FMO DATABASE

FMODB ID: 17NMZ

Calculation Name: 1YF5-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YF5

Chain ID: L

ChEMBL ID:

UniProt ID: P45782

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	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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2917148.248355
FMO2-HF: Nuclear repulsion	2824807.391497
FMO2-HF: Total energy	-92340.856859
FMO2-MP2: Total energy	-92611.974714

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(L:2:SER)

Summations of interaction energy for fragment #1(L:2: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.
-2.262	2.581	0.527	-2.194	-3.176	0

Interaction energy analysis for fragmet #1(L:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.004

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	L	4	PHE	0	-0.012	-0.019	3.625	1.802	4.468	0.028	-1.311	-1.383	0.002
4	L	5	LEU	0	0.019	0.017	6.571	-0.523	-0.523	0.000	0.000	0.000	0.000
5	L	6	THR	0	-0.006	-0.018	10.112	0.253	0.253	0.000	0.000	0.000	0.000
6	L	7	VAL	0	0.001	-0.009	12.822	-0.082	-0.082	0.000	0.000	0.000	0.000
7	L	8	ARG	1	0.762	0.863	16.297	0.013	0.013	0.000	0.000	0.000	0.000
8	L	9	LEU	0	-0.010	-0.010	19.616	-0.009	-0.009	0.000	0.000	0.000	0.000
9	L	10	SER	0	0.052	0.014	21.665	0.005	0.005	0.000	0.000	0.000	0.000
10	L	11	SER	0	-0.067	-0.071	25.306	0.003	0.003	0.000	0.000	0.000	0.000
11	L	12	GLN	0	-0.060	-0.038	28.251	0.000	0.000	0.000	0.000	0.000	0.000
12	L	13	LYS	1	0.788	0.888	26.666	-0.097	-0.097	0.000	0.000	0.000	0.000
13	L	14	GLU	-1	-0.870	-0.933	28.038	0.026	0.026	0.000	0.000	0.000	0.000
14	L	15	ALA	0	0.016	0.024	27.952	-0.010	-0.010	0.000	0.000	0.000	0.000
15	L	16	ASP	-1	-0.885	-0.939	25.642	-0.048	-0.048	0.000	0.000	0.000	0.000
16	L	17	ILE	0	-0.023	0.002	19.924	0.009	0.009	0.000	0.000	0.000	0.000
17	L	18	PRO	0	-0.019	-0.025	20.345	-0.018	-0.018	0.000	0.000	0.000	0.000
18	L	19	TRP	0	-0.034	-0.006	15.053	0.019	0.019	0.000	0.000	0.000	0.000
19	L	20	LEU	0	-0.039	-0.035	12.298	-0.051	-0.051	0.000	0.000	0.000	0.000
20	L	21	VAL	0	0.001	0.016	9.365	0.081	0.081	0.000	0.000	0.000	0.000
21	L	22	TRP	0	-0.007	-0.016	7.186	-0.038	-0.038	0.000	0.000	0.000	0.000
22	L	23	SER	0	0.033	-0.007	5.839	-0.713	-0.713	0.000	0.000	0.000	0.000
23	L	24	ALA	0	-0.020	-0.025	3.272	0.261	0.617	0.008	-0.105	-0.259	0.000
24	L	25	GLU	-1	-0.984	-0.976	2.272	-4.550	-2.933	0.490	-0.719	-1.388	-0.002
25	L	26	GLN	0	-0.041	-0.033	4.062	1.511	1.715	0.001	-0.059	-0.146	0.000
26	L	27	GLN	0	-0.063	-0.019	7.233	0.564	0.564	0.000	0.000	0.000	0.000
27	L	28	GLU	-1	-0.919	-0.959	9.177	-0.800	-0.800	0.000	0.000	0.000	0.000
