FMO DATABASE

FMODB ID: QYY8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5212523.002254
FMO2-HF: Nuclear repulsion	5076406.195259
FMO2-HF: Total energy	-136116.806995
FMO2-MP2: Total energy	-136519.120683

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.
-2.118	-5.762	8.874	2.098	-7.33	-0.036

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 : -0.023 / q_NPA : 0.010

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	0.023	2.184	1.621	-4.467	6.612	3.202	-3.727	-0.035
4	B	16	PHE	0	0.020	-0.007	3.600	-1.069	-1.023	0.012	0.049	-0.108	0.000
5	B	17	LEU	0	0.049	0.038	5.356	0.099	0.099	0.000	0.000	0.000	0.000
6	B	18	PHE	0	0.010	0.006	7.078	0.073	0.073	0.000	0.000	0.000	0.000
7	B	19	SER	0	-0.024	-0.002	9.815	0.126	0.126	0.000	0.000	0.000	0.000
8	B	20	GLY	0	0.082	0.046	11.802	-0.046	-0.046	0.000	0.000	0.000	0.000
9	B	21	SER	0	-0.027	-0.051	15.051	-0.039	-0.039	0.000	0.000	0.000	0.000
10	B	22	THR	0	-0.051	-0.046	15.887	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	23	LEU	0	-0.005	0.031	18.125	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	24	SER	0	0.062	0.017	21.285	-0.011	-0.011	0.000	0.000	0.000	0.000
13	B	25	SER	0	-0.002	0.016	23.250	0.009	0.009	0.000	0.000	0.000	0.000
14	B	26	TYR	0	0.043	0.026	23.594	0.010	0.010	0.000	0.000	0.000	0.000
15	B	27	ARG	1	0.834	0.885	25.059	0.111	0.111	0.000	0.000	0.000	0.000
16	B	28	PRO	0	0.006	0.030	23.463	0.011	0.011	0.000	0.000	0.000	0.000
17	B	29	ASN	0	0.032	0.012	26.475	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	30	PHE	0	0.003	-0.023	21.865	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	31	GLU	-1	-0.951	-0.970	26.972	-0.135	-0.135	0.000	0.000	0.000	0.000
20	B	32	ALA	0	-0.014	0.019	26.358	0.001	0.001	0.000	0.000	0.000	0.000
21	B	33	ASN	0	0.043	0.017	28.364	0.005	0.005	0.000	0.000	0.000	0.000
22	B	34	SER	0	0.021	-0.007	27.822	-0.013	-0.013	0.000	0.000	0.000	0.000
23	B	35	ILE	0	-0.009	0.006	27.226	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	36	THR	0	0.025	-0.009	25.047	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	37	ILE	0	-0.012	-0.007	23.858	-0.023	-0.023	0.000	0.000	0.000	0.000
26	B	38	ALA	0	0.015	0.012	20.444	-0.014	-0.014	0.000	0.000	0.000	0.000
27	B	39	LEU	0	-0.019	0.009	19.088	-0.035	-0.035	0.000	0.000	0.000	0.000
28	B	40	PRO	0	0.001	0.000	16.376	0.006	0.006	0.000	0.000	0.000	0.000
29	B	41	HIS	1	0.791	0.895	18.364	0.313	0.313	0.000	0.000	0.000	0.000
30	B	42	TYR	0	0.027	0.006	16.824	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	43	VAL	0	-0.021	-0.012	21.434	0.027	0.027	0.000	0.000	0.000	0.000
32	B	44	ASP	-1	-0.861	-0.929	22.594	-0.235	-0.235	0.000	0.000	0.000	0.000
33	B	45	LEU	0	-0.011	0.007	22.180	0.011	0.011	0.000	0.000	0.000	0.000
