FMO DATABASE

FMODB ID: LJ879

Calculation Name: 3PJA-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PJA

Chain ID: J

ChEMBL ID:

UniProt ID: Q99598

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2486827.311722
FMO2-HF: Nuclear repulsion	2398648.2443
FMO2-HF: Total energy	-88179.067422
FMO2-MP2: Total energy	-88434.824873

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(J:32:SER)

Summations of interaction energy for fragment #1(J:32: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.
-0.229	2.642	2.544	-1.744	-3.671	-0.004

Interaction energy analysis for fragmet #1(J:32: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 : 0.004

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	J	34	PRO	0	0.069	0.024	3.810	-1.819	-0.428	-0.006	-0.707	-0.679	0.002
4	J	35	VAL	0	0.044	0.016	6.262	0.311	0.311	0.000	0.000	0.000	0.000
5	J	36	MET	0	0.028	0.012	2.296	0.358	0.614	1.571	-0.509	-1.318	-0.002
6	J	37	LEU	0	-0.020	-0.008	2.367	0.165	1.345	0.980	-0.522	-1.637	-0.004
7	J	38	ALA	0	0.015	0.026	4.768	0.414	0.458	-0.001	-0.006	-0.037	0.000
8	J	39	PHE	0	0.054	0.005	7.557	0.243	0.243	0.000	0.000	0.000	0.000
9	J	40	LYS	1	0.864	0.961	5.886	-0.171	-0.171	0.000	0.000	0.000	0.000
10	J	41	SER	0	-0.034	-0.025	7.980	0.119	0.119	0.000	0.000	0.000	0.000
11	J	42	PHE	0	0.031	0.016	10.670	-0.003	-0.003	0.000	0.000	0.000	0.000
12	J	43	GLN	0	-0.015	-0.006	11.078	0.098	0.098	0.000	0.000	0.000	0.000
13	J	44	GLN	0	-0.031	-0.032	11.544	0.040	0.040	0.000	0.000	0.000	0.000
14	J	45	GLU	-1	-0.919	-0.943	14.043	-0.069	-0.069	0.000	0.000	0.000	0.000
15	J	46	LEU	0	-0.036	-0.029	15.943	0.008	0.008	0.000	0.000	0.000	0.000
16	J	47	ASP	-1	-0.854	-0.932	16.307	-0.066	-0.066	0.000	0.000	0.000	0.000
17	J	48	ALA	0	0.028	0.029	18.180	0.010	0.010	0.000	0.000	0.000	0.000
18	J	49	ARG	1	0.923	0.956	20.092	0.085	0.085	0.000	0.000	0.000	0.000
19	J	50	HIS	0	0.014	-0.001	19.866	0.006	0.006	0.000	0.000	0.000	0.000
20	J	51	ASP	-1	-0.884	-0.935	21.561	0.011	0.011	0.000	0.000	0.000	0.000
21	J	52	LYS	1	0.794	0.907	24.190	-0.017	-0.017	0.000	0.000	0.000	0.000
22	J	53	TYR	0	0.003	-0.004	25.935	0.000	0.000	0.000	0.000	0.000	0.000
23	J	54	GLU	-1	-0.906	-0.965	26.891	-0.035	-0.035	0.000	0.000	0.000	0.000
24	J	55	ARG	1	0.815	0.914	24.968	-0.023	-0.023	0.000	0.000	0.000	0.000
25	J	56	LEU	0	0.006	0.001	29.999	0.001	0.001	0.000	0.000	0.000	0.000
