FMO DATABASE

FMODB ID: KZ3J3

Calculation Name: 5EWN-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5EWN

Chain ID: B

ChEMBL ID:

UniProt ID: Q82452

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4840486.851307
FMO2-HF: Nuclear repulsion	4715838.49677
FMO2-HF: Total energy	-124648.354537
FMO2-MP2: Total energy	-125011.966999

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:80:ALA)

Summations of interaction energy for fragment #1(B:80:ALA)

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.
43.055	48.189	3.581	-4.261	-4.452	-0.038

Interaction energy analysis for fragmet #1(B:80:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.911

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	82	CYS	0	-0.118	-0.074	3.852	0.416	1.544	-0.015	-0.426	-0.687	0.001
53	B	132	TYR	0	-0.034	-0.009	4.420	-8.269	-8.161	-0.001	-0.019	-0.088	0.000
127	B	206	TRP	0	-0.098	-0.051	2.912	-5.119	-4.708	0.073	-0.109	-0.374	0.000
175	B	255	PHE	0	0.052	0.020	4.244	4.395	4.587	-0.001	-0.065	-0.125	0.000
176	B	256	THR	0	-0.008	-0.023	2.230	-34.499	-31.274	3.518	-3.576	-3.167	-0.038
177	B	257	GLY	0	0.071	0.041	3.729	8.052	8.122	0.007	-0.066	-0.011	-0.001
4	B	83	GLN	0	0.033	0.011	6.601	0.669	0.669	0.000	0.000	0.000	0.000
5	B	84	ARG	1	0.820	0.895	10.338	23.104	23.104	0.000	0.000	0.000	0.000
6	B	85	ALA	0	0.049	0.036	13.185	0.158	0.158	0.000	0.000	0.000	0.000
7	B	86	THR	0	0.001	-0.014	16.316	0.152	0.152	0.000	0.000	0.000	0.000
8	B	87	ALA	0	0.018	0.021	19.797	0.159	0.159	0.000	0.000	0.000	0.000
9	B	88	THR	0	0.024	0.018	22.673	0.073	0.073	0.000	0.000	0.000	0.000
10	B	89	LEU	0	-0.032	-0.021	22.341	-0.192	-0.192	0.000	0.000	0.000	0.000
11	B	90	GLY	0	0.032	0.028	26.462	0.201	0.201	0.000	0.000	0.000	0.000
12	B	91	THR	0	-0.030	-0.028	30.310	-0.074	-0.074	0.000	0.000	0.000	0.000
13	B	92	VAL	0	-0.022	0.008	31.673	-0.045	-0.045	0.000	0.000	0.000	0.000
14	B	93	GLY	0	0.046	0.007	34.253	0.144	0.144	0.000	0.000	0.000	0.000
15	B	94	SER	0	-0.030	-0.031	38.013	0.028	0.028	0.000	0.000	0.000	0.000
16	B	95	ASN	0	0.003	0.015	40.043	0.214	0.214	0.000	0.000	0.000	0.000
17	B	96	THR	0	0.008	-0.013	41.884	0.211	0.211	0.000	0.000	0.000	0.000
18	B	97	SER	0	-0.060	-0.054	43.643	0.179	0.179	0.000	0.000	0.000	0.000
19	B	98	GLY	0	-0.026	-0.013	44.605	0.166	0.166	0.000	0.000	0.000	0.000
20	B	99	THR	0	-0.058	-0.045	43.208	-0.053	-0.053	0.000	0.000	0.000	0.000
21	B	100	THR	0	-0.006	-0.023	36.899	-0.046	-0.046	0.000	0.000	0.000	0.000
22	B	101	GLU	-1	-0.756	-0.822	38.412	-7.452	-7.452	0.000	0.000	0.000	0.000
23	B	102	ILE	0	-0.005	-0.003	30.993	-0.136	-0.136	0.000	0.000	0.000	0.000
24	B	103	GLU	-1	-0.853	-0.934	33.165	-8.500	-8.500	0.000	0.000	0.000	0.000
25	B	104	ALA	0	-0.020	-0.018	28.273	-0.160	-0.160	0.000	0.000	0.000	0.000
26	B	105	CYS	0	-0.010	0.005	26.708	-0.105	-0.105	0.000	0.000	0.000	0.000
27	B	106	ILE	0	-0.035	-0.006	21.397	-0.116	-0.116	0.000	0.000	0.000	0.000
28	B	107	LEU	0	0.049	0.014	20.632	-0.373	-0.373	0.000	0.000	0.000	0.000
29	B	108	LEU	0	0.010	-0.003	16.328	-0.216	-0.216	0.000	0.000	0.000	0.000
30	B	109	ASN	0	0.018	0.012	14.784	-1.410	-1.410	0.000	0.000	0.000	0.000
