FMO DATABASE

FMODB ID: M3G9Z

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	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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2495054.943299
FMO2-HF: Nuclear repulsion	2406873.945617
FMO2-HF: Total energy	-88180.997682
FMO2-MP2: Total energy	-88436.616751

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.
-1.612	1.491	1.653	-1.746	-3.009	-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 : 0.038 / q_NPA : 0.012

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	0.073	0.015	3.517	-2.783	-1.053	0.011	-0.925	-0.815	0.000
4	J	35	VAL	0	0.029	0.025	6.075	0.290	0.290	0.000	0.000	0.000	0.000
5	J	36	MET	0	0.035	0.012	2.596	0.108	0.694	0.439	-0.321	-0.704	0.000
6	J	37	LEU	0	-0.013	-0.001	2.219	0.147	0.894	1.204	-0.487	-1.464	-0.004
7	J	38	ALA	0	0.014	0.027	4.701	0.432	0.472	-0.001	-0.013	-0.026	0.000
8	J	39	PHE	0	0.062	0.030	8.028	0.214	0.214	0.000	0.000	0.000	0.000
9	J	40	LYS	1	0.810	0.904	6.277	-0.488	-0.488	0.000	0.000	0.000	0.000
10	J	41	SER	0	-0.066	-0.045	8.402	0.077	0.077	0.000	0.000	0.000	0.000
11	J	42	PHE	0	0.040	0.006	10.575	0.002	0.002	0.000	0.000	0.000	0.000
12	J	43	GLN	0	0.004	-0.011	11.479	0.127	0.127	0.000	0.000	0.000	0.000
13	J	44	GLN	0	0.003	0.007	10.995	0.139	0.139	0.000	0.000	0.000	0.000
14	J	45	GLU	-1	-0.865	-0.908	14.223	-0.023	-0.023	0.000	0.000	0.000	0.000
15	J	46	LEU	0	-0.005	-0.015	15.704	-0.006	-0.006	0.000	0.000	0.000	0.000
16	J	47	ASP	-1	-0.801	-0.894	16.458	0.071	0.071	0.000	0.000	0.000	0.000
17	J	48	ALA	0	0.000	0.017	18.423	-0.002	-0.002	0.000	0.000	0.000	0.000
18	J	49	ARG	1	0.829	0.899	20.292	0.005	0.005	0.000	0.000	0.000	0.000
19	J	50	HIS	0	-0.002	-0.005	20.167	-0.005	-0.005	0.000	0.000	0.000	0.000
20	J	51	ASP	-1	-0.867	-0.934	22.647	0.083	0.083	0.000	0.000	0.000	0.000
21	J	52	LYS	1	0.706	0.858	24.511	-0.049	-0.049	0.000	0.000	0.000	0.000
22	J	53	TYR	0	0.010	-0.003	26.313	-0.006	-0.006	0.000	0.000	0.000	0.000
23	J	54	GLU	-1	-0.807	-0.911	27.133	0.018	0.018	0.000	0.000	0.000	0.000
24	J	55	ARG	1	0.826	0.914	24.836	-0.065	-0.065	0.000	0.000	0.000	0.000
25	J	56	LEU	0	0.009	0.004	30.098	-0.003	-0.003	0.000	0.000	0.000	0.000
26	J	57	VAL	0	0.030	0.014	32.045	-0.003	-0.003	0.000	0.000	0.000	0.000
27	J	58	LYS	1	0.749	0.867	30.808	-0.029	-0.029	0.000	0.000	0.000	0.000