26	J	57	VAL	0	0.046	0.033	31.287	0.000	0.000	0.000	0.000	0.000	0.000
27	J	58	LYS	1	0.882	0.944	30.282	0.011	0.011	0.000	0.000	0.000	0.000
28	J	59	LEU	0	0.015	0.011	34.168	0.001	0.001	0.000	0.000	0.000	0.000
29	J	60	SER	0	0.022	0.028	36.179	0.001	0.001	0.000	0.000	0.000	0.000
30	J	61	ARG	1	0.935	0.976	37.606	0.016	0.016	0.000	0.000	0.000	0.000
31	J	62	ASP	-1	-0.863	-0.949	39.189	0.000	0.000	0.000	0.000	0.000	0.000
32	J	63	ILE	0	-0.014	-0.004	39.539	0.001	0.001	0.000	0.000	0.000	0.000
33	J	64	THR	0	0.004	0.001	41.569	-0.001	-0.001	0.000	0.000	0.000	0.000
34	J	65	VAL	0	-0.074	-0.038	43.547	0.000	0.000	0.000	0.000	0.000	0.000
35	J	66	GLU	-1	-0.881	-0.962	45.265	0.001	0.001	0.000	0.000	0.000	0.000
36	J	67	SER	0	0.040	0.031	46.063	0.001	0.001	0.000	0.000	0.000	0.000
37	J	68	LYS	1	1.011	1.010	48.072	0.015	0.015	0.000	0.000	0.000	0.000
38	J	69	ARG	1	0.850	0.926	48.843	0.004	0.004	0.000	0.000	0.000	0.000
39	J	70	THR	0	0.017	0.006	50.693	0.001	0.001	0.000	0.000	0.000	0.000
40	J	71	ILE	0	0.047	0.034	51.503	0.001	0.001	0.000	0.000	0.000	0.000
41	J	72	PHE	0	-0.059	-0.047	52.330	0.000	0.000	0.000	0.000	0.000	0.000
42	J	73	LEU	0	-0.048	-0.015	55.799	0.000	0.000	0.000	0.000	0.000	0.000
43	J	74	LEU	0	0.064	0.031	55.985	0.000	0.000	0.000	0.000	0.000	0.000
44	J	75	HIS	0	-0.113	-0.072	57.337	0.000	0.000	0.000	0.000	0.000	0.000
45	J	76	ARG	1	0.870	0.942	57.550	0.003	0.003	0.000	0.000	0.000	0.000
46	J	77	ILE	0	0.002	0.015	61.768	0.000	0.000	0.000	0.000	0.000	0.000
47	J	78	THR	0	-0.003	-0.003	64.909	-0.001	-0.001	0.000	0.000	0.000	0.000
48	J	79	SER	0	0.000	0.019	68.413	0.000	0.000	0.000	0.000	0.000	0.000
49	J	80	ALA	0	-0.027	-0.026	69.332	0.000	0.000	0.000	0.000	0.000	0.000
50	J	81	PRO	0	0.017	0.003	69.898	0.000	0.000	0.000	0.000	0.000	0.000
51	J	82	ASP	-1	-0.886	-0.947	66.551	0.000	0.000	0.000	0.000	0.000	0.000
52	J	83	MET	0	-0.002	-0.003	65.429	0.000	0.000	0.000	0.000	0.000	0.000
53	J	84	GLU	-1	-0.919	-0.952	64.360	0.001	0.001	0.000	0.000	0.000	0.000
54	J	85	ASP	-1	-0.889	-0.932	63.371	0.003	0.003	0.000	0.000	0.000	0.000
55	J	86	ILE	0	-0.010	-0.005	60.544	0.000	0.000	0.000	0.000	0.000	0.000
56	J	87	LEU	0	0.024	0.006	59.706	0.000	0.000	0.000	0.000	0.000	0.000
57	J	88	THR	0	-0.013	0.005	58.752	0.000	0.000	0.000	0.000	0.000	0.000
58	J	89	GLU	-1	-0.926	-0.968	56.563	0.002	0.002	0.000	0.000	0.000	0.000
