FMO DATABASE

FMODB ID: R9918

Calculation Name: 4ARM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ARM

Chain ID: B

ChEMBL ID:

UniProt ID: Q57159

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5202302.537102
FMO2-HF: Nuclear repulsion	5066185.946579
FMO2-HF: Total energy	-136116.590523
FMO2-MP2: Total energy	-136518.858626

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(B:13:VAL)

Summations of interaction energy for fragment #1(B:13:VAL)

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.
-0.716	-6.297	7.819	4.556	-6.796	-0.028

Interaction energy analysis for fragmet #1(B:13:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : 0.013

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	15	ALA	0	0.011	0.017	2.439	2.959	-3.699	3.820	5.759	-2.921	-0.031
4	B	16	PHE	0	0.037	0.006	3.904	-0.626	-0.513	0.006	-0.021	-0.099	0.000
5	B	17	LEU	0	0.053	0.044	5.539	0.084	0.084	0.000	0.000	0.000	0.000
6	B	18	PHE	0	0.012	-0.002	7.322	0.085	0.085	0.000	0.000	0.000	0.000
7	B	19	SER	0	-0.032	-0.005	10.193	0.124	0.124	0.000	0.000	0.000	0.000
8	B	20	GLY	0	0.085	0.046	12.035	-0.032	-0.032	0.000	0.000	0.000	0.000
9	B	21	SER	0	-0.040	-0.049	15.322	-0.038	-0.038	0.000	0.000	0.000	0.000
10	B	22	THR	0	-0.044	-0.046	16.159	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	23	LEU	0	-0.007	0.022	18.388	0.001	0.001	0.000	0.000	0.000	0.000
12	B	24	SER	0	0.069	0.014	21.391	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	25	SER	0	0.001	0.013	23.477	0.007	0.007	0.000	0.000	0.000	0.000
14	B	26	TYR	0	0.034	0.022	23.824	0.009	0.009	0.000	0.000	0.000	0.000
15	B	27	ARG	1	0.843	0.895	25.240	0.108	0.108	0.000	0.000	0.000	0.000
16	B	28	PRO	0	0.011	0.027	23.675	0.010	0.010	0.000	0.000	0.000	0.000
17	B	29	ASN	0	0.042	0.013	26.864	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	30	PHE	0	-0.025	-0.032	22.048	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	31	GLU	-1	-0.940	-0.951	27.089	-0.139	-0.139	0.000	0.000	0.000	0.000
20	B	32	ALA	0	-0.020	0.007	26.636	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	33	ASN	0	0.047	0.014	28.642	0.003	0.003	0.000	0.000	0.000	0.000
22	B	34	SER	0	0.015	-0.015	27.949	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	35	ILE	0	-0.005	-0.001	27.061	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	36	THR	0	0.033	0.003	25.010	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	37	ILE	0	-0.014	0.001	23.780	-0.023	-0.023	0.000	0.000	0.000	0.000
26	B	38	ALA	0	0.015	0.015	20.416	-0.015	-0.015	0.000	0.000	0.000	0.000
27	B	39	LEU	0	-0.021	0.007	19.109	-0.039	-0.039	0.000	0.000	0.000	0.000
28	B	40	PRO	0	0.001	-0.001	16.428	0.010	0.010	0.000	0.000	0.000	0.000
29	B	41	HIS	1	0.816	0.916	18.464	0.312	0.312	0.000	0.000	0.000	0.000
30	B	42	TYR	0	0.027	-0.008	16.975	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	43	VAL	0	-0.016	-0.008	21.807	0.028	0.028	0.000	0.000	0.000	0.000
32	B	44	ASP	-1	-0.856	-0.927	22.878	-0.235	-0.235	0.000	0.000	0.000	0.000
33	B	45	LEU	0	-0.034	-0.005	22.294	0.013	0.013	0.000	0.000	0.000	0.000
34	B	46	PRO	0	0.038	0.015	25.168	0.009	0.009	0.000	0.000	0.000	0.000
35	B	47	GLY	0	-0.016	-0.010	28.928	0.006	0.006	0.000	0.000	0.000	0.000
36	B	48	ARG	1	0.792	0.895	23.753	0.118	0.118	0.000	0.000	0.000	0.000
37	B	49	SER	0	0.014	0.012	26.690	-0.009	-0.009	0.000	0.000	0.000	0.000
