FMO DATABASE

FMODB ID: 9GJM2

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2487710.003124
FMO2-HF: Nuclear repulsion	2399529.47916
FMO2-HF: Total energy	-88180.523964
FMO2-MP2: Total energy	-88436.210549

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.
-0.566	2.587	2.26	-1.946	-3.467	-0.002

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 : 0.032 / q_NPA : 0.001

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	0.077	0.020	3.810	-1.984	-0.525	-0.008	-0.784	-0.667	0.003
4	J	35	VAL	0	0.035	0.022	6.264	0.292	0.292	0.000	0.000	0.000	0.000
5	J	36	MET	0	0.033	0.012	2.259	0.182	0.631	1.645	-0.784	-1.310	-0.002
6	J	37	LEU	0	-0.021	-0.007	2.656	0.115	1.314	0.624	-0.372	-1.451	-0.003
7	J	38	ALA	0	0.013	0.026	4.790	0.443	0.489	-0.001	-0.006	-0.039	0.000
8	J	39	PHE	0	0.064	0.015	7.535	0.257	0.257	0.000	0.000	0.000	0.000
9	J	40	LYS	1	0.852	0.944	5.893	-0.181	-0.181	0.000	0.000	0.000	0.000
10	J	41	SER	0	-0.040	-0.029	7.980	0.119	0.119	0.000	0.000	0.000	0.000
11	J	42	PHE	0	0.018	0.002	10.673	0.004	0.004	0.000	0.000	0.000	0.000
12	J	43	GLN	0	-0.004	-0.012	10.961	0.112	0.112	0.000	0.000	0.000	0.000
13	J	44	GLN	0	-0.044	-0.031	10.811	0.072	0.072	0.000	0.000	0.000	0.000
14	J	45	GLU	-1	-0.868	-0.915	14.053	-0.089	-0.089	0.000	0.000	0.000	0.000
15	J	46	LEU	0	-0.013	-0.016	15.606	0.009	0.009	0.000	0.000	0.000	0.000
16	J	47	ASP	-1	-0.806	-0.892	16.072	-0.053	-0.053	0.000	0.000	0.000	0.000
17	J	48	ALA	0	0.007	0.016	18.192	0.010	0.010	0.000	0.000	0.000	0.000
18	J	49	ARG	1	0.857	0.917	20.025	0.081	0.081	0.000	0.000	0.000	0.000
19	J	50	HIS	0	0.015	-0.001	19.749	0.006	0.006	0.000	0.000	0.000	0.000
20	J	51	ASP	-1	-0.884	-0.934	22.183	0.023	0.023	0.000	0.000	0.000	0.000
21	J	52	LYS	1	0.687	0.836	24.191	-0.010	-0.010	0.000	0.000	0.000	0.000
22	J	53	TYR	0	0.006	-0.001	25.936	-0.001	-0.001	0.000	0.000	0.000	0.000
23	J	54	GLU	-1	-0.854	-0.934	26.937	-0.025	-0.025	0.000	0.000	0.000	0.000
24	J	55	ARG	1	0.823	0.901	24.676	-0.024	-0.024	0.000	0.000	0.000	0.000
25	J	56	LEU	0	0.013	0.004	29.969	0.001	0.001	0.000	0.000	0.000	0.000
26	J	57	VAL	0	0.041	0.026	31.683	0.000	0.000	0.000	0.000	0.000	0.000
27	J	58	LYS	1	0.821	0.912	29.968	0.009	0.009	0.000	0.000	0.000	0.000
28	J	59	LEU	0	0.020	0.012	33.862	0.000	0.000	0.000	0.000	0.000	0.000
29	J	60	SER	0	0.023	0.028	36.181	0.001	0.001	0.000	0.000	0.000	0.000