28	J	59	LEU	0	0.033	0.021	34.044	-0.001	-0.001	0.000	0.000	0.000	0.000
29	J	60	SER	0	0.022	0.019	36.509	-0.002	-0.002	0.000	0.000	0.000	0.000
30	J	61	ARG	1	0.931	0.988	38.042	-0.009	-0.009	0.000	0.000	0.000	0.000
31	J	62	ASP	-1	-0.816	-0.903	39.352	0.023	0.023	0.000	0.000	0.000	0.000
32	J	63	ILE	0	-0.024	-0.005	39.388	-0.001	-0.001	0.000	0.000	0.000	0.000
33	J	64	THR	0	-0.018	-0.025	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
34	J	65	VAL	0	-0.045	-0.022	44.013	-0.001	-0.001	0.000	0.000	0.000	0.000
35	J	66	GLU	-1	-0.781	-0.882	45.734	0.014	0.014	0.000	0.000	0.000	0.000
36	J	67	SER	0	0.026	0.020	46.226	0.000	0.000	0.000	0.000	0.000	0.000
37	J	68	LYS	1	0.816	0.890	48.461	-0.002	-0.002	0.000	0.000	0.000	0.000
38	J	69	ARG	1	0.813	0.898	47.870	-0.014	-0.014	0.000	0.000	0.000	0.000
39	J	70	THR	0	-0.003	-0.008	50.983	0.000	0.000	0.000	0.000	0.000	0.000
40	J	71	ILE	0	0.002	0.018	51.907	0.000	0.000	0.000	0.000	0.000	0.000
41	J	72	PHE	0	-0.039	-0.038	52.581	0.000	0.000	0.000	0.000	0.000	0.000
42	J	73	LEU	0	-0.082	-0.022	55.995	0.000	0.000	0.000	0.000	0.000	0.000
43	J	74	LEU	0	0.031	0.012	56.071	0.000	0.000	0.000	0.000	0.000	0.000
44	J	75	HIS	0	-0.073	-0.055	57.870	0.000	0.000	0.000	0.000	0.000	0.000
45	J	76	ARG	1	0.878	0.958	57.598	-0.009	-0.009	0.000	0.000	0.000	0.000
46	J	77	ILE	0	-0.022	0.002	62.128	0.000	0.000	0.000	0.000	0.000	0.000
47	J	78	THR	0	-0.009	-0.007	65.149	0.000	0.000	0.000	0.000	0.000	0.000
48	J	79	SER	0	-0.003	-0.009	68.561	0.000	0.000	0.000	0.000	0.000	0.000
49	J	80	ALA	0	-0.009	0.017	69.769	0.000	0.000	0.000	0.000	0.000	0.000
50	J	81	PRO	0	0.008	-0.008	69.735	0.000	0.000	0.000	0.000	0.000	0.000
51	J	82	ASP	-1	-0.870	-0.935	66.945	0.007	0.007	0.000	0.000	0.000	0.000
52	J	83	MET	0	-0.010	-0.007	65.054	0.000	0.000	0.000	0.000	0.000	0.000
53	J	84	GLU	-1	-0.885	-0.942	64.210	0.008	0.008	0.000	0.000	0.000	0.000
54	J	85	ASP	-1	-0.892	-0.938	63.288	0.010	0.010	0.000	0.000	0.000	0.000
55	J	86	ILE	0	-0.028	-0.018	60.750	0.001	0.001	0.000	0.000	0.000	0.000
56	J	87	LEU	0	-0.004	0.003	59.551	0.000	0.000	0.000	0.000	0.000	0.000
57	J	88	THR	0	-0.004	0.006	58.793	0.001	0.001	0.000	0.000	0.000	0.000
58	J	89	GLU	-1	-0.921	-0.973	56.376	0.012	0.012	0.000	0.000	0.000	0.000
59	J	90	SER	0	-0.038	-0.055	55.336	0.001	0.001	0.000	0.000	0.000	0.000
60	J	91	GLU	-1	-0.763	-0.857	53.933	0.011	0.011	0.000	0.000	0.000	0.000