38	B	50	ASN	0	-0.021	-0.020	20.143	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	51	PHE	0	0.032	0.008	19.338	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	52	LYS	1	0.884	0.957	20.491	0.316	0.316	0.000	0.000	0.000	0.000
41	B	53	LEU	0	-0.024	-0.005	17.581	-0.030	-0.030	0.000	0.000	0.000	0.000
42	B	54	MET	0	0.012	0.014	13.298	0.024	0.024	0.000	0.000	0.000	0.000
43	B	55	TYR	0	-0.015	-0.016	15.834	-0.039	-0.039	0.000	0.000	0.000	0.000
44	B	56	ILE	0	0.025	0.001	11.733	0.008	0.008	0.000	0.000	0.000	0.000
45	B	57	MET	0	0.009	0.000	14.415	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	58	GLY	0	0.005	0.007	16.318	0.030	0.030	0.000	0.000	0.000	0.000
47	B	59	PHE	0	-0.008	0.000	13.772	0.029	0.029	0.000	0.000	0.000	0.000
48	B	60	PRO	0	-0.009	0.006	15.464	-0.052	-0.052	0.000	0.000	0.000	0.000
49	B	61	ILE	0	-0.032	-0.031	10.567	-0.036	-0.036	0.000	0.000	0.000	0.000
50	B	62	ASP	-1	-0.744	-0.844	13.192	-0.288	-0.288	0.000	0.000	0.000	0.000
51	B	63	THR	0	-0.012	0.003	11.452	-0.073	-0.073	0.000	0.000	0.000	0.000
52	B	64	GLU	-1	-0.713	-0.843	12.453	-0.141	-0.141	0.000	0.000	0.000	0.000
53	B	65	MET	0	-0.021	-0.008	12.962	-0.085	-0.085	0.000	0.000	0.000	0.000
54	B	66	GLU	-1	-0.876	-0.941	15.333	-0.142	-0.142	0.000	0.000	0.000	0.000
55	B	67	LYS	1	0.958	0.992	17.585	0.335	0.335	0.000	0.000	0.000	0.000
56	B	68	ASP	-1	-0.847	-0.931	19.519	-0.214	-0.214	0.000	0.000	0.000	0.000
57	B	69	SER	0	-0.027	-0.022	19.146	-0.031	-0.031	0.000	0.000	0.000	0.000
58	B	70	GLU	-1	-0.808	-0.883	21.516	-0.278	-0.278	0.000	0.000	0.000	0.000
59	B	71	TYR	0	-0.063	-0.051	17.894	-0.014	-0.014	0.000	0.000	0.000	0.000
60	B	72	SER	0	-0.061	-0.049	15.037	-0.042	-0.042	0.000	0.000	0.000	0.000
61	B	73	ASN	0	-0.029	0.016	16.984	0.069	0.069	0.000	0.000	0.000	0.000
62	B	74	LYS	1	0.859	0.915	17.493	0.165	0.165	0.000	0.000	0.000	0.000
63	B	75	ILE	0	-0.053	-0.030	14.761	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	76	ARG	1	0.748	0.835	16.413	0.261	0.261	0.000	0.000	0.000	0.000
65	B	77	GLN	0	-0.042	-0.015	18.465	0.004	0.004	0.000	0.000	0.000	0.000
66	B	78	GLU	-1	-0.883	-0.931	17.481	0.045	0.045	0.000	0.000	0.000	0.000
67	B	79	SER	0	0.013	-0.009	20.167	0.003	0.003	0.000	0.000	0.000	0.000
68	B	80	LYS	1	0.940	0.955	22.583	0.021	0.021	0.000	0.000	0.000	0.000
69	B	81	ILE	0	-0.020	0.001	24.177	0.007	0.007	0.000	0.000	0.000	0.000
70	B	82	SER	0	0.035	0.024	23.249	0.009	0.009	0.000	0.000	0.000	0.000
71	B	83	LYS	1	0.902	0.930	16.260	-0.170	-0.170	0.000	0.000	0.000	0.000
72	B	84	THR	0	-0.014	-0.015	21.583	0.006	0.006	0.000	0.000	0.000	0.000
73	B	85	GLU	-1	-0.775	-0.869	23.547	0.069	0.069	0.000	0.000	0.000	0.000
74	B	86	GLY	0	-0.008	0.014	25.711	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	87	THR	0	-0.004	0.000	26.269	0.007	0.007	0.000	0.000	0.000	0.000
76	B	88	VAL	0	-0.007	-0.002	24.857	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	89	SER	0	0.030	0.013	27.284	0.003	0.003	0.000	0.000	0.000	0.000
78	B	90	TYR	0	0.006	-0.044	29.671	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	91	GLU	-1	-0.828	-0.842	31.276	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	92	GLN	0	-0.045	-0.010	28.426	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	93	LYS	1	0.864	0.931	26.668	0.068	0.068	0.000	0.000	0.000	0.000
82	B	94	ILE	0	-0.008	-0.013	21.727	0.000	0.000	0.000	0.000	0.000	0.000
83	B	95	THR	0	0.012	0.014	18.103	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	96	VAL	0	-0.027	0.004	15.807	0.013	0.013	0.000	0.000	0.000	0.000