59	J	90	SER	0	-0.085	-0.075	55.294	0.000	0.000	0.000	0.000	0.000	0.000
60	J	91	GLU	-1	-0.887	-0.960	53.862	0.003	0.003	0.000	0.000	0.000	0.000
61	J	92	ILE	0	-0.020	0.011	52.758	0.001	0.001	0.000	0.000	0.000	0.000
62	J	93	LYS	1	0.864	0.931	50.939	0.000	0.000	0.000	0.000	0.000	0.000
63	J	94	LEU	0	-0.002	-0.003	49.291	0.000	0.000	0.000	0.000	0.000	0.000
64	J	95	ASP	-1	-0.821	-0.889	48.344	0.007	0.007	0.000	0.000	0.000	0.000
65	J	96	GLY	0	-0.024	-0.008	46.789	0.001	0.001	0.000	0.000	0.000	0.000
66	J	97	VAL	0	-0.059	-0.035	44.610	0.001	0.001	0.000	0.000	0.000	0.000
67	J	98	ARG	1	0.899	0.931	43.639	-0.003	-0.003	0.000	0.000	0.000	0.000
68	J	99	GLN	0	-0.009	0.003	42.694	0.003	0.003	0.000	0.000	0.000	0.000
69	J	100	LYS	1	0.917	0.957	40.118	-0.005	-0.005	0.000	0.000	0.000	0.000
70	J	101	ILE	0	-0.004	-0.001	38.927	0.000	0.000	0.000	0.000	0.000	0.000
71	J	102	PHE	0	-0.023	0.003	38.978	0.001	0.001	0.000	0.000	0.000	0.000
72	J	103	GLN	0	-0.008	-0.011	35.956	0.000	0.000	0.000	0.000	0.000	0.000
73	J	104	VAL	0	0.002	0.006	34.765	0.001	0.001	0.000	0.000	0.000	0.000
74	J	105	ALA	0	-0.009	-0.010	34.314	-0.001	-0.001	0.000	0.000	0.000	0.000
75	J	106	GLN	0	-0.047	-0.024	33.850	0.003	0.003	0.000	0.000	0.000	0.000
76	J	107	GLU	-1	-0.869	-0.936	29.309	0.029	0.029	0.000	0.000	0.000	0.000
77	J	108	LEU	0	-0.018	-0.024	29.733	-0.002	-0.002	0.000	0.000	0.000	0.000
78	J	109	SER	0	-0.055	-0.017	31.156	-0.001	-0.001	0.000	0.000	0.000	0.000
79	J	110	GLY	0	-0.028	-0.018	28.749	0.005	0.005	0.000	0.000	0.000	0.000
80	J	111	GLU	-1	-0.885	-0.941	25.570	-0.006	-0.006	0.000	0.000	0.000	0.000
81	J	112	ASP	-1	-0.939	-0.962	27.856	-0.030	-0.030	0.000	0.000	0.000	0.000
82	J	113	MET	0	-0.017	-0.033	30.236	-0.003	-0.003	0.000	0.000	0.000	0.000
83	J	114	HIS	0	0.004	-0.010	33.030	-0.003	-0.003	0.000	0.000	0.000	0.000
84	J	115	GLN	0	0.000	0.020	25.359	-0.014	-0.014	0.000	0.000	0.000	0.000
85	J	116	PHE	0	0.007	-0.001	25.369	-0.007	-0.007	0.000	0.000	0.000	0.000
86	J	117	HIS	0	-0.025	-0.010	30.643	0.000	0.000	0.000	0.000	0.000	0.000
87	J	118	ARG	1	0.946	0.955	30.064	0.070	0.070	0.000	0.000	0.000	0.000
88	J	119	ALA	0	0.010	0.022	31.537	0.000	0.000	0.000	0.000	0.000	0.000
89	J	120	ILE	0	0.002	-0.017	33.484	0.003	0.003	0.000	0.000	0.000	0.000
90	J	121	THR	0	-0.065	-0.007	36.568	0.002	0.002	0.000	0.000	0.000	0.000
91	J	122	THR	0	0.027	-0.001	39.062	0.002	0.002	0.000	0.000	0.000	0.000