30	J	61	ARG	1	0.947	0.988	37.602	0.013	0.013	0.000	0.000	0.000	0.000
31	J	62	ASP	-1	-0.824	-0.904	39.198	0.002	0.002	0.000	0.000	0.000	0.000
32	J	63	ILE	0	-0.016	-0.005	39.253	0.000	0.000	0.000	0.000	0.000	0.000
33	J	64	THR	0	-0.024	-0.019	41.443	-0.001	-0.001	0.000	0.000	0.000	0.000
34	J	65	VAL	0	-0.038	-0.021	43.578	0.000	0.000	0.000	0.000	0.000	0.000
35	J	66	GLU	-1	-0.809	-0.910	45.265	0.001	0.001	0.000	0.000	0.000	0.000
36	J	67	SER	0	0.014	0.009	45.923	0.001	0.001	0.000	0.000	0.000	0.000
37	J	68	LYS	1	0.884	0.929	48.071	0.014	0.014	0.000	0.000	0.000	0.000
38	J	69	ARG	1	0.811	0.909	48.072	0.002	0.002	0.000	0.000	0.000	0.000
39	J	70	THR	0	-0.003	-0.009	50.646	0.001	0.001	0.000	0.000	0.000	0.000
40	J	71	ILE	0	0.011	0.023	51.236	0.000	0.000	0.000	0.000	0.000	0.000
41	J	72	PHE	0	-0.042	-0.036	52.238	0.000	0.000	0.000	0.000	0.000	0.000
42	J	73	LEU	0	-0.060	-0.016	55.798	0.000	0.000	0.000	0.000	0.000	0.000
43	J	74	LEU	0	0.051	0.023	55.832	0.000	0.000	0.000	0.000	0.000	0.000
44	J	75	HIS	0	-0.099	-0.056	57.327	0.000	0.000	0.000	0.000	0.000	0.000
45	J	76	ARG	1	0.882	0.947	57.468	0.002	0.002	0.000	0.000	0.000	0.000
46	J	77	ILE	0	-0.009	0.006	62.043	0.000	0.000	0.000	0.000	0.000	0.000
47	J	78	THR	0	-0.008	-0.005	64.910	0.000	0.000	0.000	0.000	0.000	0.000
48	J	79	SER	0	-0.001	0.017	68.412	0.000	0.000	0.000	0.000	0.000	0.000
49	J	80	ALA	0	-0.025	-0.021	69.339	0.000	0.000	0.000	0.000	0.000	0.000
50	J	81	PRO	0	0.021	0.001	69.903	0.000	0.000	0.000	0.000	0.000	0.000
51	J	82	ASP	-1	-0.882	-0.939	66.761	0.000	0.000	0.000	0.000	0.000	0.000
52	J	83	MET	0	-0.020	-0.013	65.140	0.000	0.000	0.000	0.000	0.000	0.000
53	J	84	GLU	-1	-0.913	-0.953	64.421	0.001	0.001	0.000	0.000	0.000	0.000
54	J	85	ASP	-1	-0.889	-0.942	63.383	0.003	0.003	0.000	0.000	0.000	0.000
55	J	86	ILE	0	-0.007	-0.008	60.541	0.000	0.000	0.000	0.000	0.000	0.000
56	J	87	LEU	0	0.014	0.016	59.715	0.000	0.000	0.000	0.000	0.000	0.000
57	J	88	THR	0	0.010	0.016	58.763	0.000	0.000	0.000	0.000	0.000	0.000
58	J	89	GLU	-1	-0.928	-0.973	56.523	0.002	0.002	0.000	0.000	0.000	0.000
59	J	90	SER	0	-0.045	-0.061	55.295	0.000	0.000	0.000	0.000	0.000	0.000
60	J	91	GLU	-1	-0.792	-0.889	53.872	0.001	0.001	0.000	0.000	0.000	0.000
61	J	92	ILE	0	-0.009	0.008	52.878	0.001	0.001	0.000	0.000	0.000	0.000