31	B	110	PRO	0	-0.035	-0.010	11.045	0.751	0.751	0.000	0.000	0.000	0.000
32	B	111	VAL	0	0.045	0.014	13.992	0.313	0.313	0.000	0.000	0.000	0.000
33	B	112	LEU	0	-0.045	-0.015	16.455	1.109	1.109	0.000	0.000	0.000	0.000
34	B	113	VAL	0	-0.067	-0.008	16.594	0.815	0.815	0.000	0.000	0.000	0.000
35	B	114	LYS	1	0.865	0.913	19.186	11.460	11.460	0.000	0.000	0.000	0.000
36	B	115	ASP	-1	-0.784	-0.898	22.282	-12.053	-12.053	0.000	0.000	0.000	0.000
37	B	116	ALA	0	0.016	0.022	20.497	0.178	0.178	0.000	0.000	0.000	0.000
38	B	117	THR	0	-0.006	-0.012	22.288	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	118	GLY	0	0.012	0.027	25.022	-0.084	-0.084	0.000	0.000	0.000	0.000
40	B	119	SER	0	-0.040	-0.030	20.574	-0.367	-0.367	0.000	0.000	0.000	0.000
41	B	120	THR	0	0.029	0.014	21.317	-0.516	-0.516	0.000	0.000	0.000	0.000
42	B	121	GLN	0	-0.020	-0.017	19.954	-0.643	-0.643	0.000	0.000	0.000	0.000
43	B	122	PHE	0	0.028	-0.006	16.494	-1.043	-1.043	0.000	0.000	0.000	0.000
44	B	123	GLY	0	-0.008	0.015	16.780	-0.501	-0.501	0.000	0.000	0.000	0.000
45	B	124	PRO	0	0.018	-0.006	13.951	-0.530	-0.530	0.000	0.000	0.000	0.000
46	B	125	VAL	0	-0.034	-0.004	12.097	-1.749	-1.749	0.000	0.000	0.000	0.000
47	B	126	GLN	0	0.051	0.024	12.389	-0.669	-0.669	0.000	0.000	0.000	0.000
48	B	127	ALA	0	0.028	0.018	13.952	-0.529	-0.529	0.000	0.000	0.000	0.000
49	B	128	LEU	0	-0.031	-0.007	7.589	-1.283	-1.283	0.000	0.000	0.000	0.000
50	B	129	GLY	0	0.009	-0.010	9.506	-1.975	-1.975	0.000	0.000	0.000	0.000
51	B	130	ALA	0	0.010	0.008	11.458	0.215	0.215	0.000	0.000	0.000	0.000
52	B	131	GLN	0	-0.050	-0.020	9.343	-0.956	-0.956	0.000	0.000	0.000	0.000
54	B	133	SER	0	-0.001	0.010	8.398	3.138	3.138	0.000	0.000	0.000	0.000
55	B	134	MET	0	-0.018	-0.004	7.602	2.979	2.979	0.000	0.000	0.000	0.000
56	B	135	TRP	0	-0.027	-0.020	6.878	-5.486	-5.486	0.000	0.000	0.000	0.000
57	B	136	LYS	1	0.950	0.983	6.095	35.295	35.295	0.000	0.000	0.000	0.000
58	B	137	LEU	0	0.046	0.029	8.923	-1.007	-1.007	0.000	0.000	0.000	0.000
59	B	138	LYS	1	0.914	0.951	6.345	32.235	32.235	0.000	0.000	0.000	0.000
60	B	139	TYR	0	-0.020	-0.009	10.650	0.977	0.977	0.000	0.000	0.000	0.000
61	B	140	LEU	0	0.009	0.023	14.424	-0.628	-0.628	0.000	0.000	0.000	0.000
62	B	141	ASN	0	-0.016	-0.009	17.171	0.766	0.766	0.000	0.000	0.000	0.000
63	B	142	VAL	0	0.056	0.027	20.484	-0.181	-0.181	0.000	0.000	0.000	0.000
64	B	143	LYS	1	0.798	0.890	23.440	12.269	12.269	0.000	0.000	0.000	0.000
65	B	144	LEU	0	0.016	0.018	26.064	0.000	0.000	0.000	0.000	0.000	0.000
66	B	145	THR	0	0.008	-0.007	29.612	0.146	0.146	0.000	0.000	0.000	0.000
67	B	146	SER	0	0.001	-0.004	32.151	0.050	0.050	0.000	0.000	0.000	0.000
68	B	147	MET	0	-0.045	-0.014	35.677	-0.088	-0.088	0.000	0.000	0.000	0.000
69	B	148	VAL	0	0.013	0.022	38.059	0.221	0.221	0.000	0.000	0.000	0.000
70	B	149	GLY	0	0.055	0.027	40.519	-0.147	-0.147	0.000	0.000	0.000	0.000
71	B	150	ALA	0	0.012	0.002	41.673	0.111	0.111	0.000	0.000	0.000	0.000
72	B	151	SER	0	0.001	0.002	43.419	0.052	0.052	0.000	0.000	0.000	0.000
73	B	152	ALA	0	-0.019	0.013	46.180	0.153	0.153	0.000	0.000	0.000	0.000
74	B	153	VAL	0	0.021	0.017	43.438	0.083	0.083	0.000	0.000	0.000	0.000