61	J	92	ILE	0	0.022	0.019	52.811	0.001	0.001	0.000	0.000	0.000	0.000
62	J	93	LYS	1	0.805	0.897	50.859	-0.012	-0.012	0.000	0.000	0.000	0.000
63	J	94	LEU	0	0.001	0.003	49.342	0.001	0.001	0.000	0.000	0.000	0.000
64	J	95	ASP	-1	-0.805	-0.887	48.369	0.017	0.017	0.000	0.000	0.000	0.000
65	J	96	GLY	0	-0.038	-0.006	46.729	0.002	0.002	0.000	0.000	0.000	0.000
66	J	97	VAL	0	-0.059	-0.032	44.553	0.002	0.002	0.000	0.000	0.000	0.000
67	J	98	ARG	1	0.783	0.848	43.682	-0.013	-0.013	0.000	0.000	0.000	0.000
68	J	99	GLN	0	0.013	0.006	42.537	0.003	0.003	0.000	0.000	0.000	0.000
69	J	100	LYS	1	0.845	0.908	39.528	-0.025	-0.025	0.000	0.000	0.000	0.000
70	J	101	ILE	0	0.013	0.007	38.994	0.001	0.001	0.000	0.000	0.000	0.000
71	J	102	PHE	0	0.005	0.014	38.723	0.001	0.001	0.000	0.000	0.000	0.000
72	J	103	GLN	0	0.005	-0.004	35.914	0.000	0.000	0.000	0.000	0.000	0.000
73	J	104	VAL	0	-0.005	-0.002	34.815	0.002	0.002	0.000	0.000	0.000	0.000
74	J	105	ALA	0	-0.023	-0.017	34.440	0.000	0.000	0.000	0.000	0.000	0.000
75	J	106	GLN	0	-0.038	-0.016	33.747	0.004	0.004	0.000	0.000	0.000	0.000
76	J	107	GLU	-1	-0.819	-0.891	28.561	0.058	0.058	0.000	0.000	0.000	0.000
77	J	108	LEU	0	-0.009	-0.014	29.686	0.001	0.001	0.000	0.000	0.000	0.000
78	J	109	SER	0	-0.063	-0.034	31.318	-0.002	-0.002	0.000	0.000	0.000	0.000
79	J	110	GLY	0	-0.019	-0.017	28.249	0.005	0.005	0.000	0.000	0.000	0.000
80	J	111	GLU	-1	-0.831	-0.888	25.682	0.031	0.031	0.000	0.000	0.000	0.000
81	J	112	ASP	-1	-0.900	-0.950	27.244	-0.008	-0.008	0.000	0.000	0.000	0.000
82	J	113	MET	0	-0.028	-0.032	30.128	-0.002	-0.002	0.000	0.000	0.000	0.000
83	J	114	HIS	0	-0.017	-0.012	33.208	-0.001	-0.001	0.000	0.000	0.000	0.000
84	J	115	GLN	0	-0.034	0.006	25.793	-0.010	-0.010	0.000	0.000	0.000	0.000
85	J	116	PHE	0	0.031	0.005	25.399	-0.003	-0.003	0.000	0.000	0.000	0.000
86	J	117	HIS	0	-0.019	-0.019	30.953	0.000	0.000	0.000	0.000	0.000	0.000
87	J	118	ARG	1	0.946	0.958	30.314	0.026	0.026	0.000	0.000	0.000	0.000
88	J	119	ALA	0	-0.007	0.020	31.848	-0.001	-0.001	0.000	0.000	0.000	0.000
89	J	120	ILE	0	0.019	-0.014	33.985	0.002	0.002	0.000	0.000	0.000	0.000
90	J	121	THR	0	-0.038	-0.016	37.039	0.000	0.000	0.000	0.000	0.000	0.000
91	J	122	THR	0	0.027	0.003	39.648	0.000	0.000	0.000	0.000	0.000	0.000
92	J	123	GLY	0	0.034	0.028	40.499	0.000	0.000	0.000	0.000	0.000	0.000