28	L	29	VAL	0	-0.020	-0.021	10.347	-0.207	-0.207	0.000	0.000	0.000	0.000
29	L	30	ILE	0	-0.019	0.011	8.627	0.084	0.084	0.000	0.000	0.000	0.000
30	L	31	ALA	0	-0.002	-0.010	12.635	0.119	0.119	0.000	0.000	0.000	0.000
31	L	32	SER	0	-0.061	-0.032	14.713	-0.014	-0.014	0.000	0.000	0.000	0.000
32	L	33	GLY	0	0.020	0.018	17.375	0.001	0.001	0.000	0.000	0.000	0.000
33	L	34	GLN	0	-0.046	-0.035	20.324	-0.008	-0.008	0.000	0.000	0.000	0.000
34	L	35	VAL	0	0.011	0.024	20.079	-0.013	-0.013	0.000	0.000	0.000	0.000
35	L	36	ALA	0	0.012	0.004	22.897	0.010	0.010	0.000	0.000	0.000	0.000
36	L	37	GLY	0	0.057	0.040	25.518	0.006	0.006	0.000	0.000	0.000	0.000
37	L	38	TRP	0	-0.024	-0.057	23.506	0.012	0.012	0.000	0.000	0.000	0.000
38	L	39	GLU	-1	-0.832	-0.912	23.390	0.092	0.092	0.000	0.000	0.000	0.000
39	L	40	ALA	0	0.008	0.026	24.084	0.002	0.002	0.000	0.000	0.000	0.000
40	L	41	LEU	0	0.005	0.008	18.180	-0.011	-0.011	0.000	0.000	0.000	0.000
41	L	42	HIS	0	-0.026	-0.032	18.787	0.015	0.015	0.000	0.000	0.000	0.000
42	L	43	GLU	-1	-0.959	-0.980	19.916	-0.054	-0.054	0.000	0.000	0.000	0.000
43	L	44	ILE	0	-0.022	-0.013	15.975	-0.034	-0.034	0.000	0.000	0.000	0.000
44	L	45	GLU	-1	-0.911	-0.949	15.066	0.054	0.054	0.000	0.000	0.000	0.000
45	L	46	SER	0	-0.005	-0.007	14.063	0.016	0.016	0.000	0.000	0.000	0.000
46	L	47	TYR	0	-0.040	-0.028	11.979	-0.092	-0.092	0.000	0.000	0.000	0.000
47	L	48	ALA	0	0.010	0.011	10.306	-0.041	-0.041	0.000	0.000	0.000	0.000
48	L	49	ASP	-1	-0.850	-0.922	9.725	0.215	0.215	0.000	0.000	0.000	0.000
49	L	50	GLN	0	-0.150	-0.090	6.972	0.003	0.003	0.000	0.000	0.000	0.000
50	L	51	ARG	1	0.825	0.923	4.928	0.588	0.588	0.000	0.000	0.000	0.000
51	L	52	SER	0	-0.013	0.007	4.843	0.210	0.210	0.000	0.000	0.000	0.000
52	L	53	VAL	0	0.001	-0.003	6.593	-0.356	-0.356	0.000	0.000	0.000	0.000
53	L	54	VAL	0	-0.033	-0.025	9.030	0.189	0.189	0.000	0.000	0.000	0.000
54	L	55	VAL	0	0.021	0.004	11.695	-0.140	-0.140	0.000	0.000	0.000	0.000
55	L	56	LEU	0	-0.025	-0.019	15.399	0.010	0.010	0.000	0.000	0.000	0.000
56	L	57	LEU	0	0.019	0.002	17.843	-0.024	-0.024	0.000	0.000	0.000	0.000
57	L	58	ALA	0	0.019	0.013	21.144	-0.010	-0.010	0.000	0.000	0.000	0.000
58	L	59	ALA	0	-0.010	-0.025	24.257	0.009	0.009	0.000	0.000	0.000	0.000
59	L	60	SER	0	-0.040	-0.035	26.195	0.005	0.005	0.000	0.000	0.000	0.000
60	L	61	ASP	-1	-0.800	-0.853	26.362	0.080	0.080	0.000	0.000	0.000	0.000
61	L	62	LEU	0	-0.093	-0.058	23.073	0.021	0.021	0.000	0.000	0.000	0.000
62	L	63	ILE	0	0.026	0.030	27.768	-0.011	-0.011	0.000	0.000	0.000	0.000
63	L	64	LEU	0	-0.034	-0.035	24.896	0.016	0.016	0.000	0.000	0.000	0.000