85	B	97	GLU	-1	-0.784	-0.886	12.827	-0.292	-0.292	0.000	0.000	0.000	0.000
86	B	98	THR	0	0.004	-0.024	9.259	0.104	0.104	0.000	0.000	0.000	0.000
87	B	99	GLY	0	0.006	-0.003	6.328	-0.256	-0.256	0.000	0.000	0.000	0.000
88	B	100	GLN	0	0.023	0.021	2.285	0.182	0.371	3.155	-0.790	-2.555	-0.002
89	B	101	GLU	-1	-0.747	-0.834	5.155	-0.447	-0.424	-0.001	-0.003	-0.019	0.000
90	B	102	LYS	1	0.869	0.922	2.528	-3.054	-2.541	0.840	-0.366	-0.987	0.005
91	B	103	ASP	-1	-0.872	-0.922	7.705	-0.404	-0.404	0.000	0.000	0.000	0.000
92	B	104	GLY	0	-0.021	0.000	10.992	-0.028	-0.028	0.000	0.000	0.000	0.000
93	B	105	VAL	0	-0.007	0.002	9.187	-0.024	-0.024	0.000	0.000	0.000	0.000
94	B	106	LYS	1	0.823	0.897	8.740	0.146	0.146	0.000	0.000	0.000	0.000
95	B	107	VAL	0	-0.018	-0.010	6.945	-0.045	-0.045	0.000	0.000	0.000	0.000
96	B	108	TYR	0	-0.027	-0.047	7.759	-0.053	-0.053	0.000	0.000	0.000	0.000
97	B	109	ARG	1	0.817	0.916	9.655	0.315	0.315	0.000	0.000	0.000	0.000
98	B	110	VAL	0	0.016	0.004	11.209	0.117	0.117	0.000	0.000	0.000	0.000
99	B	111	MET	0	-0.030	0.003	13.213	-0.025	-0.025	0.000	0.000	0.000	0.000
100	B	112	VAL	0	-0.016	-0.009	15.768	0.018	0.018	0.000	0.000	0.000	0.000
101	B	113	LEU	0	-0.003	0.000	19.303	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	114	GLU	-1	-0.845	-0.913	21.132	-0.106	-0.106	0.000	0.000	0.000	0.000
103	B	115	GLY	0	0.024	0.026	23.529	0.004	0.004	0.000	0.000	0.000	0.000
104	B	116	THR	0	-0.035	-0.063	25.064	0.008	0.008	0.000	0.000	0.000	0.000
105	B	117	ILE	0	0.046	0.032	25.218	0.001	0.001	0.000	0.000	0.000	0.000
106	B	118	ALA	0	0.012	0.005	25.591	0.007	0.007	0.000	0.000	0.000	0.000
107	B	119	GLU	-1	-0.785	-0.862	25.096	-0.037	-0.037	0.000	0.000	0.000	0.000
108	B	120	SER	0	-0.027	-0.038	21.631	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	121	ILE	0	-0.037	-0.024	21.623	0.008	0.008	0.000	0.000	0.000	0.000
110	B	122	GLU	-1	-0.921	-0.946	22.876	0.023	0.023	0.000	0.000	0.000	0.000
111	B	123	HIS	0	-0.012	-0.008	17.817	0.019	0.019	0.000	0.000	0.000	0.000
112	B	124	LEU	0	-0.025	-0.028	16.406	0.006	0.006	0.000	0.000	0.000	0.000
113	B	125	ASP	-1	-0.851	-0.905	18.464	0.137	0.137	0.000	0.000	0.000	0.000
114	B	126	LYS	1	0.818	0.929	19.358	0.016	0.016	0.000	0.000	0.000	0.000
115	B	127	LYS	1	0.907	0.926	18.198	-0.204	-0.204	0.000	0.000	0.000	0.000
116	B	128	GLU	-1	-0.842	-0.900	17.396	0.015	0.015	0.000	0.000	0.000	0.000
117	B	129	ASN	0	0.005	-0.002	14.468	-0.030	-0.030	0.000	0.000	0.000	0.000
118	B	130	GLU	-1	-0.828	-0.890	13.722	0.275	0.275	0.000	0.000	0.000	0.000
119	B	131	ASP	-1	-0.890	-0.942	10.976	0.463	0.463	0.000	0.000	0.000	0.000
120	B	132	ILE	0	-0.031	-0.007	7.980	0.173	0.173	0.000	0.000	0.000	0.000
121	B	133	LEU	0	0.021	0.017	8.736	0.049	0.049	0.000	0.000	0.000	0.000
122	B	134	ASN	0	-0.048	-0.026	10.844	0.032	0.032	0.000	0.000	0.000	0.000
123	B	135	ASN	0	-0.079	-0.034	6.634	0.218	0.218	0.000	0.000	0.000	0.000
124	B	136	ASN	0	-0.097	-0.058	4.374	0.300	0.539	-0.001	-0.023	-0.215	0.000
125	B	137	ARG	1	0.891	0.951	6.371	-0.511	-0.511	0.000	0.000	0.000	0.000
126	B	138	ASN	0	0.027	0.007	8.316	-0.193	-0.193	0.000	0.000	0.000	0.000
127	B	139	ARG	1	0.780	0.870	11.743	0.224	0.224	0.000	0.000	0.000	0.000
128	B	140	ILE	0	-0.012	-0.003	14.453	-0.025	-0.025	0.000	0.000	0.000	0.000
129	B	141	VAL	0	-0.015	-0.002	16.946	0.008	0.008	0.000	0.000	0.000	0.000