62	J	93	LYS	1	0.827	0.910	50.636	0.000	0.000	0.000	0.000	0.000	0.000
63	J	94	LEU	0	0.008	-0.001	49.302	0.000	0.000	0.000	0.000	0.000	0.000
64	J	95	ASP	-1	-0.797	-0.871	48.357	0.006	0.006	0.000	0.000	0.000	0.000
65	J	96	GLY	0	-0.031	-0.004	46.804	0.001	0.001	0.000	0.000	0.000	0.000
66	J	97	VAL	0	-0.062	-0.039	44.614	0.001	0.001	0.000	0.000	0.000	0.000
67	J	98	ARG	1	0.821	0.876	43.651	-0.003	-0.003	0.000	0.000	0.000	0.000
68	J	99	GLN	0	-0.004	0.005	42.752	0.002	0.002	0.000	0.000	0.000	0.000
69	J	100	LYS	1	0.860	0.910	39.770	-0.006	-0.006	0.000	0.000	0.000	0.000
70	J	101	ILE	0	-0.004	-0.005	38.941	0.000	0.000	0.000	0.000	0.000	0.000
71	J	102	PHE	0	-0.006	0.009	38.995	0.000	0.000	0.000	0.000	0.000	0.000
72	J	103	GLN	0	-0.006	-0.008	35.888	-0.001	-0.001	0.000	0.000	0.000	0.000
73	J	104	VAL	0	-0.003	0.001	34.773	0.001	0.001	0.000	0.000	0.000	0.000
74	J	105	ALA	0	-0.002	-0.009	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
75	J	106	GLN	0	-0.046	-0.023	33.956	0.002	0.002	0.000	0.000	0.000	0.000
76	J	107	GLU	-1	-0.837	-0.908	28.802	0.025	0.025	0.000	0.000	0.000	0.000
77	J	108	LEU	0	-0.007	-0.009	29.753	-0.002	-0.002	0.000	0.000	0.000	0.000
78	J	109	SER	0	-0.059	-0.020	31.177	-0.002	-0.002	0.000	0.000	0.000	0.000
79	J	110	GLY	0	-0.019	-0.014	28.779	0.004	0.004	0.000	0.000	0.000	0.000
80	J	111	GLU	-1	-0.832	-0.891	25.673	-0.009	-0.009	0.000	0.000	0.000	0.000
81	J	112	ASP	-1	-0.933	-0.957	27.679	-0.037	-0.037	0.000	0.000	0.000	0.000
82	J	113	MET	0	-0.016	-0.036	30.250	-0.002	-0.002	0.000	0.000	0.000	0.000
83	J	114	HIS	0	-0.016	-0.014	33.037	-0.002	-0.002	0.000	0.000	0.000	0.000
84	J	115	GLN	0	0.008	0.025	25.604	-0.014	-0.014	0.000	0.000	0.000	0.000
85	J	116	PHE	0	0.013	-0.001	25.354	-0.006	-0.006	0.000	0.000	0.000	0.000
86	J	117	HIS	0	-0.033	-0.020	30.642	0.000	0.000	0.000	0.000	0.000	0.000
87	J	118	ARG	1	0.950	0.956	29.902	0.066	0.066	0.000	0.000	0.000	0.000
88	J	119	ALA	0	-0.004	0.021	31.346	0.000	0.000	0.000	0.000	0.000	0.000
89	J	120	ILE	0	0.020	-0.015	33.476	0.003	0.003	0.000	0.000	0.000	0.000
90	J	121	THR	0	-0.060	-0.011	36.566	0.002	0.002	0.000	0.000	0.000	0.000
91	J	122	THR	0	0.041	0.007	39.057	0.001	0.001	0.000	0.000	0.000	0.000
92	J	123	GLY	0	0.039	0.034	39.985	0.002	0.002	0.000	0.000	0.000	0.000
93	J	124	LEU	0	-0.010	-0.012	39.059	0.002	0.002	0.000	0.000	0.000	0.000