64	L	65	THR	0	-0.021	-0.026	28.887	-0.012	-0.012	0.000	0.000	0.000	0.000
65	L	66	SER	0	-0.035	-0.043	30.442	0.007	0.007	0.000	0.000	0.000	0.000
66	L	67	VAL	0	0.000	0.015	32.686	-0.003	-0.003	0.000	0.000	0.000	0.000
67	L	68	GLU	-1	-0.906	-0.957	34.851	0.054	0.054	0.000	0.000	0.000	0.000
68	L	69	ILE	0	-0.074	-0.038	33.050	0.007	0.007	0.000	0.000	0.000	0.000
69	L	70	PRO	0	0.027	0.007	37.001	-0.005	-0.005	0.000	0.000	0.000	0.000
70	L	71	PRO	0	0.035	0.015	39.186	0.004	0.004	0.000	0.000	0.000	0.000
71	L	72	GLY	0	-0.027	-0.013	39.063	0.000	0.000	0.000	0.000	0.000	0.000
72	L	73	ALA	0	-0.029	-0.014	37.968	0.005	0.005	0.000	0.000	0.000	0.000
73	L	74	SER	0	0.079	0.025	33.138	0.005	0.005	0.000	0.000	0.000	0.000
74	L	75	ARG	1	0.856	0.923	31.918	-0.110	-0.110	0.000	0.000	0.000	0.000
75	L	76	GLN	0	0.026	0.004	32.056	0.015	0.015	0.000	0.000	0.000	0.000
76	L	77	LEU	0	0.013	0.009	31.240	0.004	0.004	0.000	0.000	0.000	0.000
77	L	78	GLU	-1	-0.831	-0.919	26.430	0.204	0.204	0.000	0.000	0.000	0.000
78	L	79	ASN	0	-0.035	-0.023	30.763	0.005	0.005	0.000	0.000	0.000	0.000
79	L	80	MET	0	-0.068	-0.038	33.394	-0.006	-0.006	0.000	0.000	0.000	0.000
80	L	81	LEU	0	0.019	0.018	29.662	-0.006	-0.006	0.000	0.000	0.000	0.000
81	L	82	PRO	0	0.029	0.015	33.079	-0.005	-0.005	0.000	0.000	0.000	0.000
82	L	83	TYR	0	-0.012	-0.012	35.477	-0.006	-0.006	0.000	0.000	0.000	0.000
83	L	84	LEU	0	-0.090	-0.043	35.413	-0.005	-0.005	0.000	0.000	0.000	0.000
84	L	85	LEU	0	0.031	0.016	32.908	-0.002	-0.002	0.000	0.000	0.000	0.000
85	L	86	GLU	-1	-0.900	-0.939	37.219	0.074	0.074	0.000	0.000	0.000	0.000
86	L	87	ASP	-1	-0.995	-0.997	39.992	0.057	0.057	0.000	0.000	0.000	0.000
87	L	88	GLU	-1	-0.927	-0.931	35.686	0.061	0.061	0.000	0.000	0.000	0.000
88	L	89	ILE	0	-0.046	-0.017	34.413	0.002	0.002	0.000	0.000	0.000	0.000
89	L	90	ALA	0	-0.026	-0.017	37.187	-0.004	-0.004	0.000	0.000	0.000	0.000
90	L	91	GLN	0	-0.139	-0.080	33.205	-0.002	-0.002	0.000	0.000	0.000	0.000
91	L	92	ASP	-1	-0.850	-0.923	37.730	0.080	0.080	0.000	0.000	0.000	0.000
92	L	93	VAL	0	0.049	0.021	35.712	0.008	0.008	0.000	0.000	0.000	0.000
93	L	94	GLU	-1	-0.951	-0.979	34.391	0.109	0.109	0.000	0.000	0.000	0.000
94	L	95	ASP	-1	-0.862	-0.902	33.091	0.118	0.118	0.000	0.000	0.000	0.000
95	L	96	VAL	0	-0.034	-0.008	29.983	0.013	0.013	0.000	0.000	0.000	0.000
96	L	97	HIS	0	-0.078	-0.030	22.669	-0.012	-0.012	0.000	0.000	0.000	0.000
97	L	98	PHE	0	0.065	0.018	27.132	-0.006	-0.006	0.000	0.000	0.000	0.000
98	L	99	CYS	0	-0.085	-0.030	21.583	0.016	0.016	0.000	0.000	0.000	0.000
99	L	100	VAL	0	0.013	0.004	25.217	-0.017	-0.017	0.000	0.000	0.000	0.000