92	J	123	GLY	0	0.054	0.038	39.999	0.002	0.002	0.000	0.000	0.000	0.000
93	J	124	LEU	0	-0.026	-0.017	39.080	0.002	0.002	0.000	0.000	0.000	0.000
94	J	125	GLN	0	-0.041	-0.032	41.877	0.002	0.002	0.000	0.000	0.000	0.000
95	J	126	GLU	-1	-0.874	-0.934	44.677	-0.014	-0.014	0.000	0.000	0.000	0.000
96	J	127	TYR	0	0.029	0.010	45.256	0.002	0.002	0.000	0.000	0.000	0.000
97	J	128	VAL	0	-0.038	-0.017	46.270	0.001	0.001	0.000	0.000	0.000	0.000
98	J	129	GLU	-1	-0.850	-0.918	48.651	-0.014	-0.014	0.000	0.000	0.000	0.000
99	J	130	ALA	0	-0.033	-0.021	50.087	0.001	0.001	0.000	0.000	0.000	0.000
100	J	131	VAL	0	-0.001	-0.004	49.872	0.001	0.001	0.000	0.000	0.000	0.000
101	J	132	SER	0	-0.031	-0.035	52.570	0.000	0.000	0.000	0.000	0.000	0.000
102	J	133	PHE	0	0.021	0.013	54.449	0.000	0.000	0.000	0.000	0.000	0.000
103	J	134	GLN	0	-0.010	-0.026	55.403	0.000	0.000	0.000	0.000	0.000	0.000
104	J	135	HIS	0	-0.014	-0.008	56.389	0.001	0.001	0.000	0.000	0.000	0.000
105	J	136	PHE	0	-0.006	-0.006	58.215	0.000	0.000	0.000	0.000	0.000	0.000
106	J	137	ILE	0	-0.028	-0.018	59.780	0.000	0.000	0.000	0.000	0.000	0.000
107	J	138	LYS	1	0.930	0.971	58.805	0.000	0.000	0.000	0.000	0.000	0.000
108	J	139	THR	0	-0.023	0.006	61.025	0.000	0.000	0.000	0.000	0.000	0.000
109	J	140	ARG	1	0.823	0.919	63.466	0.005	0.005	0.000	0.000	0.000	0.000
110	J	141	SER	0	-0.048	-0.038	61.297	-0.001	-0.001	0.000	0.000	0.000	0.000
111	J	142	LEU	0	-0.013	-0.019	54.895	0.000	0.000	0.000	0.000	0.000	0.000
112	J	143	ILE	0	0.006	0.036	52.985	0.000	0.000	0.000	0.000	0.000	0.000
113	J	144	SER	0	0.018	0.003	53.953	-0.001	-0.001	0.000	0.000	0.000	0.000
114	J	145	MET	0	0.018	0.012	47.187	0.000	0.000	0.000	0.000	0.000	0.000
115	J	146	ASP	-1	-0.965	-0.992	49.100	-0.004	-0.004	0.000	0.000	0.000	0.000
116	J	147	GLU	-1	-0.850	-0.922	50.284	-0.003	-0.003	0.000	0.000	0.000	0.000
117	J	148	ILE	0	-0.011	0.011	47.730	0.001	0.001	0.000	0.000	0.000	0.000
118	J	149	ASN	0	0.033	-0.003	45.462	0.001	0.001	0.000	0.000	0.000	0.000
119	J	150	LYS	1	0.937	0.987	46.541	0.000	0.000	0.000	0.000	0.000	0.000
120	J	151	GLN	0	0.009	-0.001	48.678	0.001	0.001	0.000	0.000	0.000	0.000
121	J	152	LEU	0	-0.086	-0.024	43.365	0.001	0.001	0.000	0.000	0.000	0.000
122	J	153	ILE	0	-0.007	-0.005	43.330	0.000	0.000	0.000	0.000	0.000	0.000
123	J	154	PHE	0	0.030	0.010	41.436	0.000	0.000	0.000	0.000	0.000	0.000