94	J	125	GLN	0	-0.047	-0.035	41.805	0.001	0.001	0.000	0.000	0.000	0.000
95	J	126	GLU	-1	-0.800	-0.885	44.653	-0.012	-0.012	0.000	0.000	0.000	0.000
96	J	127	TYR	0	0.057	0.014	45.170	0.002	0.002	0.000	0.000	0.000	0.000
97	J	128	VAL	0	-0.024	-0.009	46.289	0.001	0.001	0.000	0.000	0.000	0.000
98	J	129	GLU	-1	-0.897	-0.938	48.653	-0.013	-0.013	0.000	0.000	0.000	0.000
99	J	130	ALA	0	-0.023	-0.015	50.058	0.001	0.001	0.000	0.000	0.000	0.000
100	J	131	VAL	0	0.009	-0.001	49.892	0.001	0.001	0.000	0.000	0.000	0.000
101	J	132	SER	0	-0.023	-0.033	52.569	0.000	0.000	0.000	0.000	0.000	0.000
102	J	133	PHE	0	0.005	0.004	54.452	0.000	0.000	0.000	0.000	0.000	0.000
103	J	134	GLN	0	0.001	-0.013	55.597	0.000	0.000	0.000	0.000	0.000	0.000
104	J	135	HIS	0	0.007	0.001	56.424	0.001	0.001	0.000	0.000	0.000	0.000
105	J	136	PHE	0	-0.014	-0.004	58.222	0.000	0.000	0.000	0.000	0.000	0.000
106	J	137	ILE	0	-0.026	-0.020	59.460	0.000	0.000	0.000	0.000	0.000	0.000
107	J	138	LYS	1	0.836	0.927	57.661	0.001	0.001	0.000	0.000	0.000	0.000
108	J	139	THR	0	-0.027	-0.012	61.070	0.000	0.000	0.000	0.000	0.000	0.000
109	J	140	ARG	1	0.790	0.881	63.478	0.005	0.005	0.000	0.000	0.000	0.000
110	J	141	SER	0	-0.042	-0.027	61.252	-0.001	-0.001	0.000	0.000	0.000	0.000
111	J	142	LEU	0	-0.005	-0.014	55.042	0.000	0.000	0.000	0.000	0.000	0.000
112	J	143	ILE	0	0.002	0.033	53.259	0.000	0.000	0.000	0.000	0.000	0.000
113	J	144	SER	0	0.002	-0.030	53.961	-0.001	-0.001	0.000	0.000	0.000	0.000
114	J	145	MET	0	0.010	0.000	47.345	0.000	0.000	0.000	0.000	0.000	0.000
115	J	146	ASP	-1	-0.880	-0.942	49.111	-0.005	-0.005	0.000	0.000	0.000	0.000
116	J	147	GLU	-1	-0.831	-0.883	50.300	-0.004	-0.004	0.000	0.000	0.000	0.000
117	J	148	ILE	0	-0.008	0.009	47.451	0.001	0.001	0.000	0.000	0.000	0.000
118	J	149	ASN	0	0.025	-0.004	45.456	0.001	0.001	0.000	0.000	0.000	0.000
119	J	150	LYS	1	0.856	0.938	46.560	0.004	0.004	0.000	0.000	0.000	0.000
120	J	151	GLN	0	0.025	0.013	48.700	0.001	0.001	0.000	0.000	0.000	0.000
121	J	152	LEU	0	-0.087	-0.028	43.314	0.001	0.001	0.000	0.000	0.000	0.000
122	J	153	ILE	0	-0.020	-0.010	43.351	0.000	0.000	0.000	0.000	0.000	0.000
123	J	154	PHE	0	0.036	0.016	41.487	0.000	0.000	0.000	0.000	0.000	0.000
124	J	155	THR	0	-0.017	0.002	42.337	0.000	0.000	0.000	0.000	0.000	0.000
125	J	180	LEU	0	-0.013	-0.015	37.286	0.000	0.000	0.000	0.000	0.000	0.000