100	L	101	LEU	0	-0.059	-0.013	21.384	0.024	0.024	0.000	0.000	0.000	0.000
101	L	102	SER	0	-0.098	-0.067	23.530	0.001	0.001	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.909	0.944	26.330	-0.142	-0.142	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.008	0.025	29.279	-0.002	-0.002	0.000	0.000	0.000	0.000
104	L	105	ARG	1	0.853	0.922	31.979	-0.056	-0.056	0.000	0.000	0.000	0.000
105	L	106	GLU	-1	-0.843	-0.934	35.423	0.055	0.055	0.000	0.000	0.000	0.000
106	L	107	THR	0	0.020	0.020	33.248	0.003	0.003	0.000	0.000	0.000	0.000
107	L	108	ALA	0	-0.011	-0.018	30.042	0.003	0.003	0.000	0.000	0.000	0.000
108	L	109	ASP	-1	-0.717	-0.772	27.231	0.072	0.072	0.000	0.000	0.000	0.000
109	L	110	VAL	0	-0.025	-0.031	26.953	0.018	0.018	0.000	0.000	0.000	0.000
110	L	111	VAL	0	0.028	0.014	23.093	-0.009	-0.009	0.000	0.000	0.000	0.000
111	L	112	GLY	0	0.015	0.002	26.196	0.010	0.010	0.000	0.000	0.000	0.000
112	L	113	VAL	0	-0.009	-0.005	23.868	-0.005	-0.005	0.000	0.000	0.000	0.000
113	L	114	ASP	-1	-0.721	-0.842	27.144	0.136	0.136	0.000	0.000	0.000	0.000
114	L	115	ARG	1	0.813	0.884	27.069	-0.147	-0.147	0.000	0.000	0.000	0.000
115	L	116	LEU	0	-0.010	-0.016	27.005	0.019	0.019	0.000	0.000	0.000	0.000
116	L	117	TRP	0	0.050	0.023	24.240	0.015	0.015	0.000	0.000	0.000	0.000
117	L	118	LEU	0	0.047	0.031	20.361	0.011	0.011	0.000	0.000	0.000	0.000
118	L	119	ARG	1	0.821	0.910	21.141	-0.278	-0.278	0.000	0.000	0.000	0.000
119	L	120	ALA	0	0.010	-0.002	23.564	0.014	0.014	0.000	0.000	0.000	0.000
120	L	121	CYS	0	-0.017	-0.006	20.902	-0.003	-0.003	0.000	0.000	0.000	0.000
121	L	122	LEU	0	-0.015	-0.008	17.211	0.019	0.019	0.000	0.000	0.000	0.000
122	L	123	ASP	-1	-0.837	-0.911	19.185	0.318	0.318	0.000	0.000	0.000	0.000
123	L	124	HIS	0	-0.008	0.007	21.482	-0.001	-0.001	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.028	0.011	16.295	-0.006	-0.006	0.000	0.000	0.000	0.000
125	L	126	LYS	1	0.848	0.916	17.015	-0.297	-0.297	0.000	0.000	0.000	0.000
126	L	127	ALA	0	-0.073	-0.038	18.075	-0.002	-0.002	0.000	0.000	0.000	0.000
127	L	128	CYS	0	-0.048	-0.010	18.447	-0.026	-0.026	0.000	0.000	0.000	0.000
128	L	129	GLY	0	0.019	0.015	15.958	-0.027	-0.027	0.000	0.000	0.000	0.000
129	L	130	PHE	0	-0.026	-0.025	12.930	0.048	0.048	0.000	0.000	0.000	0.000
130	L	131	ASP	-1	-0.784	-0.864	8.565	1.585	1.585	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.036	-0.019	10.035	0.264	0.264	0.000	0.000	0.000	0.000
132	L	133	LYS	1	0.802	0.877	7.288	-1.847	-1.847	0.000	0.000	0.000	0.000
133	L	134	ARG	1	0.768	0.871	9.411	-0.648	-0.648	0.000	0.000	0.000	0.000