75	B	154	ASN	0	-0.047	-0.038	44.272	0.004	0.004	0.000	0.000	0.000	0.000
76	B	155	GLY	0	0.023	0.012	44.975	-0.020	-0.020	0.000	0.000	0.000	0.000
77	B	156	THR	0	-0.029	-0.003	39.034	0.008	0.008	0.000	0.000	0.000	0.000
78	B	157	VAL	0	-0.033	-0.013	36.586	-0.056	-0.056	0.000	0.000	0.000	0.000
79	B	158	LEU	0	0.014	0.011	31.205	-0.012	-0.012	0.000	0.000	0.000	0.000
80	B	159	ARG	1	0.819	0.868	31.761	8.770	8.770	0.000	0.000	0.000	0.000
81	B	160	VAL	0	-0.007	0.006	27.010	-0.123	-0.123	0.000	0.000	0.000	0.000
82	B	161	SER	0	-0.014	-0.014	27.143	0.133	0.133	0.000	0.000	0.000	0.000
83	B	162	LEU	0	0.004	0.005	20.000	-0.191	-0.191	0.000	0.000	0.000	0.000
84	B	163	ASN	0	-0.034	-0.029	23.888	0.183	0.183	0.000	0.000	0.000	0.000
85	B	164	PRO	0	-0.003	-0.026	21.288	-0.515	-0.515	0.000	0.000	0.000	0.000
86	B	165	THR	0	0.014	0.006	20.778	-0.459	-0.459	0.000	0.000	0.000	0.000
87	B	166	SER	0	-0.012	0.001	21.014	0.061	0.061	0.000	0.000	0.000	0.000
88	B	167	THR	0	-0.037	-0.006	23.826	0.155	0.155	0.000	0.000	0.000	0.000
89	B	168	PRO	0	0.012	0.018	27.227	0.095	0.095	0.000	0.000	0.000	0.000
90	B	169	SER	0	0.021	0.000	30.696	0.134	0.134	0.000	0.000	0.000	0.000
91	B	170	SER	0	-0.004	0.007	33.211	0.061	0.061	0.000	0.000	0.000	0.000
92	B	171	THR	0	-0.035	-0.014	32.779	0.005	0.005	0.000	0.000	0.000	0.000
93	B	172	SER	0	0.034	0.025	35.804	0.014	0.014	0.000	0.000	0.000	0.000
94	B	173	TRP	0	0.104	0.034	36.102	-0.265	-0.265	0.000	0.000	0.000	0.000
95	B	174	SER	0	0.003	-0.010	35.985	-0.195	-0.195	0.000	0.000	0.000	0.000
96	B	175	GLY	0	0.024	0.015	34.736	-0.140	-0.140	0.000	0.000	0.000	0.000
97	B	176	LEU	0	-0.022	-0.024	31.482	-0.285	-0.285	0.000	0.000	0.000	0.000
98	B	177	GLY	0	0.005	-0.005	31.166	-0.272	-0.272	0.000	0.000	0.000	0.000
99	B	178	ALA	0	-0.033	-0.004	32.196	-0.048	-0.048	0.000	0.000	0.000	0.000
100	B	179	ARG	1	0.783	0.882	27.220	10.310	10.310	0.000	0.000	0.000	0.000
101	B	180	LYS	1	0.878	0.943	22.351	12.877	12.877	0.000	0.000	0.000	0.000
102	B	181	HIS	0	-0.051	-0.035	26.184	-0.078	-0.078	0.000	0.000	0.000	0.000
103	B	182	LEU	0	-0.016	-0.010	28.042	-0.085	-0.085	0.000	0.000	0.000	0.000
104	B	183	ASP	-1	-0.771	-0.833	29.806	-8.811	-8.811	0.000	0.000	0.000	0.000
105	B	184	VAL	0	-0.048	-0.037	31.508	-0.070	-0.070	0.000	0.000	0.000	0.000
106	B	185	THR	0	-0.004	0.001	34.563	0.097	0.097	0.000	0.000	0.000	0.000
107	B	186	VAL	0	0.026	0.024	37.480	-0.183	-0.183	0.000	0.000	0.000	0.000
108	B	187	GLY	0	0.041	0.016	38.745	0.178	0.178	0.000	0.000	0.000	0.000
109	B	188	LYS	1	0.894	0.949	36.103	7.866	7.866	0.000	0.000	0.000	0.000
110	B	189	ASN	0	0.060	0.034	32.102	-0.055	-0.055	0.000	0.000	0.000	0.000
111	B	190	ALA	0	0.003	0.008	30.372	0.100	0.100	0.000	0.000	0.000	0.000
112	B	191	THR	0	-0.058	-0.050	23.998	-0.365	-0.365	0.000	0.000	0.000	0.000
113	B	192	PHE	0	0.027	0.036	24.037	0.021	0.021	0.000	0.000	0.000	0.000
114	B	193	LYS	1	0.945	0.969	21.277	11.815	11.815	0.000	0.000	0.000	0.000
115	B	194	LEU	0	-0.013	0.010	18.708	0.373	0.373	0.000	0.000	0.000	0.000
116	B	195	LYS	1	0.969	0.972	16.162	13.481	13.481	0.000	0.000	0.000	0.000
117	B	196	PRO	0	0.053	0.013	11.790	0.319	0.319	0.000	0.000	0.000	0.000