93	J	124	LEU	0	-0.026	-0.022	39.208	0.001	0.001	0.000	0.000	0.000	0.000
94	J	125	GLN	0	-0.056	-0.035	42.312	0.000	0.000	0.000	0.000	0.000	0.000
95	J	126	GLU	-1	-0.803	-0.891	45.228	0.003	0.003	0.000	0.000	0.000	0.000
96	J	127	TYR	0	0.053	0.016	45.390	0.001	0.001	0.000	0.000	0.000	0.000
97	J	128	VAL	0	-0.006	-0.002	46.799	0.000	0.000	0.000	0.000	0.000	0.000
98	J	129	GLU	-1	-0.855	-0.901	49.050	0.001	0.001	0.000	0.000	0.000	0.000
99	J	130	ALA	0	-0.005	-0.008	50.281	0.000	0.000	0.000	0.000	0.000	0.000
100	J	131	VAL	0	0.003	-0.004	50.038	0.000	0.000	0.000	0.000	0.000	0.000
101	J	132	SER	0	-0.034	-0.045	52.714	0.000	0.000	0.000	0.000	0.000	0.000
102	J	133	PHE	0	-0.004	-0.005	54.761	0.000	0.000	0.000	0.000	0.000	0.000
103	J	134	GLN	0	0.003	-0.010	55.692	0.000	0.000	0.000	0.000	0.000	0.000
104	J	135	HIS	0	0.021	0.008	56.482	0.001	0.001	0.000	0.000	0.000	0.000
105	J	136	PHE	0	-0.016	0.007	58.338	0.000	0.000	0.000	0.000	0.000	0.000
106	J	137	ILE	0	-0.021	-0.024	59.585	0.000	0.000	0.000	0.000	0.000	0.000
107	J	138	LYS	1	0.841	0.928	57.329	-0.009	-0.009	0.000	0.000	0.000	0.000
108	J	139	THR	0	-0.046	-0.018	61.184	0.000	0.000	0.000	0.000	0.000	0.000
109	J	140	ARG	1	0.787	0.868	63.825	-0.003	-0.003	0.000	0.000	0.000	0.000
110	J	141	SER	0	-0.042	-0.032	61.238	-0.001	-0.001	0.000	0.000	0.000	0.000
111	J	142	LEU	0	-0.002	-0.020	55.212	0.000	0.000	0.000	0.000	0.000	0.000
112	J	143	ILE	0	0.002	0.036	53.171	0.000	0.000	0.000	0.000	0.000	0.000
113	J	144	SER	0	0.013	-0.025	53.578	-0.001	-0.001	0.000	0.000	0.000	0.000
114	J	145	MET	0	-0.005	-0.008	47.109	0.001	0.001	0.000	0.000	0.000	0.000
115	J	146	ASP	-1	-0.834	-0.916	48.669	0.007	0.007	0.000	0.000	0.000	0.000
116	J	147	GLU	-1	-0.811	-0.860	50.049	0.005	0.005	0.000	0.000	0.000	0.000
117	J	148	ILE	0	0.001	0.003	47.341	0.001	0.001	0.000	0.000	0.000	0.000
118	J	149	ASN	0	0.027	0.001	45.177	0.002	0.002	0.000	0.000	0.000	0.000
119	J	150	LYS	1	0.793	0.892	46.382	-0.006	-0.006	0.000	0.000	0.000	0.000
120	J	151	GLN	0	0.009	0.019	48.481	0.001	0.001	0.000	0.000	0.000	0.000
121	J	152	LEU	0	-0.070	-0.026	42.993	0.001	0.001	0.000	0.000	0.000	0.000
122	J	153	ILE	0	-0.013	0.001	42.688	0.001	0.001	0.000	0.000	0.000	0.000
123	J	154	PHE	0	0.031	0.015	41.180	0.000	0.000	0.000	0.000	0.000	0.000
124	J	155	THR	0	-0.020	-0.002	41.971	0.000	0.000	0.000	0.000	0.000	0.000