124	J	155	THR	0	-0.025	0.000	42.305	0.002	0.002	0.000	0.000	0.000	0.000
125	J	180	LEU	0	-0.007	-0.011	37.718	0.000	0.000	0.000	0.000	0.000	0.000
126	J	181	ARG	1	0.922	0.961	39.878	0.004	0.004	0.000	0.000	0.000	0.000
127	J	182	VAL	0	0.039	0.026	40.932	-0.002	-0.002	0.000	0.000	0.000	0.000
128	J	183	THR	0	-0.053	-0.012	39.565	-0.001	-0.001	0.000	0.000	0.000	0.000
129	J	184	PRO	0	0.097	-0.010	42.756	0.000	0.000	0.000	0.000	0.000	0.000
130	J	185	VAL	0	0.026	0.016	42.780	0.001	0.001	0.000	0.000	0.000	0.000
131	J	186	ASP	-1	-0.761	-0.882	41.137	-0.024	-0.024	0.000	0.000	0.000	0.000
132	J	187	TYR	0	-0.020	-0.035	44.205	0.000	0.000	0.000	0.000	0.000	0.000
133	J	188	LEU	0	0.004	-0.002	47.629	0.000	0.000	0.000	0.000	0.000	0.000
134	J	189	LEU	0	-0.045	-0.026	44.027	0.000	0.000	0.000	0.000	0.000	0.000
135	J	190	GLY	0	0.071	0.037	47.764	0.000	0.000	0.000	0.000	0.000	0.000
136	J	191	VAL	0	0.032	0.014	49.017	0.001	0.001	0.000	0.000	0.000	0.000
137	J	192	ALA	0	-0.035	-0.025	51.138	0.000	0.000	0.000	0.000	0.000	0.000
138	J	193	ASP	-1	-0.856	-0.884	49.157	-0.021	-0.021	0.000	0.000	0.000	0.000
139	J	194	LEU	0	0.015	0.029	52.408	0.001	0.001	0.000	0.000	0.000	0.000
140	J	195	THR	0	-0.064	-0.056	54.698	0.001	0.001	0.000	0.000	0.000	0.000
141	J	196	GLY	0	0.008	0.002	55.997	0.000	0.000	0.000	0.000	0.000	0.000
142	J	197	GLU	-1	-0.768	-0.882	54.737	-0.012	-0.012	0.000	0.000	0.000	0.000
143	J	198	LEU	0	0.021	0.013	57.575	0.001	0.001	0.000	0.000	0.000	0.000
144	J	199	MET	0	-0.076	-0.026	60.440	0.000	0.000	0.000	0.000	0.000	0.000
145	J	200	ARG	1	0.832	0.908	55.518	0.014	0.014	0.000	0.000	0.000	0.000
146	J	201	MET	0	0.042	0.030	61.815	0.000	0.000	0.000	0.000	0.000	0.000
147	J	202	CYS	0	-0.038	0.010	63.546	0.001	0.001	0.000	0.000	0.000	0.000
148	J	203	ILE	0	-0.025	-0.017	65.548	0.000	0.000	0.000	0.000	0.000	0.000
149	J	204	ASN	0	0.008	0.003	63.045	0.000	0.000	0.000	0.000	0.000	0.000
150	J	205	SER	0	-0.034	-0.008	67.037	0.000	0.000	0.000	0.000	0.000	0.000
151	J	206	VAL	0	-0.010	-0.015	69.422	0.000	0.000	0.000	0.000	0.000	0.000
152	J	207	GLY	0	-0.048	-0.015	70.540	0.000	0.000	0.000	0.000	0.000	0.000
153	J	208	ASN	0	-0.069	-0.046	69.918	0.000	0.000	0.000	0.000	0.000	0.000
154	J	209	GLY	0	-0.011	0.007	72.880	0.000	0.000	0.000	0.000	0.000	0.000
155	J	210	ASP	-1	-0.784	-0.873	71.301	-0.005	-0.005	0.000	0.000	0.000	0.000