134	L	135	VAL	0	0.040	0.028	12.309	-0.051	-0.051	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.031	-0.006	14.447	0.003	0.003	0.000	0.000	0.000	0.000
136	L	137	PRO	0	0.064	0.031	18.039	-0.012	-0.012	0.000	0.000	0.000	0.000
137	L	138	ASP	-1	-0.697	-0.835	19.730	0.041	0.041	0.000	0.000	0.000	0.000
138	L	139	VAL	0	0.021	0.008	20.785	-0.023	-0.023	0.000	0.000	0.000	0.000
139	L	140	LEU	0	-0.104	-0.049	20.408	-0.012	-0.012	0.000	0.000	0.000	0.000
140	L	141	ALA	0	-0.019	-0.014	17.023	0.015	0.015	0.000	0.000	0.000	0.000
141	L	142	ILE	0	-0.004	0.014	18.457	-0.045	-0.045	0.000	0.000	0.000	0.000
142	L	143	PRO	0	-0.003	0.013	18.363	0.019	0.019	0.000	0.000	0.000	0.000
143	L	144	ARG	1	0.826	0.900	20.229	0.037	0.037	0.000	0.000	0.000	0.000
144	L	145	PRO	0	0.019	0.016	23.077	-0.008	-0.008	0.000	0.000	0.000	0.000
145	L	146	GLU	-1	-0.914	-0.950	25.691	-0.061	-0.061	0.000	0.000	0.000	0.000
146	L	147	HIS	0	-0.051	-0.033	27.329	0.019	0.019	0.000	0.000	0.000	0.000
147	L	148	GLY	0	0.021	0.017	29.892	-0.006	-0.006	0.000	0.000	0.000	0.000
148	L	149	LEU	0	-0.005	-0.001	29.581	0.007	0.007	0.000	0.000	0.000	0.000
149	L	150	ALA	0	0.007	0.010	25.343	-0.011	-0.011	0.000	0.000	0.000	0.000
150	L	151	ALA	0	-0.013	-0.007	27.035	0.014	0.014	0.000	0.000	0.000	0.000
151	L	152	LEU	0	-0.025	-0.009	22.278	-0.019	-0.019	0.000	0.000	0.000	0.000
152	L	153	GLN	0	-0.001	0.004	26.941	0.012	0.012	0.000	0.000	0.000	0.000
153	L	154	LEU	0	-0.035	-0.030	21.891	-0.018	-0.018	0.000	0.000	0.000	0.000
154	L	155	GLY	0	0.016	0.011	26.237	0.011	0.011	0.000	0.000	0.000	0.000
155	L	156	ASP	-1	-0.902	-0.949	28.699	-0.018	-0.018	0.000	0.000	0.000	0.000
156	L	157	GLU	-1	-0.768	-0.841	27.667	0.025	0.025	0.000	0.000	0.000	0.000
157	L	158	TRP	0	-0.049	-0.037	29.346	-0.013	-0.013	0.000	0.000	0.000	0.000
158	L	159	LEU	0	-0.028	0.000	24.270	0.011	0.011	0.000	0.000	0.000	0.000
159	L	160	VAL	0	0.013	-0.011	27.783	-0.015	-0.015	0.000	0.000	0.000	0.000
160	L	161	ARG	1	0.741	0.854	19.776	0.007	0.007	0.000	0.000	0.000	0.000
161	L	162	LYS	1	0.889	0.933	26.931	-0.024	-0.024	0.000	0.000	0.000	0.000
162	L	163	SER	0	0.013	0.002	27.139	-0.004	-0.004	0.000	0.000	0.000	0.000
163	L	164	THR	0	0.005	-0.016	21.359	-0.004	-0.004	0.000	0.000	0.000	0.000
164	L	165	THR	0	-0.040	-0.051	22.402	0.010	0.010	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.015	0.004	24.705	0.001	0.001	0.000	0.000	0.000	0.000
166	L	167	GLY	0	0.029	-0.003	26.776	-0.014	-0.014	0.000	0.000	0.000	0.000
167	L	168	MET	0	-0.019	0.008	27.763	0.010	0.010	0.000	0.000	0.000	0.000
168	L	169	ALA	0	0.039	0.011	28.270	-0.009	-0.009	0.000	0.000	0.000	0.000