34	B	46	PRO	0	0.001	-0.002	25.147	0.008	0.008	0.000	0.000	0.000	0.000
35	B	47	GLY	0	0.011	-0.001	29.005	0.007	0.007	0.000	0.000	0.000	0.000
36	B	48	ARG	1	0.769	0.882	24.037	0.133	0.133	0.000	0.000	0.000	0.000
37	B	49	SER	0	0.027	0.016	26.440	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	50	ASN	0	-0.023	-0.022	20.311	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	51	PHE	0	0.040	0.015	19.222	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	52	LYS	1	0.846	0.928	20.791	0.314	0.314	0.000	0.000	0.000	0.000
41	B	53	LEU	0	-0.014	0.006	17.771	-0.039	-0.039	0.000	0.000	0.000	0.000
42	B	54	MET	0	0.013	0.005	12.977	0.027	0.027	0.000	0.000	0.000	0.000
43	B	55	TYR	0	-0.005	-0.004	15.371	-0.051	-0.051	0.000	0.000	0.000	0.000
44	B	56	ILE	0	0.018	-0.008	11.791	0.006	0.006	0.000	0.000	0.000	0.000
45	B	57	MET	0	-0.004	-0.005	14.254	0.004	0.004	0.000	0.000	0.000	0.000
46	B	58	GLY	0	0.015	0.018	16.247	0.037	0.037	0.000	0.000	0.000	0.000
47	B	59	PHE	0	0.004	0.000	13.460	0.018	0.018	0.000	0.000	0.000	0.000
48	B	60	PRO	0	-0.015	0.003	15.028	-0.056	-0.056	0.000	0.000	0.000	0.000
49	B	61	ILE	0	-0.009	-0.009	10.308	-0.040	-0.040	0.000	0.000	0.000	0.000
50	B	62	ASP	-1	-0.757	-0.853	13.186	-0.301	-0.301	0.000	0.000	0.000	0.000
51	B	63	THR	0	-0.022	-0.008	11.670	-0.123	-0.123	0.000	0.000	0.000	0.000
52	B	64	GLU	-1	-0.711	-0.833	12.804	-0.195	-0.195	0.000	0.000	0.000	0.000
53	B	65	MET	0	-0.024	-0.015	13.159	-0.090	-0.090	0.000	0.000	0.000	0.000
54	B	66	GLU	-1	-0.850	-0.914	15.515	-0.153	-0.153	0.000	0.000	0.000	0.000
55	B	67	LYS	1	0.953	0.981	17.371	0.333	0.333	0.000	0.000	0.000	0.000
56	B	68	ASP	-1	-0.815	-0.912	19.521	-0.223	-0.223	0.000	0.000	0.000	0.000
57	B	69	SER	0	-0.021	-0.020	19.132	-0.022	-0.022	0.000	0.000	0.000	0.000
58	B	70	GLU	-1	-0.805	-0.888	21.427	-0.282	-0.282	0.000	0.000	0.000	0.000
59	B	71	TYR	0	-0.078	-0.044	17.924	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	72	SER	0	-0.032	-0.021	15.241	-0.043	-0.043	0.000	0.000	0.000	0.000
61	B	73	ASN	0	-0.032	-0.004	17.113	0.080	0.080	0.000	0.000	0.000	0.000
62	B	74	LYS	1	0.827	0.889	17.761	0.174	0.174	0.000	0.000	0.000	0.000
63	B	75	ILE	0	-0.055	-0.025	14.876	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	76	ARG	1	0.770	0.848	16.574	0.302	0.302	0.000	0.000	0.000	0.000
65	B	77	GLN	0	-0.057	-0.033	18.304	0.003	0.003	0.000	0.000	0.000	0.000
66	B	78	GLU	-1	-0.865	-0.923	17.497	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	79	SER	0	0.026	0.011	20.232	0.008	0.008	0.000	0.000	0.000	0.000
68	B	80	LYS	1	0.927	0.958	22.953	0.041	0.041	0.000	0.000	0.000	0.000
69	B	81	ILE	0	-0.015	-0.005	24.143	0.005	0.005	0.000	0.000	0.000	0.000
