FMO DATABASE

FMODB ID: JL219

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	358
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5792024.039095
FMO2-HF: Nuclear repulsion	5647951.835607
FMO2-HF: Total energy	-144072.203488
FMO2-MP2: Total energy	-144489.041177

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.
-31.727	-31.513	24.419	-11.577	-13.056	-0.029

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 : -0.033 / q_NPA : -0.030

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	0.010	0.023	2.732	-3.689	-0.845	0.280	-1.367	-1.757	0.005
4	A	179	ARG	1	0.858	0.900	1.768	-9.668	-12.652	11.523	-5.218	-3.321	-0.056
5	A	180	PRO	0	0.071	0.035	4.561	0.658	0.793	-0.001	-0.032	-0.102	0.000
6	A	181	GLN	0	0.040	0.013	6.648	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	182	LEU	0	-0.088	-0.037	7.861	0.154	0.154	0.000	0.000	0.000	0.000
8	A	183	THR	0	-0.085	-0.055	10.351	0.167	0.167	0.000	0.000	0.000	0.000
9	A	184	PHE	0	-0.006	0.004	10.984	0.115	0.115	0.000	0.000	0.000	0.000
10	A	185	GLU	-1	-0.869	-0.923	14.415	-0.277	-0.277	0.000	0.000	0.000	0.000
11	A	186	HIS	0	-0.076	-0.050	17.263	0.008	0.008	0.000	0.000	0.000	0.000
12	A	187	PRO	0	-0.011	0.002	15.308	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	188	VAL	0	0.027	0.006	13.002	0.074	0.074	0.000	0.000	0.000	0.000
14	A	189	ASP	-1	-0.787	-0.888	15.791	-0.351	-0.351	0.000	0.000	0.000	0.000
15	A	190	ASN	0	0.008	-0.018	12.728	0.131	0.131	0.000	0.000	0.000	0.000
16	A	191	SER	0	-0.004	0.014	17.187	0.025	0.025	0.000	0.000	0.000	0.000
17	A	192	PRO	0	0.012	0.008	20.553	0.019	0.019	0.000	0.000	0.000	0.000
18	A	193	THR	0	-0.035	-0.021	22.629	0.027	0.027	0.000	0.000	0.000	0.000
19	A	194	PRO	0	0.014	-0.008	24.002	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	195	PHE	0	0.050	0.030	21.473	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	196	ARG	1	0.804	0.862	24.757	0.154	0.154	0.000	0.000	0.000	0.000
22	A	197	PRO	0	0.013	0.031	25.415	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	198	VAL	0	-0.007	-0.009	24.526	0.007	0.007	0.000	0.000	0.000	0.000
24	A	199	TYR	0	-0.002	-0.008	25.468	0.001	0.001	0.000	0.000	0.000	0.000
25	A	200	TYR	0	0.035	0.010	25.716	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	201	ASP	-1	-0.746	-0.860	29.979	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	202	GLU	-1	-0.779	-0.863	32.608	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	203	LYS	1	0.897	0.946	34.723	0.051	0.051	0.000	0.000	0.000	0.000
29	A	204	GLY	0	0.044	0.035	31.531	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	205	VAL	0	-0.066	-0.039	31.936	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	206	ARG	1	0.970	0.993	25.717	0.174	0.174	0.000	0.000	0.000	0.000
32	A	207	HIS	1	0.778	0.871	30.293	0.089	0.089	0.000	0.000	0.000	0.000
33	A	208	VAL	0	0.022	0.004	28.925	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	209	GLY	0	0.021	0.027	29.898	0.009	0.009	0.000	0.000	0.000	0.000
35	A	210	GLU	-1	-0.790	-0.877	30.975	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	211	PRO	0	0.037	0.006	29.019	0.004	0.004	0.000	0.000	0.000	0.000
37	A	212	GLY	0	-0.040	-0.007	29.748	0.006	0.006	0.000	0.000	0.000	0.000
38	A	213	VAL	0	-0.036	-0.013	31.613	0.010	0.010	0.000	0.000	0.000	0.000
39	A	214	HIS	0	0.004	-0.002	31.054	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	215	PRO	0	-0.022	-0.009	29.823	0.004	0.004	0.000	0.000	0.000	0.000
41	A	216	PHE	0	-0.010	-0.003	30.639	0.002	0.002	0.000	0.000	0.000	0.000
42	A	217	ALA	0	0.030	0.016	34.714	0.007	0.007	0.000	0.000	0.000	0.000