169	L	170	VAL	0	-0.030	-0.014	30.092	0.004	0.004	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.797	-0.891	32.608	0.003	0.003	0.000	0.000	0.000	0.000
171	L	172	ALA	0	0.000	-0.003	33.197	-0.003	-0.003	0.000	0.000	0.000	0.000
172	L	173	GLN	0	-0.064	-0.036	34.791	-0.002	-0.002	0.000	0.000	0.000	0.000
173	L	174	TRP	0	-0.003	-0.007	37.589	0.000	0.000	0.000	0.000	0.000	0.000
174	L	175	LEU	0	0.027	0.020	33.614	0.003	0.003	0.000	0.000	0.000	0.000
175	L	176	SER	0	0.024	-0.008	36.984	-0.001	-0.001	0.000	0.000	0.000	0.000
176	L	177	LEU	0	-0.034	-0.001	38.857	0.001	0.001	0.000	0.000	0.000	0.000
177	L	178	LEU	0	0.025	0.008	33.612	0.001	0.001	0.000	0.000	0.000	0.000
178	L	179	ALA	0	0.001	0.016	38.176	0.001	0.001	0.000	0.000	0.000	0.000
179	L	180	ALA	0	0.021	0.019	39.158	-0.001	-0.001	0.000	0.000	0.000	0.000
180	L	181	SER	0	-0.074	-0.044	38.678	0.004	0.004	0.000	0.000	0.000	0.000
181	L	182	ASP	-1	-0.897	-0.947	40.847	0.009	0.009	0.000	0.000	0.000	0.000
182	L	183	TRP	0	0.073	0.028	30.468	-0.003	-0.003	0.000	0.000	0.000	0.000
183	L	184	VAL	0	0.003	0.013	35.410	0.000	0.000	0.000	0.000	0.000	0.000
184	L	185	GLN	0	-0.050	-0.027	37.184	-0.006	-0.006	0.000	0.000	0.000	0.000
185	L	186	ASN	0	-0.055	-0.048	36.891	0.007	0.007	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.935	-0.963	39.018	0.002	0.002	0.000	0.000	0.000	0.000
187	L	188	GLY	0	-0.032	-0.007	42.224	0.001	0.001	0.000	0.000	0.000	0.000
188	L	189	GLU	-1	-0.987	-0.981	40.997	-0.024	-0.024	0.000	0.000	0.000	0.000
189	L	190	TYR	0	0.014	-0.004	39.709	0.002	0.002	0.000	0.000	0.000	0.000
190	L	191	LEU	0	-0.003	0.006	33.689	-0.003	-0.003	0.000	0.000	0.000	0.000
191	L	192	PRO	0	-0.001	0.005	33.467	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	193	LEU	0	-0.020	-0.024	30.666	0.003	0.003	0.000	0.000	0.000	0.000
193	L	194	GLN	0	-0.006	-0.016	25.341	-0.001	-0.001	0.000	0.000	0.000	0.000
194	L	195	ALA	0	0.007	0.001	27.937	0.002	0.002	0.000	0.000	0.000	0.000
195	L	196	LEU	0	-0.006	-0.010	22.255	-0.011	-0.011	0.000	0.000	0.000	0.000
196	L	197	THR	0	-0.002	0.001	25.688	-0.015	-0.015	0.000	0.000	0.000	0.000
197	L	198	PRO	0	-0.050	-0.037	28.061	0.008	0.008	0.000	0.000	0.000	0.000
198	L	199	LEU	0	0.028	0.027	31.802	0.004	0.004	0.000	0.000	0.000	0.000
199	L	200	PRO	0	-0.012	0.004	34.181	-0.003	-0.003	0.000	0.000	0.000	0.000
200	L	201	GLU	-1	-0.963	-0.985	37.400	-0.043	-0.043	0.000	0.000	0.000	0.000
201	L	202	LEU	0	-0.009	-0.010	36.626	0.004	0.004	0.000	0.000	0.000	0.000
202	L	203	SER	0	-0.047	-0.023	41.278	-0.001	-0.001	0.000	0.000	0.000	0.000
203	L	204	LEU	0	-0.019	-0.003	38.549	0.003	0.003	0.000	0.000	0.000	0.000
204	L	205	ALA	0	0.021	0.017	42.578	0.001	0.001	0.000	0.000	0.000	0.000