156	J	211	ILE	0	-0.043	-0.042	73.998	-0.001	-0.001	0.000	0.000	0.000	0.000
157	J	212	ASP	-1	-0.925	-0.944	73.517	-0.005	-0.005	0.000	0.000	0.000	0.000
158	J	213	THR	0	-0.023	-0.034	67.416	0.000	0.000	0.000	0.000	0.000	0.000
159	J	214	PRO	0	-0.021	-0.022	68.939	-0.001	-0.001	0.000	0.000	0.000	0.000
160	J	215	PHE	0	0.037	-0.015	69.132	-0.001	-0.001	0.000	0.000	0.000	0.000
161	J	216	GLU	-1	-0.822	-0.886	68.216	-0.006	-0.006	0.000	0.000	0.000	0.000
162	J	217	VAL	0	-0.004	-0.007	63.734	0.000	0.000	0.000	0.000	0.000	0.000
163	J	218	SER	0	-0.023	-0.027	65.144	-0.001	-0.001	0.000	0.000	0.000	0.000
164	J	219	GLN	0	-0.035	-0.009	66.814	-0.001	-0.001	0.000	0.000	0.000	0.000
165	J	220	PHE	0	0.033	0.009	58.727	-0.001	-0.001	0.000	0.000	0.000	0.000
166	J	221	LEU	0	0.007	-0.010	60.444	-0.001	-0.001	0.000	0.000	0.000	0.000
167	J	222	ARG	1	0.881	0.936	62.325	0.011	0.011	0.000	0.000	0.000	0.000
168	J	223	GLN	0	-0.002	0.008	62.785	0.000	0.000	0.000	0.000	0.000	0.000
169	J	224	VAL	0	0.023	0.011	57.042	-0.001	-0.001	0.000	0.000	0.000	0.000
170	J	225	TYR	0	-0.020	-0.009	58.444	-0.002	-0.002	0.000	0.000	0.000	0.000
171	J	226	ASP	-1	-0.866	-0.942	59.746	-0.016	-0.016	0.000	0.000	0.000	0.000
172	J	227	GLY	0	-0.025	-0.002	58.192	-0.001	-0.001	0.000	0.000	0.000	0.000
173	J	228	PHE	0	-0.044	-0.040	51.657	-0.001	-0.001	0.000	0.000	0.000	0.000
174	J	229	SER	0	-0.060	-0.035	55.885	-0.002	-0.002	0.000	0.000	0.000	0.000
175	J	230	PHE	0	-0.062	-0.015	57.274	-0.001	-0.001	0.000	0.000	0.000	0.000
176	J	231	ILE	0	-0.024	0.002	51.649	-0.001	-0.001	0.000	0.000	0.000	0.000
177	J	232	GLY	0	0.026	0.006	54.732	-0.001	-0.001	0.000	0.000	0.000	0.000
178	J	233	ASN	0	-0.032	-0.028	51.748	-0.002	-0.002	0.000	0.000	0.000	0.000
179	J	234	THR	0	-0.070	-0.022	50.201	-0.002	-0.002	0.000	0.000	0.000	0.000
180	J	235	GLY	0	0.017	0.015	48.327	0.000	0.000	0.000	0.000	0.000	0.000
181	J	236	PRO	0	0.011	0.005	43.834	-0.001	-0.001	0.000	0.000	0.000	0.000
182	J	237	TYR	0	0.040	0.021	44.183	0.001	0.001	0.000	0.000	0.000	0.000
183	J	238	GLU	-1	-0.887	-0.963	42.138	-0.038	-0.038	0.000	0.000	0.000	0.000
184	J	239	VAL	0	0.039	0.017	45.897	0.002	0.002	0.000	0.000	0.000	0.000
185	J	240	SER	0	0.045	0.013	48.823	0.002	0.002	0.000	0.000	0.000	0.000
186	J	241	LYS	1	0.884	0.950	45.612	0.038	0.038	0.000	0.000	0.000	0.000
187	J	242	LYS	1	0.832	0.908	47.769	0.026	0.026	0.000	0.000	0.000	0.000