118	B	197	SER	0	-0.034	-0.024	13.795	-0.042	-0.042	0.000	0.000	0.000	0.000
119	B	198	ASP	-1	-0.814	-0.886	16.999	-13.369	-13.369	0.000	0.000	0.000	0.000
120	B	199	LEU	0	-0.029	-0.020	14.287	0.349	0.349	0.000	0.000	0.000	0.000
121	B	200	GLY	0	-0.018	0.012	12.907	-0.978	-0.978	0.000	0.000	0.000	0.000
122	B	201	GLY	0	0.012	-0.002	12.749	1.233	1.233	0.000	0.000	0.000	0.000
123	B	202	PRO	0	0.008	-0.004	14.271	-0.345	-0.345	0.000	0.000	0.000	0.000
124	B	203	ARG	1	0.813	0.896	11.810	18.817	18.817	0.000	0.000	0.000	0.000
125	B	204	ASP	-1	-0.880	-0.945	10.243	-26.442	-26.442	0.000	0.000	0.000	0.000
126	B	205	GLY	0	0.024	0.016	10.223	-1.918	-1.918	0.000	0.000	0.000	0.000
128	B	207	TRP	0	-0.002	0.022	10.259	2.276	2.276	0.000	0.000	0.000	0.000
129	B	208	LEU	0	0.000	-0.010	10.978	-2.611	-2.611	0.000	0.000	0.000	0.000
130	B	209	THR	0	-0.049	-0.049	10.173	1.338	1.338	0.000	0.000	0.000	0.000
131	B	210	ASN	0	0.019	-0.006	12.998	1.419	1.419	0.000	0.000	0.000	0.000
132	B	211	THR	0	0.035	-0.008	15.976	0.465	0.465	0.000	0.000	0.000	0.000
133	B	212	ASN	0	0.006	0.003	19.163	1.308	1.308	0.000	0.000	0.000	0.000
134	B	213	ASP	-1	-0.878	-0.913	18.872	-14.829	-14.829	0.000	0.000	0.000	0.000
135	B	214	ASN	0	-0.028	-0.012	19.103	-0.116	-0.116	0.000	0.000	0.000	0.000
136	B	215	ALA	0	0.024	0.014	20.463	-0.242	-0.242	0.000	0.000	0.000	0.000
137	B	216	SER	0	-0.006	-0.019	20.400	-0.391	-0.391	0.000	0.000	0.000	0.000
138	B	217	ASP	-1	-0.786	-0.861	16.606	-16.247	-16.247	0.000	0.000	0.000	0.000
139	B	218	THR	0	-0.054	-0.033	15.688	-1.660	-1.660	0.000	0.000	0.000	0.000
140	B	219	LEU	0	0.019	0.001	16.264	-0.675	-0.675	0.000	0.000	0.000	0.000
141	B	220	GLY	0	0.024	0.018	16.549	-0.494	-0.494	0.000	0.000	0.000	0.000
142	B	221	PRO	0	-0.015	0.009	16.274	0.895	0.895	0.000	0.000	0.000	0.000
143	B	222	SER	0	0.020	-0.014	19.257	-0.185	-0.185	0.000	0.000	0.000	0.000
144	B	223	ILE	0	-0.065	-0.027	20.958	0.253	0.253	0.000	0.000	0.000	0.000
145	B	224	GLU	-1	-0.719	-0.830	23.781	-10.418	-10.418	0.000	0.000	0.000	0.000
146	B	225	ILE	0	-0.050	-0.030	27.261	0.002	0.002	0.000	0.000	0.000	0.000
147	B	226	HIS	0	0.047	0.007	30.104	0.385	0.385	0.000	0.000	0.000	0.000
148	B	227	THR	0	0.010	0.012	33.735	0.040	0.040	0.000	0.000	0.000	0.000
149	B	228	LEU	0	-0.017	-0.006	37.014	0.053	0.053	0.000	0.000	0.000	0.000
150	B	229	GLY	0	0.053	0.043	40.226	0.001	0.001	0.000	0.000	0.000	0.000
151	B	230	ARG	1	0.923	0.966	42.968	6.231	6.231	0.000	0.000	0.000	0.000
152	B	231	THR	0	-0.026	-0.027	42.391	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	232	MET	0	-0.053	-0.009	44.717	0.078	0.078	0.000	0.000	0.000	0.000
154	B	233	SER	0	0.025	0.006	47.433	-0.131	-0.131	0.000	0.000	0.000	0.000
155	B	234	SER	0	-0.011	-0.028	49.493	0.120	0.120	0.000	0.000	0.000	0.000
156	B	235	TYR	0	-0.003	0.010	51.224	0.177	0.177	0.000	0.000	0.000	0.000
157	B	236	LYS	1	0.920	0.932	53.958	5.247	5.247	0.000	0.000	0.000	0.000
158	B	237	ASN	0	-0.021	0.013	52.196	-0.009	-0.009	0.000	0.000	0.000	0.000
159	B	238	GLU	-1	-0.875	-0.933	52.975	-5.701	-5.701	0.000	0.000	0.000	0.000