126	J	181	ARG	1	0.921	0.961	39.755	0.007	0.007	0.000	0.000	0.000	0.000
127	J	182	VAL	0	0.020	0.017	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
128	J	183	THR	0	-0.042	-0.047	39.548	-0.001	-0.001	0.000	0.000	0.000	0.000
129	J	184	PRO	0	0.077	-0.006	42.759	0.001	0.001	0.000	0.000	0.000	0.000
130	J	185	VAL	0	0.024	0.015	42.745	0.001	0.001	0.000	0.000	0.000	0.000
131	J	186	ASP	-1	-0.748	-0.824	41.254	-0.023	-0.023	0.000	0.000	0.000	0.000
132	J	187	TYR	0	-0.005	-0.033	44.202	0.000	0.000	0.000	0.000	0.000	0.000
133	J	188	LEU	0	0.003	0.003	47.628	0.001	0.001	0.000	0.000	0.000	0.000
134	J	189	LEU	0	-0.035	-0.020	44.056	0.000	0.000	0.000	0.000	0.000	0.000
135	J	190	GLY	0	0.083	0.036	47.773	0.000	0.000	0.000	0.000	0.000	0.000
136	J	191	VAL	0	0.029	0.009	49.012	0.001	0.001	0.000	0.000	0.000	0.000
137	J	192	ALA	0	-0.022	-0.015	51.128	0.001	0.001	0.000	0.000	0.000	0.000
138	J	193	ASP	-1	-0.803	-0.857	48.903	-0.020	-0.020	0.000	0.000	0.000	0.000
139	J	194	LEU	0	0.019	0.036	52.397	0.001	0.001	0.000	0.000	0.000	0.000
140	J	195	THR	0	-0.052	-0.046	54.691	0.001	0.001	0.000	0.000	0.000	0.000
141	J	196	GLY	0	-0.028	-0.014	55.987	0.000	0.000	0.000	0.000	0.000	0.000
142	J	197	GLU	-1	-0.729	-0.833	54.673	-0.011	-0.011	0.000	0.000	0.000	0.000
143	J	198	LEU	0	0.027	0.017	57.566	0.001	0.001	0.000	0.000	0.000	0.000
144	J	199	MET	0	-0.050	-0.024	60.132	0.000	0.000	0.000	0.000	0.000	0.000
145	J	200	ARG	1	0.803	0.869	55.293	0.013	0.013	0.000	0.000	0.000	0.000
146	J	201	MET	0	0.026	0.020	61.807	0.000	0.000	0.000	0.000	0.000	0.000
147	J	202	CYS	0	-0.070	0.019	63.539	0.000	0.000	0.000	0.000	0.000	0.000
148	J	203	ILE	0	0.017	-0.004	65.604	0.000	0.000	0.000	0.000	0.000	0.000
149	J	204	ASN	0	-0.008	-0.004	62.825	0.000	0.000	0.000	0.000	0.000	0.000
150	J	205	SER	0	-0.024	-0.006	67.028	0.000	0.000	0.000	0.000	0.000	0.000
151	J	206	VAL	0	-0.018	-0.017	69.416	0.000	0.000	0.000	0.000	0.000	0.000
152	J	207	GLY	0	-0.041	-0.013	70.530	0.000	0.000	0.000	0.000	0.000	0.000
153	J	208	ASN	0	-0.064	-0.040	69.668	0.000	0.000	0.000	0.000	0.000	0.000
154	J	209	GLY	0	-0.005	0.009	72.873	0.000	0.000	0.000	0.000	0.000	0.000
155	J	210	ASP	-1	-0.780	-0.860	71.126	-0.005	-0.005	0.000	0.000	0.000	0.000
156	J	211	ILE	0	-0.036	-0.039	73.993	0.000	0.000	0.000	0.000	0.000	0.000