130	B	142	LEU	0	0.011	-0.002	19.502	0.001	0.001	0.000	0.000	0.000	0.000
131	B	143	ALA	0	0.083	0.030	23.225	-0.016	-0.016	0.000	0.000	0.000	0.000
132	B	144	ASP	-1	-0.869	-0.915	25.183	-0.057	-0.057	0.000	0.000	0.000	0.000
133	B	145	ASN	0	-0.051	-0.031	21.381	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	146	THR	0	-0.038	-0.014	21.447	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	147	VAL	0	0.000	-0.011	16.304	0.000	0.000	0.000	0.000	0.000	0.000
136	B	148	ILE	0	-0.008	0.015	18.563	0.014	0.014	0.000	0.000	0.000	0.000
137	B	149	ASN	0	-0.014	-0.028	13.655	-0.015	-0.015	0.000	0.000	0.000	0.000
138	B	150	PHE	0	0.004	-0.009	14.256	0.007	0.007	0.000	0.000	0.000	0.000
139	B	151	ASP	-1	-0.825	-0.892	13.058	0.256	0.256	0.000	0.000	0.000	0.000
140	B	152	ASN	0	-0.009	-0.008	12.507	0.048	0.048	0.000	0.000	0.000	0.000
141	B	153	ILE	0	0.079	0.036	13.594	-0.054	-0.054	0.000	0.000	0.000	0.000
142	B	154	SER	0	0.020	0.007	15.018	-0.039	-0.039	0.000	0.000	0.000	0.000
143	B	155	GLN	0	-0.009	-0.011	17.351	-0.027	-0.027	0.000	0.000	0.000	0.000
144	B	156	LEU	0	0.003	0.021	15.493	-0.023	-0.023	0.000	0.000	0.000	0.000
145	B	157	LYS	1	0.846	0.890	17.963	-0.169	-0.169	0.000	0.000	0.000	0.000
146	B	158	GLU	-1	-0.875	-0.924	20.819	0.084	0.084	0.000	0.000	0.000	0.000
147	B	159	PHE	0	0.005	-0.001	21.312	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	160	LEU	0	-0.010	-0.001	20.565	-0.014	-0.014	0.000	0.000	0.000	0.000
149	B	161	ARG	1	0.929	0.956	22.775	-0.121	-0.121	0.000	0.000	0.000	0.000
150	B	162	ARG	1	0.877	0.953	23.801	-0.085	-0.085	0.000	0.000	0.000	0.000
151	B	163	SER	0	-0.026	-0.027	25.886	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	164	VAL	0	-0.037	-0.017	28.145	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	165	ASN	0	-0.046	-0.009	29.872	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	166	ILE	0	0.024	0.023	32.821	0.000	0.000	0.000	0.000	0.000	0.000
155	B	167	VAL	0	-0.005	-0.003	35.830	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	168	ASP	-1	-0.825	-0.927	33.419	0.056	0.056	0.000	0.000	0.000	0.000
157	B	169	HIS	1	0.838	0.888	34.844	-0.033	-0.033	0.000	0.000	0.000	0.000
158	B	170	ASP	-1	-0.864	-0.911	33.087	0.063	0.063	0.000	0.000	0.000	0.000
159	B	171	ILE	0	-0.048	-0.031	34.879	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	172	PHE	0	-0.020	-0.001	38.030	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	173	SER	0	0.038	0.015	39.835	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	174	SER	0	-0.034	-0.005	39.467	0.001	0.001	0.000	0.000	0.000	0.000
163	B	175	ASN	0	0.037	-0.014	41.422	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	176	GLY	0	-0.050	-0.001	43.485	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	177	PHE	0	-0.034	-0.037	41.301	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	178	GLU	-1	-0.800	-0.879	44.422	0.024	0.024	0.000	0.000	0.000	0.000
167	B	179	GLY	0	-0.032	0.011	44.750	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	180	PHE	0	0.005	-0.019	42.341	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	181	ASN	0	0.006	0.002	45.087	0.003	0.003	0.000	0.000	0.000	0.000
170	B	182	PRO	0	0.007	0.015	44.975	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	183	THR	0	0.015	0.022	47.049	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	184	SER	0	-0.024	0.011	50.678	0.000	0.000	0.000	0.000	0.000	0.000