160	B	239	GLN	0	-0.006	-0.004	45.992	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	240	PHE	0	0.012	0.002	42.566	0.047	0.047	0.000	0.000	0.000	0.000
162	B	241	THR	0	0.000	-0.016	44.603	-0.078	-0.078	0.000	0.000	0.000	0.000
163	B	242	GLY	0	0.011	0.011	42.352	0.085	0.085	0.000	0.000	0.000	0.000
164	B	243	GLY	0	-0.004	-0.001	38.181	-0.111	-0.111	0.000	0.000	0.000	0.000
165	B	244	LEU	0	-0.030	-0.015	37.401	0.157	0.157	0.000	0.000	0.000	0.000
166	B	245	PHE	0	-0.009	-0.016	32.587	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	246	LEU	0	0.016	0.019	30.107	-0.027	-0.027	0.000	0.000	0.000	0.000
168	B	247	VAL	0	0.007	-0.002	26.136	-0.111	-0.111	0.000	0.000	0.000	0.000
169	B	248	GLU	-1	-0.818	-0.906	24.634	-11.734	-11.734	0.000	0.000	0.000	0.000
170	B	249	LEU	0	-0.026	-0.005	18.919	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	250	ALA	0	0.008	0.005	18.782	-0.270	-0.270	0.000	0.000	0.000	0.000
172	B	251	SER	0	-0.035	-0.048	14.381	-0.184	-0.184	0.000	0.000	0.000	0.000
173	B	252	GLU	-1	-0.820	-0.904	9.168	-26.494	-26.494	0.000	0.000	0.000	0.000
174	B	253	TRP	0	0.059	0.040	9.624	-0.324	-0.324	0.000	0.000	0.000	0.000
178	B	258	TYR	0	0.012	0.018	6.811	2.747	2.747	0.000	0.000	0.000	0.000
179	B	259	ALA	0	-0.003	-0.013	8.157	2.362	2.362	0.000	0.000	0.000	0.000
180	B	260	ALA	0	-0.003	0.015	11.742	-0.429	-0.429	0.000	0.000	0.000	0.000
181	B	261	ASN	0	0.005	-0.009	14.421	2.090	2.090	0.000	0.000	0.000	0.000
182	B	262	PRO	0	0.048	0.011	16.126	0.049	0.049	0.000	0.000	0.000	0.000
183	B	263	ASN	0	-0.013	-0.017	18.316	0.582	0.582	0.000	0.000	0.000	0.000
184	B	264	LEU	0	-0.030	-0.013	15.889	0.466	0.466	0.000	0.000	0.000	0.000
185	B	265	VAL	0	-0.020	-0.003	16.519	-0.306	-0.306	0.000	0.000	0.000	0.000
186	B	266	ASN	0	-0.005	-0.009	18.076	-0.175	-0.175	0.000	0.000	0.000	0.000
187	B	267	LEU	0	-0.014	0.036	19.599	0.816	0.816	0.000	0.000	0.000	0.000
188	B	268	VAL	0	0.012	0.006	22.524	-0.111	-0.111	0.000	0.000	0.000	0.000
189	B	269	LYS	1	0.783	0.889	19.895	14.750	14.750	0.000	0.000	0.000	0.000
190	B	270	SER	0	-0.014	-0.016	26.131	0.061	0.061	0.000	0.000	0.000	0.000
191	B	271	THR	0	-0.014	-0.023	29.746	-0.104	-0.104	0.000	0.000	0.000	0.000
192	B	272	ASP	-1	-0.796	-0.894	32.932	-8.053	-8.053	0.000	0.000	0.000	0.000
193	B	273	ASN	0	0.041	0.013	36.615	-0.143	-0.143	0.000	0.000	0.000	0.000
194	B	274	GLN	0	-0.027	-0.010	39.462	0.078	0.078	0.000	0.000	0.000	0.000
195	B	275	VAL	0	0.014	0.013	38.107	0.095	0.095	0.000	0.000	0.000	0.000
196	B	276	PRO	0	-0.038	-0.007	41.595	0.064	0.064	0.000	0.000	0.000	0.000
197	B	277	VAL	0	0.045	0.020	40.411	-0.098	-0.098	0.000	0.000	0.000	0.000
198	B	278	THR	0	-0.039	-0.039	43.314	0.284	0.284	0.000	0.000	0.000	0.000
199	B	279	PHE	0	0.006	0.012	39.326	-0.142	-0.142	0.000	0.000	0.000	0.000
200	B	280	GLU	-1	-0.841	-0.891	44.548	-6.421	-6.421	0.000	0.000	0.000	0.000
201	B	281	GLY	0	0.072	0.020	44.777	-0.202	-0.202	0.000	0.000	0.000	0.000
202	B	282	SER	0	-0.009	-0.011	46.730	0.121	0.121	0.000	0.000	0.000	0.000
203	B	283	ALA	0	0.006	0.002	47.789	-0.133	-0.133	0.000	0.000	0.000	0.000
204	B	284	GLY	0	0.022	0.016	46.706	0.098	0.098	0.000	0.000	0.000	0.000
205	B	285	SER	0	-0.008	0.002	45.593	-0.117	-0.117	0.000	0.000	0.000	0.000