43	A	218	GLU	-1	-0.900	-0.967	36.464	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	219	ARG	1	0.804	0.878	36.751	0.038	0.038	0.000	0.000	0.000	0.000
45	A	220	ILE	0	0.038	0.006	32.866	0.003	0.003	0.000	0.000	0.000	0.000
46	A	221	LYS	1	0.901	0.962	37.497	0.034	0.034	0.000	0.000	0.000	0.000
47	A	222	ALA	0	-0.015	-0.005	40.618	0.003	0.003	0.000	0.000	0.000	0.000
48	A	223	VAL	0	-0.035	-0.002	39.248	0.001	0.001	0.000	0.000	0.000	0.000
49	A	224	SER	0	0.000	0.014	41.413	0.001	0.001	0.000	0.000	0.000	0.000
50	A	225	VAL	0	0.041	0.017	40.518	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	226	PRO	0	0.019	0.015	40.981	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	227	SER	0	0.040	0.008	43.896	0.002	0.002	0.000	0.000	0.000	0.000
53	A	228	GLU	-1	-0.803	-0.899	45.605	0.021	0.021	0.000	0.000	0.000	0.000
54	A	229	GLN	0	-0.049	-0.020	40.181	0.006	0.006	0.000	0.000	0.000	0.000
55	A	230	LEU	0	-0.020	-0.014	43.254	0.003	0.003	0.000	0.000	0.000	0.000
56	A	231	LEU	0	-0.036	-0.006	45.544	0.000	0.000	0.000	0.000	0.000	0.000
57	A	232	LEU	0	-0.006	0.002	46.614	0.002	0.002	0.000	0.000	0.000	0.000
58	A	233	LYS	1	0.802	0.886	45.730	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	234	THR	0	0.001	0.005	46.045	0.001	0.001	0.000	0.000	0.000	0.000
60	A	235	GLU	-1	-0.781	-0.861	41.143	0.053	0.053	0.000	0.000	0.000	0.000
61	A	236	THR	0	0.020	0.020	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	237	PRO	0	-0.049	-0.017	39.499	0.003	0.003	0.000	0.000	0.000	0.000
63	A	238	TYR	0	-0.002	-0.002	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	239	LEU	0	0.047	0.023	35.075	0.000	0.000	0.000	0.000	0.000	0.000
65	A	240	SER	0	0.018	0.009	34.903	0.011	0.011	0.000	0.000	0.000	0.000
66	A	241	LEU	0	0.045	0.008	28.824	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	242	VAL	0	-0.046	-0.014	31.281	0.004	0.004	0.000	0.000	0.000	0.000
68	A	243	THR	0	-0.042	-0.034	33.634	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	244	CYS	0	-0.038	0.017	31.567	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	245	PRO	0	0.008	0.014	31.815	0.007	0.007	0.000	0.000	0.000	0.000
71	A	246	LEU	0	0.010	0.006	24.714	0.003	0.003	0.000	0.000	0.000	0.000
72	A	247	THR	0	-0.012	0.001	26.389	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	248	PHE	0	-0.054	-0.027	16.996	0.008	0.008	0.000	0.000	0.000	0.000
74	A	249	VAL	0	0.045	0.023	21.856	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	250	ASP	-1	-0.839	-0.915	18.398	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	251	THR	0	-0.004	-0.010	20.091	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	252	VAL	0	0.015	0.001	22.861	0.007	0.007	0.000	0.000	0.000	0.000
78	A	253	GLU	-1	-0.816	-0.906	25.101	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	254	ASP	-1	-0.874	-0.936	25.407	0.009	0.009	0.000	0.000	0.000	0.000
80	A	255	LEU	0	-0.037	-0.015	22.997	0.011	0.011	0.000	0.000	0.000	0.000
81	A	256	GLU	-1	-0.949	-0.980	26.159	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	257	ALA	0	-0.021	-0.009	29.655	0.005	0.005	0.000	0.000	0.000	0.000
83	A	258	LEU	0	-0.004	0.001	25.562	0.005	0.005	0.000	0.000	0.000	0.000
84	A	259	VAL	0	-0.032	-0.023	28.435	0.005	0.005	0.000	0.000	0.000	0.000
85	A	260	ALA	0	-0.025	-0.016	30.887	0.002	0.002	0.000	0.000	0.000	0.000
86	A	261	VAL	0	-0.010	0.004	32.278	0.002	0.002	0.000	0.000	0.000	0.000
87	A	262	LEU	0	0.017	-0.001	28.491	0.002	0.002	0.000	0.000	0.000	0.000
88	A	263	LEU	0	-0.058	-0.032	33.190	0.001	0.001	0.000	0.000	0.000	0.000