173	B	185	HIS	0	-0.048	-0.036	49.794	0.000	0.000	0.000	0.000	0.000	0.000
174	B	186	PHE	0	0.048	0.011	54.842	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	187	PRO	0	-0.004	0.024	53.948	0.000	0.000	0.000	0.000	0.000	0.000
176	B	188	SER	0	0.001	-0.006	56.073	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	189	ASN	0	0.022	0.017	59.551	0.000	0.000	0.000	0.000	0.000	0.000
178	B	190	PRO	0	0.047	-0.002	62.830	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	191	SER	0	-0.074	-0.037	65.701	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	192	SER	0	-0.017	0.004	61.815	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	193	ASP	-1	-0.849	-0.932	65.002	0.013	0.013	0.000	0.000	0.000	0.000
182	B	194	TYR	0	-0.026	-0.021	60.340	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	195	PHE	0	-0.041	0.020	62.259	0.000	0.000	0.000	0.000	0.000	0.000
184	B	196	ASN	0	0.046	-0.018	63.557	0.000	0.000	0.000	0.000	0.000	0.000
185	B	197	SER	0	-0.017	0.000	61.323	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	198	THR	0	-0.061	-0.028	57.785	0.000	0.000	0.000	0.000	0.000	0.000
187	B	199	GLY	0	0.055	-0.003	58.055	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	200	VAL	0	-0.063	-0.022	54.974	0.001	0.001	0.000	0.000	0.000	0.000
189	B	201	ALA	0	-0.016	-0.007	51.977	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	202	PHE	0	0.014	-0.003	48.783	0.001	0.001	0.000	0.000	0.000	0.000
191	B	203	GLY	0	0.015	0.003	45.803	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	204	SER	0	0.012	-0.011	42.788	0.001	0.001	0.000	0.000	0.000	0.000
193	B	205	GLY	0	0.056	0.028	45.993	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	206	VAL	0	-0.039	-0.004	46.709	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	207	ASP	-1	-0.776	-0.879	49.695	0.017	0.017	0.000	0.000	0.000	0.000
196	B	208	LEU	0	0.007	0.001	51.808	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	209	GLY	0	0.033	0.019	55.270	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	210	GLN	0	-0.101	-0.052	57.452	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	211	ARG	1	0.852	0.934	50.243	-0.015	-0.015	0.000	0.000	0.000	0.000
200	B	212	SER	0	-0.005	-0.034	56.114	0.000	0.000	0.000	0.000	0.000	0.000
201	B	213	LYS	1	0.839	0.876	52.716	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	214	GLN	0	-0.005	-0.013	52.574	0.000	0.000	0.000	0.000	0.000	0.000
203	B	215	ASP	-1	-0.826	-0.879	52.642	0.006	0.006	0.000	0.000	0.000	0.000
204	B	216	LEU	0	0.002	0.000	49.299	0.000	0.000	0.000	0.000	0.000	0.000
205	B	217	LEU	0	-0.031	-0.006	48.179	0.000	0.000	0.000	0.000	0.000	0.000
206	B	218	ASN	0	-0.034	-0.013	48.051	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	219	ASP	-1	-0.774	-0.838	46.889	0.007	0.007	0.000	0.000	0.000	0.000
208	B	220	GLY	0	-0.006	0.007	43.833	0.000	0.000	0.000	0.000	0.000	0.000
209	B	221	VAL	0	-0.051	-0.025	43.284	0.002	0.002	0.000	0.000	0.000	0.000
210	B	222	PRO	0	0.013	0.007	41.737	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	223	GLN	0	0.020	-0.014	44.514	0.000	0.000	0.000	0.000	0.000	0.000
212	B	224	TYR	0	0.030	0.006	41.216	0.000	0.000	0.000	0.000	0.000	0.000
213	B	225	ILE	0	-0.012	0.003	42.609	0.001	0.001	0.000	0.000	0.000	0.000
214	B	226	ALA	0	0.029	0.010	47.162	0.000	0.000	0.000	0.000	0.000	0.000
215	B	227	ASP	-1	-0.769	-0.875	50.000	0.013	0.013	0.000	0.000	0.000	0.000