125	J	180	LEU	0	-0.011	-0.013	36.989	0.000	0.000	0.000	0.000	0.000	0.000
126	J	181	ARG	1	0.907	0.950	39.206	-0.009	-0.009	0.000	0.000	0.000	0.000
127	J	182	VAL	0	0.027	0.023	40.805	-0.001	-0.001	0.000	0.000	0.000	0.000
128	J	183	THR	0	-0.028	-0.046	39.577	-0.001	-0.001	0.000	0.000	0.000	0.000
129	J	184	PRO	0	0.062	-0.012	42.799	0.000	0.000	0.000	0.000	0.000	0.000
130	J	185	VAL	0	0.022	0.022	42.599	0.000	0.000	0.000	0.000	0.000	0.000
131	J	186	ASP	-1	-0.727	-0.806	41.576	-0.002	-0.002	0.000	0.000	0.000	0.000
132	J	187	TYR	0	-0.008	-0.031	44.482	0.000	0.000	0.000	0.000	0.000	0.000
133	J	188	LEU	0	0.003	-0.001	47.911	0.000	0.000	0.000	0.000	0.000	0.000
134	J	189	LEU	0	-0.047	-0.023	44.304	0.000	0.000	0.000	0.000	0.000	0.000
135	J	190	GLY	0	0.097	0.041	48.033	0.000	0.000	0.000	0.000	0.000	0.000
136	J	191	VAL	0	0.017	-0.002	49.386	0.000	0.000	0.000	0.000	0.000	0.000
137	J	192	ALA	0	-0.021	-0.003	51.723	0.000	0.000	0.000	0.000	0.000	0.000
138	J	193	ASP	-1	-0.821	-0.869	49.255	-0.005	-0.005	0.000	0.000	0.000	0.000
139	J	194	LEU	0	0.021	0.032	52.773	0.000	0.000	0.000	0.000	0.000	0.000
140	J	195	THR	0	-0.031	-0.038	55.025	0.000	0.000	0.000	0.000	0.000	0.000
141	J	196	GLY	0	-0.005	-0.009	56.443	0.000	0.000	0.000	0.000	0.000	0.000
142	J	197	GLU	-1	-0.742	-0.834	55.068	0.001	0.001	0.000	0.000	0.000	0.000
143	J	198	LEU	0	0.040	0.021	58.080	0.000	0.000	0.000	0.000	0.000	0.000
144	J	199	MET	0	-0.054	-0.018	60.471	0.000	0.000	0.000	0.000	0.000	0.000
145	J	200	ARG	1	0.812	0.869	55.517	0.001	0.001	0.000	0.000	0.000	0.000
146	J	201	MET	0	0.015	0.022	62.023	0.000	0.000	0.000	0.000	0.000	0.000
147	J	202	CYS	0	-0.067	0.011	63.849	0.000	0.000	0.000	0.000	0.000	0.000
148	J	203	ILE	0	0.014	0.005	65.919	0.000	0.000	0.000	0.000	0.000	0.000
149	J	204	ASN	0	-0.010	-0.010	62.819	0.000	0.000	0.000	0.000	0.000	0.000
150	J	205	SER	0	-0.003	-0.001	67.213	0.000	0.000	0.000	0.000	0.000	0.000
151	J	206	VAL	0	-0.013	-0.012	69.516	0.000	0.000	0.000	0.000	0.000	0.000
152	J	207	GLY	0	-0.044	-0.014	70.721	0.000	0.000	0.000	0.000	0.000	0.000
153	J	208	ASN	0	-0.040	-0.032	69.956	0.000	0.000	0.000	0.000	0.000	0.000
154	J	209	GLY	0	-0.014	0.002	72.866	0.000	0.000	0.000	0.000	0.000	0.000
155	J	210	ASP	-1	-0.793	-0.868	71.256	0.002	0.002	0.000	0.000	0.000	0.000
156	J	211	ILE	0	-0.041	-0.034	73.977	0.000	0.000	0.000	0.000	0.000	0.000