157	J	212	ASP	-1	-0.932	-0.956	73.593	-0.005	-0.005	0.000	0.000	0.000	0.000
158	J	213	THR	0	-0.017	-0.042	67.359	0.000	0.000	0.000	0.000	0.000	0.000
159	J	214	PRO	0	-0.031	-0.045	68.935	-0.001	-0.001	0.000	0.000	0.000	0.000
160	J	215	PHE	0	0.037	-0.004	69.124	-0.001	-0.001	0.000	0.000	0.000	0.000
161	J	216	GLU	-1	-0.770	-0.841	68.057	-0.006	-0.006	0.000	0.000	0.000	0.000
162	J	217	VAL	0	-0.013	-0.012	63.572	-0.001	-0.001	0.000	0.000	0.000	0.000
163	J	218	SER	0	-0.020	-0.022	65.137	-0.001	-0.001	0.000	0.000	0.000	0.000
164	J	219	GLN	0	-0.065	-0.031	66.806	0.000	0.000	0.000	0.000	0.000	0.000
165	J	220	PHE	0	0.040	0.013	58.747	-0.001	-0.001	0.000	0.000	0.000	0.000
166	J	221	LEU	0	0.001	-0.012	60.362	-0.001	-0.001	0.000	0.000	0.000	0.000
167	J	222	ARG	1	0.832	0.903	62.316	0.010	0.010	0.000	0.000	0.000	0.000
168	J	223	GLN	0	0.015	0.016	62.802	0.000	0.000	0.000	0.000	0.000	0.000
169	J	224	VAL	0	0.021	0.009	56.989	-0.001	-0.001	0.000	0.000	0.000	0.000
170	J	225	TYR	0	-0.015	-0.008	58.435	-0.002	-0.002	0.000	0.000	0.000	0.000
171	J	226	ASP	-1	-0.863	-0.934	59.734	-0.016	-0.016	0.000	0.000	0.000	0.000
172	J	227	GLY	0	-0.025	-0.001	58.185	-0.001	-0.001	0.000	0.000	0.000	0.000
173	J	228	PHE	0	-0.040	-0.043	51.697	-0.001	-0.001	0.000	0.000	0.000	0.000
174	J	229	SER	0	-0.064	-0.040	55.871	-0.002	-0.002	0.000	0.000	0.000	0.000
175	J	230	PHE	0	-0.059	-0.016	57.314	-0.001	-0.001	0.000	0.000	0.000	0.000
176	J	231	ILE	0	-0.029	-0.001	51.686	-0.001	-0.001	0.000	0.000	0.000	0.000
177	J	232	GLY	0	0.035	0.016	54.718	-0.001	-0.001	0.000	0.000	0.000	0.000
178	J	233	ASN	0	-0.046	-0.038	51.718	-0.001	-0.001	0.000	0.000	0.000	0.000
179	J	234	THR	0	-0.057	-0.010	50.236	-0.002	-0.002	0.000	0.000	0.000	0.000
180	J	235	GLY	0	0.015	0.006	48.305	0.000	0.000	0.000	0.000	0.000	0.000
181	J	236	PRO	0	0.007	-0.001	43.727	-0.001	-0.001	0.000	0.000	0.000	0.000
182	J	237	TYR	0	0.042	0.027	44.021	0.001	0.001	0.000	0.000	0.000	0.000
183	J	238	GLU	-1	-0.888	-0.967	42.589	-0.036	-0.036	0.000	0.000	0.000	0.000
184	J	239	VAL	0	0.039	0.013	45.877	0.002	0.002	0.000	0.000	0.000	0.000
185	J	240	SER	0	0.054	0.015	48.807	0.002	0.002	0.000	0.000	0.000	0.000
186	J	241	LYS	1	0.882	0.949	45.642	0.035	0.035	0.000	0.000	0.000	0.000
187	J	242	LYS	1	0.774	0.870	47.740	0.023	0.023	0.000	0.000	0.000	0.000