216	B	228	ARG	1	0.778	0.887	46.875	-0.029	-0.029	0.000	0.000	0.000	0.000
217	B	229	LEU	0	-0.017	0.000	49.572	0.001	0.001	0.000	0.000	0.000	0.000
218	B	230	ASP	-1	-0.767	-0.875	53.362	0.012	0.012	0.000	0.000	0.000	0.000
219	B	231	GLY	0	-0.044	-0.019	56.474	0.001	0.001	0.000	0.000	0.000	0.000
220	B	232	TYR	0	-0.058	-0.069	55.867	0.000	0.000	0.000	0.000	0.000	0.000
221	B	233	TYR	0	-0.033	-0.023	52.685	0.000	0.000	0.000	0.000	0.000	0.000
222	B	234	MET	0	-0.061	-0.023	58.069	0.000	0.000	0.000	0.000	0.000	0.000
223	B	235	LEU	0	-0.016	0.024	60.524	0.000	0.000	0.000	0.000	0.000	0.000
224	B	236	ARG	1	0.922	0.936	60.778	-0.011	-0.011	0.000	0.000	0.000	0.000
225	B	237	GLY	0	0.021	0.032	62.968	0.000	0.000	0.000	0.000	0.000	0.000
226	B	238	LYS	1	0.856	0.891	64.114	-0.015	-0.015	0.000	0.000	0.000	0.000
227	B	239	GLU	-1	-0.899	-0.941	64.751	0.013	0.013	0.000	0.000	0.000	0.000
228	B	240	ALA	0	0.013	0.010	60.220	0.001	0.001	0.000	0.000	0.000	0.000
229	B	241	TYR	0	-0.030	-0.016	61.074	0.001	0.001	0.000	0.000	0.000	0.000
230	B	242	ASP	-1	-0.768	-0.868	62.492	0.018	0.018	0.000	0.000	0.000	0.000
231	B	243	LYS	1	0.870	0.971	59.539	-0.017	-0.017	0.000	0.000	0.000	0.000
232	B	244	VAL	0	-0.013	-0.002	57.026	0.001	0.001	0.000	0.000	0.000	0.000
233	B	245	ARG	1	0.824	0.908	58.937	-0.018	-0.018	0.000	0.000	0.000	0.000
234	B	246	THR	0	-0.093	-0.063	61.551	0.000	0.000	0.000	0.000	0.000	0.000
235	B	247	ALA	0	-0.008	-0.004	60.341	0.000	0.000	0.000	0.000	0.000	0.000
236	B	248	PRO	0	0.040	0.045	55.485	0.000	0.000	0.000	0.000	0.000	0.000
237	B	249	LEU	0	-0.005	0.002	51.050	0.000	0.000	0.000	0.000	0.000	0.000
238	B	250	THR	0	0.006	-0.013	48.098	0.000	0.000	0.000	0.000	0.000	0.000
239	B	251	LEU	0	-0.054	-0.029	46.069	0.000	0.000	0.000	0.000	0.000	0.000
240	B	252	SER	0	-0.008	-0.047	42.488	0.002	0.002	0.000	0.000	0.000	0.000
241	B	253	ASP	-1	-0.814	-0.931	40.111	0.048	0.048	0.000	0.000	0.000	0.000
242	B	254	ASN	0	-0.003	-0.011	35.814	0.000	0.000	0.000	0.000	0.000	0.000
243	B	255	GLU	-1	-0.771	-0.820	39.485	0.029	0.029	0.000	0.000	0.000	0.000
244	B	256	ALA	0	0.039	0.022	42.590	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	257	HIS	0	0.045	0.039	38.448	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	258	LEU	0	-0.036	0.000	38.821	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	259	LEU	0	0.017	0.000	40.410	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	260	SER	0	0.020	-0.021	42.172	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	261	ASN	0	0.020	-0.004	37.393	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	262	ILE	0	0.026	0.042	40.517	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	263	TYR	0	-0.011	-0.039	42.220	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	264	ILE	0	0.007	0.017	40.677	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	265	ASP	-1	-0.811	-0.890	37.670	0.021	0.021	0.000	0.000	0.000	0.000
254	B	266	LYS	1	0.745	0.849	41.098	-0.010	-0.010	0.000	0.000	0.000	0.000
255	B	267	PHE	0	-0.060	-0.031	44.363	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	268	SER	0	0.023	-0.027	40.709	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	269	HIS	1	0.861	0.903	38.500	-0.006	-0.006	0.000	0.000	0.000	0.000
258	B	270	LYS	1	0.929	0.981	43.174	-0.008	-0.008	0.000	0.000	0.000	0.000