157	J	212	ASP	-1	-0.930	-0.956	73.752	0.001	0.001	0.000	0.000	0.000	0.000
158	J	213	THR	0	0.005	-0.033	67.412	0.000	0.000	0.000	0.000	0.000	0.000
159	J	214	PRO	0	-0.033	-0.038	68.732	0.000	0.000	0.000	0.000	0.000	0.000
160	J	215	PHE	0	0.032	-0.004	69.285	-0.001	-0.001	0.000	0.000	0.000	0.000
161	J	216	GLU	-1	-0.782	-0.852	68.168	0.001	0.001	0.000	0.000	0.000	0.000
162	J	217	VAL	0	-0.007	-0.005	63.780	0.000	0.000	0.000	0.000	0.000	0.000
163	J	218	SER	0	-0.032	-0.023	65.314	-0.001	-0.001	0.000	0.000	0.000	0.000
164	J	219	GLN	0	-0.063	-0.038	66.990	0.000	0.000	0.000	0.000	0.000	0.000
165	J	220	PHE	0	0.040	0.021	59.083	0.000	0.000	0.000	0.000	0.000	0.000
166	J	221	LEU	0	0.003	-0.017	60.797	0.000	0.000	0.000	0.000	0.000	0.000
167	J	222	ARG	1	0.832	0.911	62.439	0.003	0.003	0.000	0.000	0.000	0.000
168	J	223	GLN	0	0.035	0.023	62.951	0.000	0.000	0.000	0.000	0.000	0.000
169	J	224	VAL	0	0.005	0.008	57.268	0.000	0.000	0.000	0.000	0.000	0.000
170	J	225	TYR	0	0.012	0.003	58.708	-0.001	-0.001	0.000	0.000	0.000	0.000
171	J	226	ASP	-1	-0.878	-0.936	59.968	-0.007	-0.007	0.000	0.000	0.000	0.000
172	J	227	GLY	0	-0.011	0.001	58.593	-0.001	-0.001	0.000	0.000	0.000	0.000
173	J	228	PHE	0	-0.024	-0.032	52.093	-0.001	-0.001	0.000	0.000	0.000	0.000
174	J	229	SER	0	-0.067	-0.048	56.125	-0.001	-0.001	0.000	0.000	0.000	0.000
175	J	230	PHE	0	-0.061	-0.023	57.217	-0.001	-0.001	0.000	0.000	0.000	0.000
176	J	231	ILE	0	-0.012	0.015	51.718	-0.001	-0.001	0.000	0.000	0.000	0.000
177	J	232	GLY	0	0.049	0.013	54.536	-0.001	-0.001	0.000	0.000	0.000	0.000
178	J	233	ASN	0	-0.053	-0.041	51.980	-0.001	-0.001	0.000	0.000	0.000	0.000
179	J	234	THR	0	-0.047	-0.006	50.682	-0.001	-0.001	0.000	0.000	0.000	0.000
180	J	235	GLY	0	0.011	-0.003	48.018	0.001	0.001	0.000	0.000	0.000	0.000
181	J	236	PRO	0	0.003	0.009	44.051	-0.001	-0.001	0.000	0.000	0.000	0.000
182	J	237	TYR	0	0.083	0.047	44.369	0.001	0.001	0.000	0.000	0.000	0.000
183	J	238	GLU	-1	-0.890	-0.964	42.716	-0.017	-0.017	0.000	0.000	0.000	0.000
184	J	239	VAL	0	0.013	0.000	46.263	0.001	0.001	0.000	0.000	0.000	0.000
185	J	240	SER	0	0.024	-0.002	49.249	0.001	0.001	0.000	0.000	0.000	0.000
186	J	241	LYS	1	0.853	0.932	45.896	0.018	0.018	0.000	0.000	0.000	0.000
187	J	242	LYS	1	0.779	0.879	48.301	0.007	0.007	0.000	0.000	0.000	0.000
188	J	243	LEU	0	0.011	0.018	52.388	0.001	0.001	0.000	0.000	0.000	0.000