188	J	243	LEU	0	0.035	0.025	51.641	0.001	0.001	0.000	0.000	0.000	0.000
189	J	244	TYR	0	0.005	0.015	54.489	0.001	0.001	0.000	0.000	0.000	0.000
190	J	245	THR	0	0.024	-0.010	53.465	0.001	0.001	0.000	0.000	0.000	0.000
191	J	246	LEU	0	0.028	0.037	55.835	0.001	0.001	0.000	0.000	0.000	0.000
192	J	247	LYS	1	0.947	0.966	57.447	0.022	0.022	0.000	0.000	0.000	0.000
193	J	248	GLN	0	-0.049	-0.021	59.045	0.002	0.002	0.000	0.000	0.000	0.000
194	J	249	SER	0	-0.011	-0.007	58.333	0.001	0.001	0.000	0.000	0.000	0.000
195	J	250	LEU	0	0.038	0.029	61.193	0.001	0.001	0.000	0.000	0.000	0.000
196	J	251	ALA	0	0.031	0.021	63.474	0.001	0.001	0.000	0.000	0.000	0.000
197	J	252	LYS	1	0.944	0.959	60.925	0.017	0.017	0.000	0.000	0.000	0.000
198	J	253	VAL	0	0.042	0.034	64.131	0.001	0.001	0.000	0.000	0.000	0.000
199	J	254	GLU	-1	-0.873	-0.937	66.937	-0.013	-0.013	0.000	0.000	0.000	0.000
200	J	255	ASN	0	-0.074	-0.045	69.138	0.001	0.001	0.000	0.000	0.000	0.000
201	J	256	ALA	0	0.015	0.019	69.452	0.000	0.000	0.000	0.000	0.000	0.000
202	J	257	CYS	0	-0.017	0.004	70.243	0.001	0.001	0.000	0.000	0.000	0.000
203	J	258	TYR	0	-0.016	0.001	72.993	0.000	0.000	0.000	0.000	0.000	0.000
204	J	259	ALA	0	-0.010	-0.011	74.592	0.000	0.000	0.000	0.000	0.000	0.000
205	J	260	LEU	0	-0.009	0.004	73.770	0.000	0.000	0.000	0.000	0.000	0.000
206	J	261	LYS	1	0.947	0.986	77.148	0.008	0.008	0.000	0.000	0.000	0.000
207	J	262	VAL	0	0.016	0.010	79.166	0.000	0.000	0.000	0.000	0.000	0.000
208	J	263	ARG	1	0.962	0.978	78.056	0.009	0.009	0.000	0.000	0.000	0.000
209	J	264	GLY	0	0.010	0.015	81.185	0.000	0.000	0.000	0.000	0.000	0.000
210	J	265	SER	0	-0.132	-0.077	82.470	0.000	0.000	0.000	0.000	0.000	0.000
211	J	266	GLU	-1	-0.941	-0.968	84.823	-0.008	-0.008	0.000	0.000	0.000	0.000
212	J	267	ILE	0	-0.028	-0.008	87.373	0.000	0.000	0.000	0.000	0.000	0.000
213	J	268	PRO	0	0.015	0.021	89.678	0.000	0.000	0.000	0.000	0.000	0.000
214	J	269	LYS	1	0.947	0.963	91.668	0.007	0.007	0.000	0.000	0.000	0.000
215	J	270	HIS	0	-0.011	-0.029	93.729	0.000	0.000	0.000	0.000	0.000	0.000
216	J	271	MET	0	-0.019	0.009	93.326	0.000	0.000	0.000	0.000	0.000	0.000
217	J	272	LEU	0	-0.001	-0.011	89.394	0.000	0.000	0.000	0.000	0.000	0.000
218	J	273	ALA	0	-0.021	-0.001	93.842	0.000	0.000	0.000	0.000	0.000	0.000
219	J	274	ASP	-1	-0.949	-0.964	95.907	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:32:SER)