259	B	271	ILE	0	-0.034	-0.006	43.880	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	272	GLU	-1	-0.789	-0.843	39.110	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	273	GLY	0	0.011	0.006	42.865	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	274	LEU	0	0.008	0.001	45.581	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	275	PHE	0	-0.011	-0.008	40.660	0.000	0.000	0.000	0.000	0.000	0.000
264	B	276	ASN	0	0.032	-0.001	40.681	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	277	ASP	-1	-0.937	-0.957	44.127	-0.007	-0.007	0.000	0.000	0.000	0.000
266	B	278	ALA	0	-0.083	-0.035	46.801	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	279	ASN	0	-0.048	-0.015	44.859	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	280	ILE	0	0.041	0.023	42.965	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	281	GLY	0	-0.024	-0.006	41.939	0.001	0.001	0.000	0.000	0.000	0.000
270	B	282	LEU	0	-0.038	-0.028	37.403	0.000	0.000	0.000	0.000	0.000	0.000
271	B	283	ARG	1	0.863	0.911	37.236	0.013	0.013	0.000	0.000	0.000	0.000
272	B	284	PHE	0	0.004	-0.018	37.867	0.002	0.002	0.000	0.000	0.000	0.000
273	B	285	SER	0	-0.057	-0.053	34.031	0.003	0.003	0.000	0.000	0.000	0.000
274	B	286	ASP	-1	-0.872	-0.944	33.367	-0.008	-0.008	0.000	0.000	0.000	0.000
275	B	287	LEU	0	-0.064	-0.012	34.041	0.003	0.003	0.000	0.000	0.000	0.000
276	B	288	PRO	0	0.011	0.014	32.629	0.001	0.001	0.000	0.000	0.000	0.000
277	B	289	LEU	0	0.042	0.025	30.882	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	290	ARG	1	0.845	0.909	31.228	-0.055	-0.055	0.000	0.000	0.000	0.000
279	B	291	THR	0	0.032	-0.006	36.021	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	292	ARG	1	0.781	0.894	32.043	-0.022	-0.022	0.000	0.000	0.000	0.000
281	B	293	THR	0	0.007	-0.026	36.675	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	294	ALA	0	-0.009	0.008	39.329	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	295	LEU	0	-0.010	-0.013	41.952	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	296	VAL	0	-0.011	-0.003	41.458	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	297	SER	0	-0.022	-0.021	43.286	0.000	0.000	0.000	0.000	0.000	0.000
286	B	298	ILE	0	-0.011	-0.003	44.951	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	299	GLY	0	0.002	-0.009	47.285	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	300	TYR	0	-0.076	-0.042	46.075	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	301	GLN	0	0.069	0.043	48.527	0.000	0.000	0.000	0.000	0.000	0.000
290	B	302	LYS	1	0.836	0.903	51.193	-0.018	-0.018	0.000	0.000	0.000	0.000
291	B	303	GLY	0	-0.003	0.001	52.058	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	304	PHE	0	0.022	-0.003	49.252	0.000	0.000	0.000	0.000	0.000	0.000
293	B	305	LYS	1	0.916	0.986	50.221	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	306	LEU	0	0.095	0.047	47.025	0.000	0.000	0.000	0.000	0.000	0.000
295	B	307	SER	0	0.012	0.008	51.583	0.000	0.000	0.000	0.000	0.000	0.000
296	B	308	ARG	1	0.896	0.946	53.753	-0.008	-0.008	0.000	0.000	0.000	0.000
297	B	309	THR	0	-0.066	-0.050	52.942	0.000	0.000	0.000	0.000	0.000	0.000
298	B	310	ALA	0	0.014	0.009	51.380	0.001	0.001	0.000	0.000	0.000	0.000
299	B	311	PRO	0	0.046	0.027	52.251	0.000	0.000	0.000	0.000	0.000	0.000
300	B	312	THR	0	0.003	-0.001	53.296	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	313	VAL	0	0.050	0.022	47.398	0.000	0.000	0.000	0.000	0.000	0.000
302	B	314	TRP	0	0.017	0.007	47.136	0.000	0.000	0.000	0.000	0.000	0.000