89	A	264	ASN	0	-0.103	-0.044	36.016	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	265	GLU	-1	-0.783	-0.859	35.849	0.043	0.043	0.000	0.000	0.000	0.000
91	A	266	THR	0	-0.015	-0.040	37.433	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	267	GLU	-1	-0.847	-0.878	35.834	0.034	0.034	0.000	0.000	0.000	0.000
93	A	268	ILE	0	0.002	0.010	29.844	0.001	0.001	0.000	0.000	0.000	0.000
94	A	269	ALA	0	-0.026	0.003	29.346	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	270	VAL	0	-0.027	-0.030	24.746	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	271	ASP	-1	-0.851	-0.916	21.484	0.192	0.192	0.000	0.000	0.000	0.000
97	A	272	LEU	0	-0.022	-0.001	18.614	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	273	GLU	-1	-0.816	-0.902	15.242	0.462	0.462	0.000	0.000	0.000	0.000
99	A	274	HIS	0	-0.008	-0.005	13.355	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	275	HIS	0	-0.022	-0.016	5.491	0.241	0.241	0.000	0.000	0.000	0.000
101	A	276	ASP	-1	-0.861	-0.945	9.979	0.301	0.301	0.000	0.000	0.000	0.000
102	A	277	PHE	0	0.006	0.011	5.087	-0.232	-0.232	0.000	0.000	0.000	0.000
103	A	278	TYR	0	-0.033	-0.026	2.697	-4.378	-1.748	3.361	-1.836	-4.155	-0.017
104	A	279	SER	0	-0.019	-0.026	5.575	-0.454	-0.454	0.000	0.000	0.000	0.000
105	A	280	TYR	0	-0.124	-0.083	8.887	0.161	0.161	0.000	0.000	0.000	0.000
106	A	281	GLN	0	0.007	0.000	12.117	0.150	0.150	0.000	0.000	0.000	0.000
107	A	282	GLY	0	0.020	0.025	11.046	0.088	0.088	0.000	0.000	0.000	0.000
108	A	283	PHE	0	-0.067	-0.035	6.901	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	284	THR	0	0.009	-0.029	12.260	0.132	0.132	0.000	0.000	0.000	0.000
110	A	285	CYS	0	-0.123	-0.061	10.425	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	286	LEU	0	-0.044	-0.022	12.854	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	287	MET	0	0.034	0.025	16.244	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	288	GLN	0	-0.006	-0.014	18.803	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	289	ILE	0	0.020	-0.007	22.651	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	290	SER	0	-0.025	-0.023	26.321	0.010	0.010	0.000	0.000	0.000	0.000
116	A	291	THR	0	-0.047	-0.051	29.574	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	292	ARG	1	0.742	0.815	33.135	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	293	THR	0	-0.066	-0.030	35.332	0.001	0.001	0.000	0.000	0.000	0.000
119	A	294	GLN	0	-0.022	-0.021	31.545	0.001	0.001	0.000	0.000	0.000	0.000
120	A	295	ASP	-1	-0.763	-0.831	27.250	0.112	0.112	0.000	0.000	0.000	0.000
121	A	296	PHE	0	0.045	0.013	25.592	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	297	ILE	0	-0.016	-0.003	19.443	0.014	0.014	0.000	0.000	0.000	0.000
123	A	298	VAL	0	0.038	0.020	20.327	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	299	ASP	-1	-0.711	-0.829	14.816	0.030	0.030	0.000	0.000	0.000	0.000
125	A	300	CYS	0	-0.048	-0.024	15.710	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	301	LEU	0	-0.066	-0.025	9.609	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	302	LYS	1	0.773	0.856	13.630	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	303	VAL	0	0.032	0.029	16.127	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	304	ARG	1	0.848	0.923	14.040	0.264	0.264	0.000	0.000	0.000	0.000
130	A	305	ALA	0	-0.001	-0.004	17.742	0.011	0.011	0.000	0.000	0.000	0.000
131	A	306	ASN	0	-0.003	-0.021	20.346	0.004	0.004	0.000	0.000	0.000	0.000
132	A	307	MET	0	0.046	0.031	19.776	0.018	0.018	0.000	0.000	0.000	0.000
133	A	308	TYR	0	0.001	0.003	22.801	0.021	0.021	0.000	0.000	0.000	0.000