206	B	286	PRO	0	-0.015	-0.014	40.470	-0.036	-0.036	0.000	0.000	0.000	0.000
207	B	287	LEU	0	-0.023	-0.005	39.356	0.172	0.172	0.000	0.000	0.000	0.000
208	B	288	ILE	0	-0.028	-0.019	40.207	-0.220	-0.220	0.000	0.000	0.000	0.000
209	B	289	MET	0	0.012	0.026	36.246	0.101	0.101	0.000	0.000	0.000	0.000
210	B	290	ASN	0	-0.073	-0.049	40.782	-0.104	-0.104	0.000	0.000	0.000	0.000
211	B	291	VAL	0	0.073	0.033	38.845	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	292	SER	0	0.030	0.023	42.065	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	293	GLU	-1	-0.742	-0.847	42.118	-7.279	-7.279	0.000	0.000	0.000	0.000
214	B	294	GLY	0	0.011	0.012	42.585	-0.069	-0.069	0.000	0.000	0.000	0.000
215	B	295	SER	0	0.006	0.016	39.567	-0.136	-0.136	0.000	0.000	0.000	0.000
216	B	296	HIS	0	0.011	0.007	33.534	-0.176	-0.176	0.000	0.000	0.000	0.000
217	B	297	PHE	0	0.034	0.020	32.587	-0.175	-0.175	0.000	0.000	0.000	0.000
218	B	298	ALA	0	0.023	0.013	35.270	-0.184	-0.184	0.000	0.000	0.000	0.000
219	B	299	ARG	1	0.880	0.926	37.055	7.777	7.777	0.000	0.000	0.000	0.000
220	B	300	THR	0	-0.028	-0.021	31.045	-0.139	-0.139	0.000	0.000	0.000	0.000
221	B	301	VAL	0	-0.005	0.001	32.407	-0.235	-0.235	0.000	0.000	0.000	0.000
222	B	302	LEU	0	-0.059	-0.036	33.361	-0.085	-0.085	0.000	0.000	0.000	0.000
223	B	303	ALA	0	-0.023	0.004	33.300	0.003	0.003	0.000	0.000	0.000	0.000
224	B	304	ARG	1	0.820	0.894	24.221	11.827	11.827	0.000	0.000	0.000	0.000
225	B	305	SER	0	-0.045	-0.024	29.285	-0.382	-0.382	0.000	0.000	0.000	0.000
226	B	306	THR	0	0.025	0.025	28.167	0.262	0.262	0.000	0.000	0.000	0.000
227	B	307	THR	0	0.023	0.012	31.198	0.169	0.169	0.000	0.000	0.000	0.000
228	B	308	PRO	0	-0.053	-0.026	33.145	-0.196	-0.196	0.000	0.000	0.000	0.000
229	B	309	THR	0	-0.007	0.005	30.929	0.090	0.090	0.000	0.000	0.000	0.000
230	B	310	THR	0	-0.079	-0.027	32.339	0.260	0.260	0.000	0.000	0.000	0.000
231	B	311	LEU	0	0.010	-0.003	35.123	0.142	0.142	0.000	0.000	0.000	0.000
232	B	312	ALA	0	-0.026	-0.005	38.053	-0.147	-0.147	0.000	0.000	0.000	0.000
233	B	313	ARG	1	0.802	0.889	36.875	8.330	8.330	0.000	0.000	0.000	0.000
234	B	314	ALA	0	0.052	0.009	41.665	0.048	0.048	0.000	0.000	0.000	0.000
235	B	315	GLY	0	-0.005	0.003	44.951	-0.027	-0.027	0.000	0.000	0.000	0.000
236	B	316	GLU	-1	-0.876	-0.920	39.428	-7.998	-7.998	0.000	0.000	0.000	0.000
237	B	317	ARG	1	0.864	0.914	41.857	7.183	7.183	0.000	0.000	0.000	0.000
238	B	318	THR	0	0.028	0.006	38.001	-0.134	-0.134	0.000	0.000	0.000	0.000
239	B	319	THR	0	-0.003	-0.002	35.011	0.034	0.034	0.000	0.000	0.000	0.000
240	B	320	SER	0	0.008	-0.006	31.936	-0.164	-0.164	0.000	0.000	0.000	0.000
241	B	321	ASP	-1	-0.770	-0.888	28.987	-9.962	-9.962	0.000	0.000	0.000	0.000
242	B	322	THR	0	-0.032	0.000	27.052	-0.542	-0.542	0.000	0.000	0.000	0.000
243	B	323	VAL	0	-0.048	-0.024	26.629	0.459	0.459	0.000	0.000	0.000	0.000
244	B	324	TRP	0	0.001	-0.009	27.090	-0.470	-0.470	0.000	0.000	0.000	0.000
245	B	325	GLN	0	0.031	0.005	25.535	0.152	0.152	0.000	0.000	0.000	0.000
246	B	326	VAL	0	-0.030	-0.021	28.457	0.014	0.014	0.000	0.000	0.000	0.000
247	B	327	LEU	0	0.003	-0.003	29.955	-0.059	-0.059	0.000	0.000	0.000	0.000