70	B	82	SER	0	0.024	0.016	23.293	0.007	0.007	0.000	0.000	0.000	0.000
71	B	83	LYS	1	0.908	0.935	16.417	-0.100	-0.100	0.000	0.000	0.000	0.000
72	B	84	THR	0	-0.011	-0.003	21.769	0.004	0.004	0.000	0.000	0.000	0.000
73	B	85	GLU	-1	-0.768	-0.851	23.700	0.054	0.054	0.000	0.000	0.000	0.000
74	B	86	GLY	0	0.001	0.011	26.074	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	87	THR	0	-0.002	-0.001	26.581	0.008	0.008	0.000	0.000	0.000	0.000
76	B	88	VAL	0	-0.011	-0.007	25.334	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	89	SER	0	0.023	0.013	27.829	0.004	0.004	0.000	0.000	0.000	0.000
78	B	90	TYR	0	-0.020	-0.056	30.175	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	91	GLU	-1	-0.804	-0.826	31.505	-0.022	-0.022	0.000	0.000	0.000	0.000
80	B	92	GLN	0	-0.043	-0.012	28.684	-0.010	-0.010	0.000	0.000	0.000	0.000
81	B	93	LYS	1	0.815	0.894	26.772	0.073	0.073	0.000	0.000	0.000	0.000
82	B	94	ILE	0	-0.021	-0.012	21.999	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	95	THR	0	0.007	0.009	17.984	0.003	0.003	0.000	0.000	0.000	0.000
84	B	96	VAL	0	-0.017	-0.006	16.059	0.014	0.014	0.000	0.000	0.000	0.000
85	B	97	GLU	-1	-0.789	-0.884	12.843	-0.347	-0.347	0.000	0.000	0.000	0.000
86	B	98	THR	0	-0.003	-0.019	9.119	0.098	0.098	0.000	0.000	0.000	0.000
87	B	99	GLY	0	0.021	0.005	6.365	-0.235	-0.235	0.000	0.000	0.000	0.000
88	B	100	GLN	0	-0.017	0.009	2.529	-0.608	1.004	1.611	-0.804	-2.419	-0.005
89	B	101	GLU	-1	-0.756	-0.843	5.539	-0.416	-0.416	0.000	0.000	0.000	0.000
90	B	102	LYS	1	0.871	0.923	2.467	-2.139	-1.617	0.640	-0.307	-0.856	0.004
91	B	103	ASP	-1	-0.877	-0.929	8.071	-0.376	-0.376	0.000	0.000	0.000	0.000
92	B	104	GLY	0	-0.009	0.010	11.219	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	105	VAL	0	-0.025	-0.015	9.773	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	106	LYS	1	0.833	0.905	8.904	0.236	0.236	0.000	0.000	0.000	0.000
95	B	107	VAL	0	-0.005	-0.008	7.093	-0.033	-0.033	0.000	0.000	0.000	0.000
96	B	108	TYR	0	-0.025	-0.041	7.886	-0.140	-0.140	0.000	0.000	0.000	0.000
97	B	109	ARG	1	0.800	0.899	9.505	0.340	0.340	0.000	0.000	0.000	0.000
98	B	110	VAL	0	0.010	0.001	11.194	0.108	0.108	0.000	0.000	0.000	0.000
99	B	111	MET	0	-0.032	0.004	13.045	-0.019	-0.019	0.000	0.000	0.000	0.000
100	B	112	VAL	0	-0.016	-0.014	15.652	0.028	0.028	0.000	0.000	0.000	0.000
101	B	113	LEU	0	-0.011	-0.004	19.157	-0.015	-0.015	0.000	0.000	0.000	0.000
102	B	114	GLU	-1	-0.824	-0.909	21.078	-0.117	-0.117	0.000	0.000	0.000	0.000
103	B	115	GLY	0	0.037	0.039	23.631	0.007	0.007	0.000	0.000	0.000	0.000
104	B	116	THR	0	-0.032	-0.056	25.090	0.004	0.004	0.000	0.000	0.000	0.000
105	B	117	ILE	0	0.016	0.021	25.282	0.000	0.000	0.000	0.000	0.000	0.000