134	A	309	LEU	0	0.007	0.005	25.589	0.009	0.009	0.000	0.000	0.000	0.000
135	A	310	MET	0	0.024	0.015	25.154	0.011	0.011	0.000	0.000	0.000	0.000
136	A	311	ALA	0	-0.011	0.003	27.994	0.009	0.009	0.000	0.000	0.000	0.000
137	A	312	PRO	0	-0.027	-0.026	29.966	0.005	0.005	0.000	0.000	0.000	0.000
138	A	313	VAL	0	0.029	0.032	30.290	0.004	0.004	0.000	0.000	0.000	0.000
139	A	314	PHE	0	0.016	-0.005	25.523	0.004	0.004	0.000	0.000	0.000	0.000
140	A	315	LEU	0	-0.018	-0.018	30.712	0.002	0.002	0.000	0.000	0.000	0.000
141	A	316	GLN	0	0.045	0.026	33.698	0.001	0.001	0.000	0.000	0.000	0.000
142	A	317	PRO	0	-0.032	-0.012	36.303	0.004	0.004	0.000	0.000	0.000	0.000
143	A	318	ASN	0	-0.035	-0.030	38.880	0.004	0.004	0.000	0.000	0.000	0.000
144	A	319	ILE	0	0.025	0.031	34.235	0.002	0.002	0.000	0.000	0.000	0.000
145	A	320	VAL	0	-0.050	-0.018	35.089	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	321	LYS	1	0.814	0.918	29.970	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	322	VAL	0	-0.013	-0.011	31.743	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	323	PHE	0	0.038	0.015	24.247	0.001	0.001	0.000	0.000	0.000	0.000
149	A	324	HIS	0	-0.037	-0.021	27.084	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	325	GLY	0	0.008	-0.002	26.255	0.015	0.015	0.000	0.000	0.000	0.000
151	A	326	ALA	0	0.008	0.007	25.327	0.003	0.003	0.000	0.000	0.000	0.000
152	A	327	ARG	1	0.812	0.885	25.567	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	328	GLU	-1	-0.863	-0.918	19.450	0.099	0.099	0.000	0.000	0.000	0.000
154	A	329	ASP	-1	-0.761	-0.896	21.608	0.084	0.084	0.000	0.000	0.000	0.000
155	A	330	VAL	0	-0.023	-0.019	22.592	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	331	ARG	1	0.781	0.880	22.482	0.004	0.004	0.000	0.000	0.000	0.000
157	A	332	TRP	0	-0.025	-0.032	17.518	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	333	LEU	0	0.037	0.010	19.728	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	334	GLN	0	-0.036	-0.024	22.029	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	335	LYS	1	0.792	0.910	15.226	0.035	0.035	0.000	0.000	0.000	0.000
161	A	336	ASP	-1	-0.773	-0.851	15.328	-0.136	-0.136	0.000	0.000	0.000	0.000
162	A	337	PHE	0	0.003	-0.004	17.459	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	338	GLY	0	0.003	0.021	21.323	0.002	0.002	0.000	0.000	0.000	0.000
164	A	339	LEU	0	-0.089	-0.040	23.335	0.007	0.007	0.000	0.000	0.000	0.000
165	A	340	TYR	0	-0.034	-0.039	25.911	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	341	ILE	0	0.006	0.006	26.851	0.001	0.001	0.000	0.000	0.000	0.000
167	A	342	VAL	0	-0.026	-0.005	30.645	0.001	0.001	0.000	0.000	0.000	0.000
168	A	343	ASN	0	-0.065	-0.059	34.362	0.003	0.003	0.000	0.000	0.000	0.000
169	A	344	LEU	0	0.015	0.023	29.664	0.003	0.003	0.000	0.000	0.000	0.000
170	A	345	PHE	0	-0.012	-0.025	32.674	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	346	ASP	-1	-0.743	-0.860	29.609	0.079	0.079	0.000	0.000	0.000	0.000
172	A	347	THR	0	0.044	-0.028	31.249	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	348	SER	0	-0.066	-0.030	29.722	0.001	0.001	0.000	0.000	0.000	0.000
174	A	349	ILE	0	0.045	0.019	31.878	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	350	ALA	0	0.000	0.001	34.323	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	351	LEU	0	-0.012	-0.006	33.445	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	352	GLN	0	-0.022	-0.016	31.792	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	353	ASN	0	-0.028	-0.028	36.734	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	354	LEU	0	-0.043	-0.009	39.552	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	355	HIS	0	-0.104	-0.048	39.689	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	356	MET	0	-0.001	0.020	37.717	0.001	0.001	0.000	0.000	0.000	0.000