248	B	328	ASN	0	0.021	0.006	32.445	0.131	0.131	0.000	0.000	0.000	0.000
249	B	329	THR	0	-0.048	-0.044	34.472	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	330	ALA	0	0.039	0.012	36.779	0.208	0.208	0.000	0.000	0.000	0.000
251	B	331	VAL	0	-0.003	-0.001	38.684	0.227	0.227	0.000	0.000	0.000	0.000
252	B	332	SER	0	-0.054	-0.053	38.968	0.229	0.229	0.000	0.000	0.000	0.000
253	B	333	ALA	0	-0.046	-0.015	40.707	0.086	0.086	0.000	0.000	0.000	0.000
254	B	334	ALA	0	-0.032	-0.021	42.494	0.119	0.119	0.000	0.000	0.000	0.000
255	B	335	GLU	-1	-0.785	-0.910	46.005	-6.407	-6.407	0.000	0.000	0.000	0.000
256	B	336	LEU	0	-0.027	-0.007	40.417	-0.121	-0.121	0.000	0.000	0.000	0.000
257	B	337	VAL	0	-0.035	0.002	44.861	-0.013	-0.013	0.000	0.000	0.000	0.000
258	B	338	THR	0	-0.024	-0.028	41.741	-0.109	-0.109	0.000	0.000	0.000	0.000
259	B	339	PRO	0	0.015	0.011	44.562	0.110	0.110	0.000	0.000	0.000	0.000
260	B	340	PRO	0	-0.017	0.024	44.654	-0.188	-0.188	0.000	0.000	0.000	0.000
261	B	341	PRO	0	0.044	0.020	41.831	0.050	0.050	0.000	0.000	0.000	0.000
262	B	342	PHE	0	0.060	0.006	37.172	-0.129	-0.129	0.000	0.000	0.000	0.000
263	B	343	ASN	0	0.022	0.004	40.398	-0.110	-0.110	0.000	0.000	0.000	0.000
264	B	344	TRP	0	0.021	0.006	34.428	-0.058	-0.058	0.000	0.000	0.000	0.000
265	B	345	LEU	0	-0.023	0.009	33.657	-0.123	-0.123	0.000	0.000	0.000	0.000
266	B	346	VAL	0	0.008	0.000	36.647	-0.161	-0.161	0.000	0.000	0.000	0.000
267	B	347	LYS	1	0.936	0.969	38.905	7.195	7.195	0.000	0.000	0.000	0.000
268	B	348	GLY	0	0.013	0.009	36.205	0.021	0.021	0.000	0.000	0.000	0.000
269	B	349	GLY	0	0.018	0.016	34.744	-0.260	-0.260	0.000	0.000	0.000	0.000
270	B	350	TRP	0	-0.010	-0.014	26.599	-0.230	-0.230	0.000	0.000	0.000	0.000
271	B	351	TRP	0	-0.019	-0.010	31.883	0.110	0.110	0.000	0.000	0.000	0.000
272	B	352	PHE	0	0.038	0.016	25.806	-0.256	-0.256	0.000	0.000	0.000	0.000
273	B	353	VAL	0	-0.019	-0.011	30.861	0.382	0.382	0.000	0.000	0.000	0.000
274	B	354	LYS	1	0.884	0.947	30.400	9.494	9.494	0.000	0.000	0.000	0.000
275	B	355	LEU	0	-0.001	0.009	33.303	0.301	0.301	0.000	0.000	0.000	0.000
276	B	356	ILE	0	-0.031	-0.023	35.886	-0.063	-0.063	0.000	0.000	0.000	0.000
277	B	357	ALA	0	0.008	0.004	38.799	0.060	0.060	0.000	0.000	0.000	0.000
278	B	358	GLY	0	-0.031	-0.004	39.977	0.129	0.129	0.000	0.000	0.000	0.000
279	B	359	ARG	1	0.832	0.889	43.532	6.861	6.861	0.000	0.000	0.000	0.000
280	B	360	THR	0	0.020	0.009	44.890	0.070	0.070	0.000	0.000	0.000	0.000
281	B	361	ARG	1	0.879	0.915	47.193	6.541	6.541	0.000	0.000	0.000	0.000
282	B	362	THR	0	0.052	0.014	47.967	-0.141	-0.141	0.000	0.000	0.000	0.000
283	B	363	GLY	0	0.041	0.026	47.890	0.008	0.008	0.000	0.000	0.000	0.000
284	B	364	SER	0	-0.040	-0.010	44.776	-0.099	-0.099	0.000	0.000	0.000	0.000
285	B	365	ARG	1	0.841	0.902	40.142	7.610	7.610	0.000	0.000	0.000	0.000
286	B	366	SER	0	0.020	0.013	41.439	0.064	0.064	0.000	0.000	0.000	0.000
287	B	367	PHE	0	0.042	0.021	34.451	-0.136	-0.136	0.000	0.000	0.000	0.000
288	B	368	TYR	0	0.045	0.027	36.792	0.246	0.246	0.000	0.000	0.000	0.000
289	B	369	VAL	0	0.018	0.008	35.563	-0.267	-0.267	0.000	0.000	0.000	0.000
