0.275	0.000	0.000	0.000	0.000
261	A	443	PRO	0	0.009	0.015	16.835	0.016	0.016	0.000	0.000	0.000	0.000
262	A	444	HIS	0	0.026	0.019	20.114	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	445	LEU	0	-0.050	-0.005	20.528	0.016	0.016	0.000	0.000	0.000	0.000
264	A	446	ASP	-1	-0.828	-0.915	22.734	-0.078	-0.078	0.000	0.000	0.000	0.000
265	A	447	PRO	0	-0.014	-0.028	25.508	0.005	0.005	0.000	0.000	0.000	0.000
266	A	448	ASP	-1	-0.806	-0.901	26.531	-0.072	-0.072	0.000	0.000	0.000	0.000
267	A	449	VAL	0	-0.051	-0.007	27.760	0.014	0.014	0.000	0.000	0.000	0.000
268	A	450	THR	0	0.060	0.026	21.369	0.007	0.007	0.000	0.000	0.000	0.000
269	A	451	TYR	0	0.048	0.029	22.953	0.015	0.015	0.000	0.000	0.000	0.000
270	A	452	LYS	1	0.874	0.924	24.001	0.052	0.052	0.000	0.000	0.000	0.000
271	A	453	GLN	0	-0.018	-0.012	24.625	0.005	0.005	0.000	0.000	0.000	0.000
272	A	454	ALA	0	-0.014	0.009	20.365	0.015	0.015	0.000	0.000	0.000	0.000
273	A	455	LEU	0	-0.005	-0.002	21.393	0.018	0.018	0.000	0.000	0.000	0.000
274	A	456	GLY	0	0.039	0.028	24.013	0.013	0.013	0.000	0.000	0.000	0.000
275	A	457	ARG	1	0.969	0.960	27.446	-0.074	-0.074	0.000	0.000	0.000	0.000
276	A	458	SER	0	-0.050	-0.024	25.313	0.004	0.004	0.000	0.000	0.000	0.000
277	A	459	LEU	0	-0.014	-0.003	26.382	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	460	GLY	0	-0.011	-0.003	29.202	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	461	GLY	0	-0.012	-0.013	31.667	0.004	0.004	0.000	0.000	0.000	0.000
280	A	462	LEU	0	-0.049	0.004	27.695	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	463	SER	0	0.038	0.004	32.258	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	464	SER	0	0.043	-0.001	32.905	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	465	SER	0	0.060	0.027	32.325	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	466	GLN	0	0.017	0.020	29.119	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	467	LEU	0	-0.013	-0.003	28.034	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	468	GLN	0	-0.023	-0.001	28.382	0.001	0.001	0.000	0.000	0.000	0.000
287	A	469	VAL	0	0.012	0.007	24.630	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	470	ALA	0	-0.035	-0.021	24.077	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	471	ARG	1	0.755	0.848	23.394	0.075	0.075	0.000	0.000	0.000	0.000
290	A	472	GLU	-1	-0.725	-0.846	23.969	-0.115	-0.115	0.000	0.000	0.000	0.000
291	A	473	ILE	0	-0.011	0.001	18.965	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	474	PHE	0	-0.024	-0.015	19.326	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	475	ASN	0	0.016	-0.012	19.292	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	476	TRP	0	0.011	0.012	14.036	-0.031	-0.031	0.000	0.000	0.000	0.000
295	A	477	ARG	1	0.865	0.921	14.125	0.082	0.082	0.000	0.000	0.000	0.000
296	A	478	ASP	-1	-0.770	-0.851	15.111	-0.320	-0.320	0.000	0.000	0.000	0.000
297	A	479	MET	0	0.004	0.009	16.279	-0.034	-0.034	0.000	0.000	0.000	0.000
298	A	480	ALA	0	-0.026	-0.023	13.933	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	481	ALA	0	-0.024	-0.007	11.689	-0.130	-0.130	0.000	0.000	0.000	0.000
300	A	482	ARG	1	0.806	0.875	12.018	0.165	0.165	0.000	0.000	0.000	0.000
301	A	483	GLU	-1	-0.968	-0.980	14.229	-0.649	-0.649	0.000	0.000	0.000	0.000
302	A	484	ALA	0	-0.053	-0.022	9.350	-0.069	-0.069	0.000	0.000	0.000	0.000
303	A	485	ASP	-1	-0.782	-0.887	9.003	-1.265	-1.265	0.000	0.000	0.000	0.000
304	A	486	ASP	-1	-0.832	-0.897	5.720	-3.096	-3.096	0.000	0.000	0.000	0.000
305	A	487	SER	0	0.035	0.021	8.386	0.196	0.196	0.000	0.000	0.000	0.000
306	A	488	PRO	0	0.036	-0.017	10.155	-0.097	-0.097	0.000	0.000	0.000	0.000
307	A	489	SER	0	-0.056	-0.041	10.668	-0.043	-0.043	0.000	0.000	0.000	0.000
308	A	490	ALA	0	-0.012	0.021	6.162	0.092	0.092	0.000	0.000	0.000	0.000
309	A	491	VAL	0	-0.028	0.021	7.436	-0.176	-0.176	0.000	0.000	0.000	0.000