182	A	357	PRO	0	-0.010	-0.018	34.153	0.002	0.002	0.000	0.000	0.000	0.000
183	A	358	HIS	0	0.057	0.027	31.023	0.001	0.001	0.000	0.000	0.000	0.000
184	A	359	SER	0	-0.002	0.023	27.683	0.000	0.000	0.000	0.000	0.000	0.000
185	A	360	LEU	0	0.084	0.046	25.165	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	361	ALA	0	0.020	-0.003	26.768	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	362	PHE	0	-0.021	-0.003	28.700	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	363	ALA	0	0.042	0.021	31.726	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	364	VAL	0	0.045	0.016	29.695	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	365	ASP	-1	-0.836	-0.902	32.549	0.122	0.122	0.000	0.000	0.000	0.000
191	A	366	HIS	0	-0.032	-0.011	34.301	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	367	PHE	0	-0.042	-0.025	35.720	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	368	CYS	0	-0.028	-0.012	34.440	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	369	GLN	0	-0.041	-0.015	36.462	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	370	VAL	0	0.008	0.014	30.506	0.003	0.003	0.000	0.000	0.000	0.000
196	A	371	LYS	1	0.804	0.886	30.150	-0.138	-0.138	0.000	0.000	0.000	0.000
197	A	372	LEU	0	0.053	0.035	25.850	0.009	0.009	0.000	0.000	0.000	0.000
198	A	373	ASN	0	0.039	0.005	21.958	0.033	0.033	0.000	0.000	0.000	0.000
199	A	374	LYS	1	0.927	0.966	21.468	-0.286	-0.286	0.000	0.000	0.000	0.000
200	A	375	LYS	1	0.851	0.916	17.998	-0.467	-0.467	0.000	0.000	0.000	0.000
201	A	376	TYR	0	-0.012	-0.053	15.526	0.042	0.042	0.000	0.000	0.000	0.000
202	A	377	GLN	0	0.064	0.063	15.926	0.036	0.036	0.000	0.000	0.000	0.000
203	A	378	THR	0	-0.008	-0.009	13.762	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	379	ALA	0	-0.027	-0.002	12.208	0.137	0.137	0.000	0.000	0.000	0.000
205	A	380	ASP	-1	-0.777	-0.861	5.370	4.419	4.445	-0.001	0.000	-0.025	0.000
206	A	381	TRP	0	0.032	0.004	8.994	0.034	0.034	0.000	0.000	0.000	0.000
207	A	382	ARG	1	0.808	0.886	1.930	-15.115	-17.552	9.257	-3.124	-3.696	0.039
208	A	383	VAL	0	-0.082	-0.027	8.471	-0.246	-0.246	0.000	0.000	0.000	0.000
209	A	384	ARG	1	0.784	0.865	9.695	-0.423	-0.423	0.000	0.000	0.000	0.000
210	A	385	PRO	0	0.003	-0.010	12.172	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	386	ILE	0	0.021	0.018	13.681	0.100	0.100	0.000	0.000	0.000	0.000
212	A	387	PRO	0	0.003	0.000	14.182	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	388	ALA	0	0.063	0.034	17.335	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	389	GLU	-1	-0.825	-0.894	18.727	0.435	0.435	0.000	0.000	0.000	0.000
215	A	390	MET	0	-0.048	-0.004	12.576	0.018	0.018	0.000	0.000	0.000	0.000
216	A	391	VAL	0	0.037	0.016	18.280	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	392	SER	0	0.021	0.008	20.407	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	393	TYR	0	-0.050	-0.034	19.422	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	394	ALA	0	0.054	0.020	18.935	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	395	GLN	0	-0.029	-0.017	21.000	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	396	GLN	0	-0.101	-0.064	24.582	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	397	ASP	-1	-0.883	-0.936	22.011	0.225	0.225	0.000	0.000	0.000	0.000