106	B	118	ALA	0	0.013	0.009	25.536	0.007	0.007	0.000	0.000	0.000	0.000
107	B	119	GLU	-1	-0.780	-0.866	25.033	-0.047	-0.047	0.000	0.000	0.000	0.000
108	B	120	SER	0	-0.022	-0.035	21.552	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	121	ILE	0	-0.014	-0.006	21.341	0.006	0.006	0.000	0.000	0.000	0.000
110	B	122	GLU	-1	-0.924	-0.949	22.330	0.018	0.018	0.000	0.000	0.000	0.000
111	B	123	HIS	0	-0.009	-0.017	17.710	0.022	0.022	0.000	0.000	0.000	0.000
112	B	124	LEU	0	-0.001	-0.010	16.160	0.005	0.005	0.000	0.000	0.000	0.000
113	B	125	ASP	-1	-0.857	-0.912	18.126	0.131	0.131	0.000	0.000	0.000	0.000
114	B	126	LYS	1	0.828	0.936	19.326	0.015	0.015	0.000	0.000	0.000	0.000
115	B	127	LYS	1	0.852	0.904	16.528	-0.247	-0.247	0.000	0.000	0.000	0.000
116	B	128	GLU	-1	-0.841	-0.886	17.095	0.026	0.026	0.000	0.000	0.000	0.000
117	B	129	ASN	0	0.023	-0.004	14.459	-0.027	-0.027	0.000	0.000	0.000	0.000
118	B	130	GLU	-1	-0.857	-0.905	13.483	0.288	0.288	0.000	0.000	0.000	0.000
119	B	131	ASP	-1	-0.833	-0.915	11.440	0.460	0.460	0.000	0.000	0.000	0.000
120	B	132	ILE	0	-0.027	-0.004	7.814	0.198	0.198	0.000	0.000	0.000	0.000
121	B	133	LEU	0	0.025	0.015	8.555	0.053	0.053	0.000	0.000	0.000	0.000
122	B	134	ASN	0	-0.057	-0.029	11.002	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	135	ASN	0	-0.073	-0.036	6.263	0.250	0.250	0.000	0.000	0.000	0.000
124	B	136	ASN	0	-0.055	-0.036	4.221	0.222	0.486	-0.001	-0.042	-0.220	0.000
125	B	137	ARG	1	0.903	0.964	6.361	-0.238	-0.238	0.000	0.000	0.000	0.000
126	B	138	ASN	0	0.032	0.006	8.477	-0.172	-0.172	0.000	0.000	0.000	0.000
127	B	139	ARG	1	0.765	0.863	11.841	0.298	0.298	0.000	0.000	0.000	0.000
128	B	140	ILE	0	-0.001	0.007	14.668	-0.017	-0.017	0.000	0.000	0.000	0.000
129	B	141	VAL	0	-0.005	0.005	17.478	0.004	0.004	0.000	0.000	0.000	0.000
130	B	142	LEU	0	0.009	0.007	19.931	0.006	0.006	0.000	0.000	0.000	0.000
131	B	143	ALA	0	0.083	0.029	23.675	-0.015	-0.015	0.000	0.000	0.000	0.000
132	B	144	ASP	-1	-0.847	-0.896	25.367	-0.079	-0.079	0.000	0.000	0.000	0.000
133	B	145	ASN	0	-0.040	-0.019	21.520	-0.011	-0.011	0.000	0.000	0.000	0.000
134	B	146	THR	0	-0.057	-0.038	21.650	-0.008	-0.008	0.000	0.000	0.000	0.000
135	B	147	VAL	0	-0.011	-0.015	16.507	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	148	ILE	0	-0.007	0.005	18.647	0.016	0.016	0.000	0.000	0.000	0.000
137	B	149	ASN	0	-0.005	-0.022	13.629	-0.028	-0.028	0.000	0.000	0.000	0.000
138	B	150	PHE	0	-0.010	-0.014	14.332	0.017	0.017	0.000	0.000	0.000	0.000
139	B	151	ASP	-1	-0.806	-0.883	13.148	0.176	0.176	0.000	0.000	0.000	0.000
140	B	152	ASN	0	-0.012	-0.014	12.724	0.042	0.042	0.000	0.000	0.000	0.000
141	B	153	ILE	0	0.070	0.037	13.553	-0.053	-0.053	0.000	0.000	0.000	0.000