310	A	492	MET	0	-0.035	-0.023	9.989	0.079	0.079	0.000	0.000	0.000	0.000
311	A	493	HIS	0	0.107	0.086	12.137	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	494	ILE	0	0.073	0.022	13.556	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	495	SER	0	0.009	-0.022	16.650	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	496	CYS	0	-0.112	-0.050	15.651	0.000	0.000	0.000	0.000	0.000	0.000
315	A	497	VAL	0	0.054	0.019	17.206	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	498	LEU	0	0.006	0.009	19.459	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	499	SER	0	-0.008	0.008	20.269	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	500	ILE	0	0.041	-0.004	18.410	0.000	0.000	0.000	0.000	0.000	0.000
319	A	501	ALA	0	-0.005	0.004	22.649	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	502	THR	0	-0.036	-0.034	25.101	0.003	0.003	0.000	0.000	0.000	0.000
321	A	503	LYS	1	0.871	0.924	22.605	-0.059	-0.059	0.000	0.000	0.000	0.000
322	A	504	LEU	0	-0.016	0.016	26.464	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	505	PRO	0	-0.032	-0.003	22.771	0.001	0.001	0.000	0.000	0.000	0.000
324	A	506	THR	0	0.017	-0.003	25.932	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	507	SER	0	-0.030	-0.060	26.090	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	508	ALA	0	0.080	0.024	21.323	0.001	0.001	0.000	0.000	0.000	0.000
327	A	509	ASN	0	0.001	-0.013	21.016	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	510	GLU	-1	-0.800	-0.859	21.763	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	511	VAL	0	0.031	0.020	18.601	0.013	0.013	0.000	0.000	0.000	0.000
330	A	512	LEU	0	-0.083	-0.043	15.988	0.009	0.009	0.000	0.000	0.000	0.000
331	A	513	LYS	1	0.940	0.958	17.674	0.002	0.002	0.000	0.000	0.000	0.000
332	A	514	CYS	0	-0.038	0.015	19.804	0.019	0.019	0.000	0.000	0.000	0.000
333	A	516	SER	0	0.024	0.031	15.895	0.011	0.011	0.000	0.000	0.000	0.000
334	A	517	PRO	0	0.024	0.004	10.828	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	518	VAL	0	-0.039	-0.014	11.567	-0.045	-0.045	0.000	0.000	0.000	0.000
336	A	519	SER	0	0.021	0.002	8.071	0.089	0.089	0.000	0.000	0.000	0.000
337	A	520	VAL	0	0.051	0.003	5.873	0.079	0.079	0.000	0.000	0.000	0.000
338	A	521	ALA	0	0.061	0.029	8.686	0.056	0.056	0.000	0.000	0.000	0.000
339	A	522	VAL	0	0.008	0.003	10.651	0.088	0.088	0.000	0.000	0.000	0.000
340	A	523	ARG	1	0.958	0.967	12.362	0.071	0.071	0.000	0.000	0.000	0.000
341	A	524	THR	0	-0.016	0.003	12.373	0.023	0.023	0.000	0.000	0.000	0.000
342	A	525	ASN	0	-0.029	-0.008	14.118	0.070	0.070	0.000	0.000	0.000	0.000
343	A	526	VAL	0	0.043	0.026	16.714	0.038	0.038	0.000	0.000	0.000	0.000
344	A	527	MET	0	0.017	-0.006	18.394	0.032	0.032	0.000	0.000	0.000	0.000
345	A	528	LYS	1	0.949	0.992	18.622	0.388	0.388	0.000	0.000	0.000	0.000
346	A	529	LEU	0	0.008	0.009	16.394	0.020	0.020	0.000	0.000	0.000	0.000
347	A	530	LEU	0	-0.041	-0.017	21.034	0.024	0.024	0.000	0.000	0.000	0.000
348	A	531	GLN	0	-0.080	-0.047	23.809	0.012	0.012	0.000	0.000	0.000	0.000
349	A	532	ILE	0	0.019	0.016	21.875	0.009	0.009	0.000	0.000	0.000	0.000
350	A	533	VAL	0	-0.003	0.003	24.204	0.013	0.013	0.000	0.000	0.000	0.000
351	A	534	LYS	1	0.919	0.952	26.898	0.102	0.102	0.000	0.000	0.000	0.000
352	A	535	ASP	-1	-0.825	-0.902	28.977	-0.113	-0.113	0.000	0.000	0.000	0.000
353	A	536	ALA	0	-0.026	-0.001	29.272	0.006	0.006	0.000	0.000	0.000	0.000
354	A	537	ILE	0	-0.046	-0.041	30.779	0.008	0.008	0.000	0.000	0.000	0.000
355	A	538	GLY	0	-0.028	-0.002	32.998	0.005	0.005	0.000	0.000	0.000	0.000
356	A	539	SER	0	-0.080	-0.031	33.904	0.004	0.004	0.000	0.000	0.000	0.000
357	A	540	ALA	0	-0.023	0.002	35.634	0.003	0.003	0.000	0.000	0.000	0.000
358	A	541	LEU	0	-0.017	-0.006	37.074	0.004	0.004	0.000	0.000	0.000	0.000

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