290	B	370	TYR	0	0.005	0.005	31.906	0.133	0.133	0.000	0.000	0.000	0.000
291	B	371	PRO	0	-0.001	0.000	32.610	-0.133	-0.133	0.000	0.000	0.000	0.000
292	B	372	SER	0	0.010	-0.022	28.368	-0.318	-0.318	0.000	0.000	0.000	0.000
293	B	373	TYR	0	0.026	-0.016	21.905	0.351	0.351	0.000	0.000	0.000	0.000
294	B	374	GLN	0	0.105	0.040	24.042	-0.538	-0.538	0.000	0.000	0.000	0.000
295	B	375	ASP	-1	-0.841	-0.890	26.848	-9.719	-9.719	0.000	0.000	0.000	0.000
296	B	376	ALA	0	-0.031	-0.020	28.327	0.243	0.243	0.000	0.000	0.000	0.000
297	B	377	LEU	0	-0.013	0.002	23.142	0.228	0.228	0.000	0.000	0.000	0.000
298	B	378	SER	0	-0.087	-0.057	27.793	0.112	0.112	0.000	0.000	0.000	0.000
299	B	379	ASN	0	0.002	0.016	30.408	0.393	0.393	0.000	0.000	0.000	0.000
300	B	380	LYS	1	0.968	0.983	31.808	9.955	9.955	0.000	0.000	0.000	0.000
301	B	381	PRO	0	-0.002	-0.002	34.835	-0.133	-0.133	0.000	0.000	0.000	0.000
302	B	382	ALA	0	0.023	0.007	36.925	0.082	0.082	0.000	0.000	0.000	0.000
303	B	383	LEU	0	-0.017	0.003	38.335	0.171	0.171	0.000	0.000	0.000	0.000
304	B	384	CYS	0	-0.022	-0.002	41.850	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	385	THR	0	0.006	-0.016	44.829	0.061	0.061	0.000	0.000	0.000	0.000
306	B	386	GLY	0	0.008	-0.004	47.692	0.159	0.159	0.000	0.000	0.000	0.000
307	B	387	SER	0	0.002	0.002	49.222	-0.126	-0.126	0.000	0.000	0.000	0.000
308	B	388	THR	0	0.006	0.016	47.868	0.006	0.006	0.000	0.000	0.000	0.000
309	B	389	PRO	0	0.082	0.032	48.116	0.149	0.149	0.000	0.000	0.000	0.000
310	B	390	GLY	0	0.031	0.029	50.586	0.095	0.095	0.000	0.000	0.000	0.000
311	B	391	GLY	0	-0.024	-0.009	52.087	0.097	0.097	0.000	0.000	0.000	0.000
312	B	392	MET	0	-0.022	-0.007	52.649	0.146	0.146	0.000	0.000	0.000	0.000
313	B	393	ARG	1	0.874	0.926	55.384	5.594	5.594	0.000	0.000	0.000	0.000
314	B	394	THR	0	0.009	-0.002	58.507	0.001	0.001	0.000	0.000	0.000	0.000
315	B	395	ARG	1	0.844	0.936	48.249	6.340	6.340	0.000	0.000	0.000	0.000
316	B	396	ASN	0	0.006	-0.012	51.761	0.021	0.021	0.000	0.000	0.000	0.000
317	B	397	PRO	0	-0.041	-0.012	48.685	-0.084	-0.084	0.000	0.000	0.000	0.000
318	B	398	VAL	0	-0.015	0.009	45.359	0.097	0.097	0.000	0.000	0.000	0.000
319	B	399	THR	0	-0.022	-0.022	44.484	-0.097	-0.097	0.000	0.000	0.000	0.000
320	B	400	THR	0	-0.040	-0.018	39.804	0.087	0.087	0.000	0.000	0.000	0.000
321	B	401	THR	-1	-0.727	-0.789	37.601	-8.330	-8.330	0.000	0.000	0.000	0.000
322	B	402	LEU	0	-0.028	-0.013	34.662	-0.087	-0.087	0.000	0.000	0.000	0.000
323	B	403	GLN	0	0.034	0.013	30.018	-0.427	-0.427	0.000	0.000	0.000	0.000
324	B	404	PHE	0	-0.031	-0.019	29.860	0.001	0.001	0.000	0.000	0.000	0.000
325	B	405	THR	0	-0.030	-0.033	23.383	-0.379	-0.379	0.000	0.000	0.000	0.000
326	B	406	GLN	0	-0.005	0.011	24.903	0.219	0.219	0.000	0.000	0.000	0.000
327	B	407	MET	0	-0.007	-0.002	22.580	-0.498	-0.498	0.000	0.000	0.000	0.000
328	B	408	ASN	0	0.025	0.018	21.511	-0.525	-0.525	0.000	0.000	0.000	0.000
329	B	409	GLN	0	0.072	0.026	22.626	0.708	0.708	0.000	0.000	0.000	0.000
330	B	410	PRO	0	-0.027	0.008	23.091	-0.564	-0.564	0.000	0.000	0.000	0.000
331	B	411	SER	-1	-0.846	-0.903	24.407	-12.230	-12.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:80:ALA)