223	A	398	THR	0	0.014	-0.014	24.888	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	399	HIS	1	0.767	0.861	27.253	-0.125	-0.125	0.000	0.000	0.000	0.000
225	A	400	PHE	0	-0.001	-0.020	29.324	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	401	LEU	0	-0.014	0.007	28.247	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	402	LEU	0	0.051	0.016	31.673	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	403	TYR	0	-0.019	-0.015	34.746	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	404	VAL	0	-0.020	-0.017	32.805	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	405	TYR	0	0.035	0.009	34.854	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	406	ASP	-1	-0.775	-0.855	36.579	0.045	0.045	0.000	0.000	0.000	0.000
232	A	407	ARG	1	0.884	0.945	39.254	-0.071	-0.071	0.000	0.000	0.000	0.000
233	A	408	LEU	0	-0.021	-0.007	35.557	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	409	LYS	1	0.847	0.918	39.778	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	410	GLN	0	-0.051	-0.053	42.007	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	411	LEU	0	0.000	0.006	41.307	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	412	LEU	0	-0.015	-0.006	39.569	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	413	LEU	0	-0.062	-0.023	44.152	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	414	ASN	0	-0.096	-0.044	47.299	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	415	CYS	0	-0.041	-0.018	45.076	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	423	ASN	0	0.045	0.021	46.461	0.001	0.001	0.000	0.000	0.000	0.000
242	A	424	MET	0	0.034	0.006	42.844	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	425	LEU	0	0.031	0.038	40.799	0.001	0.001	0.000	0.000	0.000	0.000
244	A	426	LEU	0	0.000	-0.015	41.658	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	427	HIS	0	-0.013	-0.002	41.028	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	428	VAL	0	0.039	0.030	36.899	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	429	PHE	0	0.028	0.012	37.479	0.000	0.000	0.000	0.000	0.000	0.000
248	A	430	GLN	0	-0.068	-0.031	38.208	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	431	GLU	-1	-0.841	-0.918	36.220	0.027	0.027	0.000	0.000	0.000	0.000
250	A	432	SER	0	-0.012	-0.010	33.776	0.001	0.001	0.000	0.000	0.000	0.000
251	A	433	ARG	1	0.887	0.942	33.633	0.000	0.000	0.000	0.000	0.000	0.000
252	A	434	LEU	0	-0.035	-0.018	35.172	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	435	LEU	0	0.014	0.016	28.601	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	436	SER	0	-0.013	-0.015	30.454	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	437	LEU	0	-0.054	-0.023	31.417	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	438	GLU	-1	-0.791	-0.856	28.301	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	439	ARG	1	0.828	0.904	27.762	0.064	0.064	0.000	0.000	0.000	0.000
258	A	440	TYR	0	0.001	-0.020	18.412	0.018	0.018	0.000	0.000	0.000	0.000
259	A	441	GLU	-1	-0.880	-0.922	23.046	-0.070	-0.070	0.000	0.000	0.000	0.000
260	A	442	LYS	1	0.777	0.894	19.911	0.278	0.278	0.000	0.000	0.000	0.000
261	A	443	PRO	0	0.014	0.011	16.654	0.019	0.019	0.000	0.000	0.000	0.000
262	A	444	HIS	0	0.023	0.021	19.860	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	445	LEU	0	-0.048	-0.012	20.373	0.008	0.008	0.000	0.000	0.000	0.000
264	A	446	ASP	-1	-0.816	-0.908	22.633	-0.097	-0.097	0.000	0.000	0.000	0.000
265	A	447	PRO	0	-0.006	-0.019	25.319	0.004	0.004	0.000	0.000	0.000	0.000
266	A	448	ASP	-1	-0.780	-0.899	26.358	-0.082	-0.082	0.000	0.000	0.000	0.000
267	A	449	VAL	0	-0.021	0.007	27.837	0.012	0.012	0.000	0.000	0.000	0.000