188	J	243	LEU	0	0.021	0.023	51.622	0.001	0.001	0.000	0.000	0.000	0.000
189	J	244	TYR	0	-0.007	0.007	54.460	0.001	0.001	0.000	0.000	0.000	0.000
190	J	245	THR	0	0.018	-0.012	53.442	0.001	0.001	0.000	0.000	0.000	0.000
191	J	246	LEU	0	0.034	0.040	55.819	0.001	0.001	0.000	0.000	0.000	0.000
192	J	247	LYS	1	0.952	0.976	57.430	0.021	0.021	0.000	0.000	0.000	0.000
193	J	248	GLN	0	-0.025	-0.016	59.034	0.002	0.002	0.000	0.000	0.000	0.000
194	J	249	SER	0	0.017	0.003	58.242	0.001	0.001	0.000	0.000	0.000	0.000
195	J	250	LEU	0	0.028	0.028	61.176	0.001	0.001	0.000	0.000	0.000	0.000
196	J	251	ALA	0	0.034	0.020	63.458	0.001	0.001	0.000	0.000	0.000	0.000
197	J	252	LYS	1	0.907	0.950	61.023	0.016	0.016	0.000	0.000	0.000	0.000
198	J	253	VAL	0	0.045	0.032	64.216	0.001	0.001	0.000	0.000	0.000	0.000
199	J	254	GLU	-1	-0.816	-0.891	66.923	-0.012	-0.012	0.000	0.000	0.000	0.000
200	J	255	ASN	0	-0.084	-0.055	68.981	0.001	0.001	0.000	0.000	0.000	0.000
201	J	256	ALA	0	0.013	0.020	69.414	0.000	0.000	0.000	0.000	0.000	0.000
202	J	257	CYS	0	-0.023	0.000	70.122	0.001	0.001	0.000	0.000	0.000	0.000
203	J	258	TYR	0	-0.013	-0.002	72.981	0.000	0.000	0.000	0.000	0.000	0.000
204	J	259	ALA	0	-0.006	-0.010	74.578	0.000	0.000	0.000	0.000	0.000	0.000
205	J	260	LEU	0	-0.009	0.006	73.529	0.000	0.000	0.000	0.000	0.000	0.000
206	J	261	LYS	1	0.907	0.957	77.136	0.008	0.008	0.000	0.000	0.000	0.000
207	J	262	VAL	0	0.002	0.001	79.152	0.000	0.000	0.000	0.000	0.000	0.000
208	J	263	ARG	1	0.971	0.985	77.622	0.008	0.008	0.000	0.000	0.000	0.000
209	J	264	GLY	0	0.019	0.018	81.172	0.000	0.000	0.000	0.000	0.000	0.000
210	J	265	SER	0	-0.112	-0.059	82.541	0.000	0.000	0.000	0.000	0.000	0.000
211	J	266	GLU	-1	-0.925	-0.965	84.812	-0.007	-0.007	0.000	0.000	0.000	0.000
212	J	267	ILE	0	-0.034	-0.010	87.360	0.000	0.000	0.000	0.000	0.000	0.000
213	J	268	PRO	0	0.020	0.023	89.512	0.000	0.000	0.000	0.000	0.000	0.000
214	J	269	LYS	1	0.940	0.959	91.654	0.006	0.006	0.000	0.000	0.000	0.000
215	J	270	HIS	0	0.002	-0.017	93.627	0.000	0.000	0.000	0.000	0.000	0.000
216	J	271	MET	0	-0.026	-0.003	93.340	0.000	0.000	0.000	0.000	0.000	0.000
217	J	272	LEU	0	-0.012	-0.012	89.299	0.000	0.000	0.000	0.000	0.000	0.000
218	J	273	ALA	0	-0.020	0.000	93.826	0.000	0.000	0.000	0.000	0.000	0.000
219	J	274	ASP	-1	-0.944	-0.961	95.892	-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)