205	L	206	GLU	-1	-0.939	-0.982	43.538	-0.033	-0.033	0.000	0.000	0.000	0.000
206	L	207	THR	0	-0.044	-0.023	43.007	-0.002	-0.002	0.000	0.000	0.000	0.000
207	L	208	GLN	0	-0.030	-0.006	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
208	L	209	GLU	-1	-0.807	-0.881	36.434	-0.069	-0.069	0.000	0.000	0.000	0.000
209	L	210	TRP	0	-0.016	-0.013	34.644	-0.002	-0.002	0.000	0.000	0.000	0.000
210	L	211	ARG	1	0.833	0.894	32.958	0.078	0.078	0.000	0.000	0.000	0.000
211	L	212	TYR	0	-0.004	-0.004	28.677	-0.006	-0.006	0.000	0.000	0.000	0.000
212	L	213	GLU	-1	-0.892	-0.940	26.995	-0.137	-0.137	0.000	0.000	0.000	0.000
213	L	214	PRO	0	-0.034	-0.006	26.222	-0.008	-0.008	0.000	0.000	0.000	0.000
214	L	215	SER	0	0.021	0.001	21.932	-0.009	-0.009	0.000	0.000	0.000	0.000
215	L	216	GLY	0	-0.008	-0.005	19.988	-0.037	-0.037	0.000	0.000	0.000	0.000
216	L	217	LEU	0	-0.004	0.009	17.385	0.038	0.038	0.000	0.000	0.000	0.000
217	L	218	VAL	0	0.072	0.031	18.751	-0.022	-0.022	0.000	0.000	0.000	0.000
218	L	219	MET	0	0.068	0.031	16.167	0.011	0.011	0.000	0.000	0.000	0.000
219	L	220	GLN	0	-0.049	0.001	13.860	0.015	0.015	0.000	0.000	0.000	0.000
220	L	221	LEU	0	-0.027	-0.015	14.439	-0.024	-0.024	0.000	0.000	0.000	0.000
221	L	222	LEU	0	0.031	0.015	16.210	0.013	0.013	0.000	0.000	0.000	0.000
222	L	223	THR	0	-0.011	-0.005	10.259	0.083	0.083	0.000	0.000	0.000	0.000
223	L	224	GLN	0	0.002	0.003	11.131	0.089	0.089	0.000	0.000	0.000	0.000
224	L	225	GLU	-1	-0.804	-0.865	12.363	-0.011	-0.011	0.000	0.000	0.000	0.000
225	L	226	ALA	0	0.004	0.004	13.065	0.066	0.066	0.000	0.000	0.000	0.000
226	L	227	LEU	0	-0.057	-0.015	6.938	0.199	0.199	0.000	0.000	0.000	0.000
227	L	228	THR	0	-0.051	-0.021	10.131	-0.029	-0.029	0.000	0.000	0.000	0.000
228	L	229	SER	0	-0.018	-0.002	12.871	0.074	0.074	0.000	0.000	0.000	0.000
229	L	230	LYS	1	0.934	0.944	14.051	-0.123	-0.123	0.000	0.000	0.000	0.000
230	L	231	PHE	0	-0.008	0.005	15.658	0.068	0.068	0.000	0.000	0.000	0.000
231	L	232	ASN	0	0.045	0.009	13.215	-0.002	-0.002	0.000	0.000	0.000	0.000
232	L	233	LEU	0	0.069	0.025	16.576	-0.015	-0.015	0.000	0.000	0.000	0.000
233	L	234	LEU	0	-0.030	0.019	13.837	-0.029	-0.029	0.000	0.000	0.000	0.000
234	L	235	THR	0	-0.026	-0.029	17.865	0.023	0.023	0.000	0.000	0.000	0.000
235	L	236	GLY	0	0.038	0.014	20.691	-0.022	-0.022	0.000	0.000	0.000	0.000
236	L	237	SER	0	-0.047	-0.032	22.990	0.021	0.021	0.000	0.000	0.000	0.000
237	L	238	PHE	0	-0.027	-0.010	20.146	-0.005	-0.005	0.000	0.000	0.000	0.000
238	L	239	LYS	1	0.936	0.995	17.320	-0.390	-0.390	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:2:SER)