189	J	244	TYR	0	-0.004	0.005	55.134	0.001	0.001	0.000	0.000	0.000	0.000
190	J	245	THR	0	0.018	-0.010	53.616	0.000	0.000	0.000	0.000	0.000	0.000
191	J	246	LEU	0	0.034	0.043	56.323	0.001	0.001	0.000	0.000	0.000	0.000
192	J	247	LYS	1	0.925	0.966	57.969	0.010	0.010	0.000	0.000	0.000	0.000
193	J	248	GLN	0	-0.006	-0.007	59.264	0.001	0.001	0.000	0.000	0.000	0.000
194	J	249	SER	0	-0.004	-0.006	58.549	0.000	0.000	0.000	0.000	0.000	0.000
195	J	250	LEU	0	0.013	0.017	61.485	0.000	0.000	0.000	0.000	0.000	0.000
196	J	251	ALA	0	0.058	0.028	63.855	0.000	0.000	0.000	0.000	0.000	0.000
197	J	252	LYS	1	0.874	0.945	61.615	0.006	0.006	0.000	0.000	0.000	0.000
198	J	253	VAL	0	0.061	0.039	64.636	0.000	0.000	0.000	0.000	0.000	0.000
199	J	254	GLU	-1	-0.828	-0.898	67.395	-0.004	-0.004	0.000	0.000	0.000	0.000
200	J	255	ASN	0	-0.069	-0.050	69.581	0.000	0.000	0.000	0.000	0.000	0.000
201	J	256	ALA	0	0.013	0.017	69.995	0.000	0.000	0.000	0.000	0.000	0.000
202	J	257	CYS	0	-0.014	0.007	70.572	0.000	0.000	0.000	0.000	0.000	0.000
203	J	258	TYR	0	-0.009	-0.007	73.414	0.000	0.000	0.000	0.000	0.000	0.000
204	J	259	ALA	0	-0.022	-0.019	74.850	0.000	0.000	0.000	0.000	0.000	0.000
205	J	260	LEU	0	0.013	0.017	73.696	0.000	0.000	0.000	0.000	0.000	0.000
206	J	261	LYS	1	0.926	0.960	77.433	0.002	0.002	0.000	0.000	0.000	0.000
207	J	262	VAL	0	-0.020	0.000	79.398	0.000	0.000	0.000	0.000	0.000	0.000
208	J	263	ARG	1	0.948	0.972	77.979	0.002	0.002	0.000	0.000	0.000	0.000
209	J	264	GLY	0	0.007	0.012	81.551	0.000	0.000	0.000	0.000	0.000	0.000
210	J	265	SER	0	-0.084	-0.059	83.015	0.000	0.000	0.000	0.000	0.000	0.000
211	J	266	GLU	-1	-0.928	-0.955	85.524	-0.002	-0.002	0.000	0.000	0.000	0.000
212	J	267	ILE	0	-0.019	-0.012	87.958	0.000	0.000	0.000	0.000	0.000	0.000
213	J	268	PRO	0	0.021	0.019	89.644	0.000	0.000	0.000	0.000	0.000	0.000
214	J	269	LYS	1	0.923	0.957	91.860	0.002	0.002	0.000	0.000	0.000	0.000
215	J	270	HIS	0	-0.023	-0.026	94.135	0.000	0.000	0.000	0.000	0.000	0.000
216	J	271	MET	0	0.008	0.019	93.520	0.000	0.000	0.000	0.000	0.000	0.000
217	J	272	LEU	0	-0.033	-0.026	89.397	0.000	0.000	0.000	0.000	0.000	0.000
218	J	273	ALA	0	-0.006	0.009	93.913	0.000	0.000	0.000	0.000	0.000	0.000
219	J	274	ASP	-1	-0.960	-0.972	96.477	0.000	0.000	0.000	0.000	0.000	0.000

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