303	B	315	ASN	0	0.011	-0.019	49.259	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	316	LYS	1	0.811	0.922	47.629	-0.012	-0.012	0.000	0.000	0.000	0.000
305	B	317	VAL	0	0.005	0.005	43.851	0.000	0.000	0.000	0.000	0.000	0.000
306	B	318	ILE	0	-0.014	-0.003	45.064	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	319	ALA	0	-0.029	-0.012	46.947	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	320	LYS	1	0.879	0.942	41.514	0.002	0.002	0.000	0.000	0.000	0.000
309	B	321	ASP	-1	-0.762	-0.857	43.604	0.013	0.013	0.000	0.000	0.000	0.000
310	B	322	TRP	0	0.054	0.003	39.921	0.002	0.002	0.000	0.000	0.000	0.000
311	B	323	ASN	0	0.086	0.028	42.973	0.003	0.003	0.000	0.000	0.000	0.000
312	B	324	GLY	0	-0.002	0.007	44.850	0.001	0.001	0.000	0.000	0.000	0.000
313	B	325	LEU	0	-0.020	-0.011	42.838	0.000	0.000	0.000	0.000	0.000	0.000
314	B	326	VAL	0	0.002	0.012	42.794	0.000	0.000	0.000	0.000	0.000	0.000
315	B	327	ASN	0	-0.061	-0.051	45.719	0.001	0.001	0.000	0.000	0.000	0.000
316	B	328	ALA	0	-0.025	-0.007	49.157	0.000	0.000	0.000	0.000	0.000	0.000
317	B	329	PHE	0	-0.011	-0.011	44.722	0.000	0.000	0.000	0.000	0.000	0.000
318	B	330	ASN	0	0.009	-0.005	46.993	0.001	0.001	0.000	0.000	0.000	0.000
319	B	331	ASN	0	-0.022	-0.009	50.366	0.001	0.001	0.000	0.000	0.000	0.000
320	B	332	ILE	0	-0.051	0.001	51.245	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	333	VAL	0	-0.011	-0.009	54.534	0.001	0.001	0.000	0.000	0.000	0.000
322	B	334	ASP	-1	-0.774	-0.890	54.175	0.019	0.019	0.000	0.000	0.000	0.000
323	B	335	GLY	0	0.027	0.029	57.198	0.000	0.000	0.000	0.000	0.000	0.000
324	B	336	MET	0	-0.040	-0.010	52.261	0.001	0.001	0.000	0.000	0.000	0.000
325	B	337	SER	0	0.062	0.023	51.709	0.000	0.000	0.000	0.000	0.000	0.000
326	B	338	ASP	-1	-0.903	-0.947	49.981	0.030	0.030	0.000	0.000	0.000	0.000
327	B	339	ARG	1	0.722	0.843	46.730	-0.025	-0.025	0.000	0.000	0.000	0.000
328	B	340	ARG	1	0.751	0.844	46.937	-0.022	-0.022	0.000	0.000	0.000	0.000
329	B	341	LYS	1	0.929	0.956	47.290	-0.025	-0.025	0.000	0.000	0.000	0.000
330	B	342	ARG	1	0.852	0.932	43.514	-0.035	-0.035	0.000	0.000	0.000	0.000
331	B	343	GLU	-1	-0.701	-0.805	42.528	0.026	0.026	0.000	0.000	0.000	0.000
332	B	344	GLY	0	0.036	0.010	42.661	0.000	0.000	0.000	0.000	0.000	0.000
333	B	345	ALA	0	-0.014	-0.014	41.467	0.000	0.000	0.000	0.000	0.000	0.000
334	B	346	LEU	0	-0.038	-0.008	37.454	0.003	0.003	0.000	0.000	0.000	0.000
335	B	347	VAL	0	-0.004	-0.002	37.812	0.001	0.001	0.000	0.000	0.000	0.000
336	B	348	GLN	0	-0.025	-0.033	38.738	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	349	LYS	1	0.885	0.959	31.537	-0.062	-0.062	0.000	0.000	0.000	0.000
338	B	350	ASP	-1	-0.713	-0.844	34.087	0.041	0.041	0.000	0.000	0.000	0.000
339	B	351	ILE	0	-0.055	-0.023	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	352	ASP	-1	-0.873	-0.918	35.429	0.042	0.042	0.000	0.000	0.000	0.000
341	B	353	SER	0	-0.096	-0.066	30.567	0.002	0.002	0.000	0.000	0.000	0.000
342	B	354	GLY	0	-0.005	0.010	30.528	0.001	0.001	0.000	0.000	0.000	0.000
343	B	355	LEU	0	-0.074	-0.039	28.919	-0.005	-0.005	0.000	0.000	0.000	0.000
344	B	356	LEU	0	-0.040	-0.010	32.535	-0.005	-0.005	0.000	0.000	0.000	0.000
345	B	357	LYS	1	0.840	0.911	31.061	-0.017	-0.017	0.000	0.000	0.000	0.000
346	B	358	LEU	0	0.020	0.002	36.786	-0.002	-0.002	0.000	0.000	0.000	0.000
347	B	359	GLU	-1	-0.960	-0.965	40.305	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:VAL)