268	A	450	THR	0	0.053	0.026	21.398	0.006	0.006	0.000	0.000	0.000	0.000
269	A	451	TYR	0	0.024	0.023	22.719	0.011	0.011	0.000	0.000	0.000	0.000
270	A	452	LYS	1	0.830	0.903	23.756	0.075	0.075	0.000	0.000	0.000	0.000
271	A	453	GLN	0	-0.020	-0.016	24.431	0.003	0.003	0.000	0.000	0.000	0.000
272	A	454	ALA	0	-0.007	0.008	20.123	0.014	0.014	0.000	0.000	0.000	0.000
273	A	455	LEU	0	0.004	0.011	21.706	0.012	0.012	0.000	0.000	0.000	0.000
274	A	456	GLY	0	0.057	0.038	24.097	0.014	0.014	0.000	0.000	0.000	0.000
275	A	457	ARG	1	0.959	0.956	27.459	-0.043	-0.043	0.000	0.000	0.000	0.000
276	A	458	SER	0	-0.049	-0.025	25.382	0.006	0.006	0.000	0.000	0.000	0.000
277	A	459	LEU	0	-0.010	-0.004	26.593	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	460	GLY	0	-0.023	-0.011	29.332	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	461	GLY	0	-0.003	-0.005	32.146	0.005	0.005	0.000	0.000	0.000	0.000
280	A	462	LEU	0	-0.077	-0.014	27.521	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	463	SER	0	0.033	-0.008	32.066	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	464	SER	0	0.036	0.003	32.821	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	465	SER	0	0.074	0.032	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	466	GLN	0	0.016	0.032	29.173	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	467	LEU	0	-0.023	-0.012	28.094	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	468	GLN	0	-0.007	0.005	28.527	0.001	0.001	0.000	0.000	0.000	0.000
287	A	469	VAL	0	-0.010	0.001	24.664	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	470	ALA	0	-0.025	-0.023	24.063	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	471	ARG	1	0.744	0.845	23.640	0.094	0.094	0.000	0.000	0.000	0.000
290	A	472	GLU	-1	-0.730	-0.847	23.909	-0.140	-0.140	0.000	0.000	0.000	0.000
291	A	473	ILE	0	-0.017	-0.009	18.934	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	474	PHE	0	-0.004	-0.002	19.273	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	475	ASN	0	0.019	-0.011	19.275	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	476	TRP	0	0.003	0.004	13.766	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	477	ARG	1	0.864	0.930	14.286	0.152	0.152	0.000	0.000	0.000	0.000
296	A	478	ASP	-1	-0.742	-0.845	14.815	-0.355	-0.355	0.000	0.000	0.000	0.000
297	A	479	MET	0	-0.017	0.001	15.957	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	480	ALA	0	-0.018	-0.023	13.613	-0.048	-0.048	0.000	0.000	0.000	0.000
299	A	481	ALA	0	-0.036	-0.010	11.291	-0.145	-0.145	0.000	0.000	0.000	0.000
300	A	482	ARG	1	0.787	0.872	11.691	0.198	0.198	0.000	0.000	0.000	0.000
301	A	483	GLU	-1	-0.954	-0.964	13.861	-0.635	-0.635	0.000	0.000	0.000	0.000
302	A	484	ALA	0	-0.045	-0.023	8.661	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	485	ASP	-1	-0.724	-0.820	8.688	-1.246	-1.246	0.000	0.000	0.000	0.000
304	A	486	ASP	-1	-0.841	-0.895	5.279	-3.396	-3.396	0.000	0.000	0.000	0.000
305	A	487	SER	0	0.034	0.013	8.102	0.216	0.216	0.000	0.000	0.000	0.000
306	A	488	PRO	0	0.026	-0.017	9.988	-0.120	-0.120	0.000	0.000	0.000	0.000
307	A	489	SER	0	-0.061	-0.040	10.676	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	490	ALA	0	-0.009	0.023	5.954	0.055	0.055	0.000	0.000	0.000	0.000
309	A	491	VAL	0	-0.031	0.009	7.858	-0.155	-0.155	0.000	0.000	0.000	0.000
310	A	492	MET	0	-0.028	-0.013	10.224	0.078	0.078	0.000	0.000	0.000	0.000
311	A	493	HIS	0	0.109	0.086	12.357	0.001	0.001	0.000	0.000	0.000	0.000
312	A	494	ILE	0	0.052	0.018	13.585	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	495	SER	0	0.009	-0.021	16.598	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	496	CYS	0	-0.116	-0.045	15.563	0.005	0.005	0.000	0.000	0.000	0.000
315	A	497	VAL	0	0.054	0.025	17.686	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	498	LEU	0	0.036	0.028	19.825	0.003	0.003	0.000	0.000	0.000	0.000
317	A	499	SER	0	-0.024	-0.004	20.179	0.009	0.009	0.000	0.000	0.000	0.000
318	A	500	ILE	0	0.049	-0.014	18.486	0.003	0.003	0.000	0.000	0.000	0.000
319	A	501	ALA	0	-0.020	-0.004	22.637	0.002	0.002	0.000	0.000	0.000	0.000
320	A	502	THR	0	-0.053	-0.051	25.069	0.007	0.007	0.000	0.000	0.000	0.000
321	A	503	LYS	1	0.867	0.921	22.572	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	504	LEU	0	-0.005	0.019	26.735	0.001	0.001	0.000	0.000	0.000	0.000
323	A	505	PRO	0	-0.031	-0.004	23.032	0.002	0.002	0.000	0.000	0.000	0.000
324	A	506	THR	0	0.033	-0.009	26.142	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	507	SER	0	-0.008	-0.055	26.046	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	508	ALA	0	0.092	0.026	21.053	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	509	ASN	0	0.007	-0.008	20.916	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	510	GLU	-1	-0.812	-0.854	22.083	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	511	VAL	0	0.047	0.023	18.626	0.010	0.010	0.000	0.000	0.000	0.000
330	A	512	LEU	0	-0.059	-0.029	16.007	0.001	0.001	0.000	0.000	0.000	0.000
331	A	513	LYS	1	0.923	0.957	17.875	0.029	0.029	0.000	0.000	0.000	0.000
332	A	514	CYS	0	-0.039	0.023	19.797	0.019	0.019	0.000	0.000	0.000	0.000
333	A	516	SER	0	0.037	0.029	15.141	0.003	0.003	0.000	0.000	0.000	0.000
334	A	517	PRO	0	0.023	0.020	10.785	0.010	0.010	0.000	0.000	0.000	0.000
335	A	518	VAL	0	-0.037	-0.026	11.085	-0.066	-0.066	0.000	0.000	0.000	0.000
336	A	519	SER	0	0.028	0.008	8.080	0.051	0.051	0.000	0.000	0.000	0.000
337	A	520	VAL	0	0.052	0.007	6.418	0.098	0.098	0.000	0.000	0.000	0.000
338	A	521	ALA	0	0.055	0.038	8.641	0.088	0.088	0.000	0.000	0.000	0.000
339	A	522	VAL	0	0.032	0.013	10.470	0.117	0.117	0.000	0.000	0.000	0.000
340	A	523	ARG	1	0.953	0.965	12.159	0.126	0.126	0.000	0.000	0.000	0.000
341	A	524	THR	0	-0.016	-0.006	12.336	0.052	0.052	0.000	0.000	0.000	0.000
342	A	525	ASN	0	0.000	-0.007	13.928	0.063	0.063	0.000	0.000	0.000	0.000
343	A	526	VAL	0	0.007	0.018	16.684	0.043	0.043	0.000	0.000	0.000	0.000
344	A	527	MET	0	0.029	0.001	18.430	0.032	0.032	0.000	0.000	0.000	0.000
345	A	528	LYS	1	0.925	0.981	18.268	0.413	0.413	0.000	0.000	0.000	0.000
346	A	529	LEU	0	0.000	0.000	16.359	0.020	0.020	0.000	0.000	0.000	0.000
347	A	530	LEU	0	-0.056	-0.021	20.915	0.024	0.024	0.000	0.000	0.000	0.000
348	A	531	GLN	0	-0.073	-0.041	23.731	0.015	0.015	0.000	0.000	0.000	0.000
349	A	532	ILE	0	0.031	0.020	21.950	0.011	0.011	0.000	0.000	0.000	0.000
350	A	533	VAL	0	-0.020	-0.007	24.312	0.014	0.014	0.000	0.000	0.000	0.000
351	A	534	LYS	1	0.885	0.941	26.963	0.113	0.113	0.000	0.000	0.000	0.000
352	A	535	ASP	-1	-0.819	-0.894	29.005	-0.127	-0.127	0.000	0.000	0.000	0.000
353	A	536	ALA	0	-0.008	-0.004	29.151	0.008	0.008	0.000	0.000	0.000	0.000
354	A	537	ILE	0	-0.025	-0.016	30.877	0.009	0.009	0.000	0.000	0.000	0.000
355	A	538	GLY	0	-0.013	-0.006	33.190	0.006	0.006	0.000	0.000	0.000	0.000
356	A	539	SER	0	-0.097	-0.043	33.704	0.004	0.004	0.000	0.000	0.000	0.000
357	A	540	ALA	0	-0.038	-0.008	35.683	0.003	0.003	0.000	0.000	0.000	0.000
358	A	541	LEU	0	-0.034	-0.008	37.247	0.005	0.005	0.000	0.000	0.000	0.000

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