142	B	154	SER	0	0.021	0.009	15.089	-0.034	-0.034	0.000	0.000	0.000	0.000
143	B	155	GLN	0	-0.003	-0.014	17.500	-0.028	-0.028	0.000	0.000	0.000	0.000
144	B	156	LEU	0	-0.011	0.015	15.510	-0.019	-0.019	0.000	0.000	0.000	0.000
145	B	157	LYS	1	0.832	0.883	17.760	-0.151	-0.151	0.000	0.000	0.000	0.000
146	B	158	GLU	-1	-0.866	-0.913	20.908	0.069	0.069	0.000	0.000	0.000	0.000
147	B	159	PHE	0	0.012	0.006	21.516	-0.011	-0.011	0.000	0.000	0.000	0.000
148	B	160	LEU	0	-0.013	0.004	20.563	-0.012	-0.012	0.000	0.000	0.000	0.000
149	B	161	ARG	1	0.924	0.950	23.052	-0.101	-0.101	0.000	0.000	0.000	0.000
150	B	162	ARG	1	0.871	0.927	23.866	-0.062	-0.062	0.000	0.000	0.000	0.000
151	B	163	SER	0	-0.019	-0.022	26.002	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	164	VAL	0	-0.027	-0.022	28.326	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	165	ASN	0	-0.042	-0.006	30.096	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	166	ILE	0	-0.003	0.018	32.824	0.000	0.000	0.000	0.000	0.000	0.000
155	B	167	VAL	0	-0.004	-0.006	35.816	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	168	ASP	-1	-0.826	-0.924	33.473	0.045	0.045	0.000	0.000	0.000	0.000
157	B	169	HIS	1	0.842	0.888	35.095	-0.024	-0.024	0.000	0.000	0.000	0.000
158	B	170	ASP	-1	-0.865	-0.907	33.701	0.053	0.053	0.000	0.000	0.000	0.000
159	B	171	ILE	0	-0.030	-0.022	34.875	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	172	PHE	0	-0.021	-0.002	38.048	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	173	SER	0	0.012	-0.021	39.992	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	174	SER	0	-0.030	-0.009	39.538	0.002	0.002	0.000	0.000	0.000	0.000
163	B	175	ASN	0	0.009	-0.029	41.531	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	176	GLY	0	-0.034	0.009	43.369	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	177	PHE	0	-0.022	-0.029	41.056	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	178	GLU	-1	-0.810	-0.887	44.593	0.019	0.019	0.000	0.000	0.000	0.000
167	B	179	GLY	0	-0.009	0.017	44.845	0.000	0.000	0.000	0.000	0.000	0.000
168	B	180	PHE	0	-0.017	-0.005	42.424	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	181	ASN	0	-0.003	0.000	45.211	0.003	0.003	0.000	0.000	0.000	0.000
170	B	182	PRO	0	0.006	0.014	44.830	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	183	THR	0	0.008	0.006	46.918	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	184	SER	0	-0.015	0.015	50.606	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	185	HIS	0	-0.055	-0.036	49.708	0.000	0.000	0.000	0.000	0.000	0.000
174	B	186	PHE	0	0.036	0.009	54.893	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	187	PRO	0	-0.007	0.016	54.009	0.000	0.000	0.000	0.000	0.000	0.000
176	B	188	SER	0	-0.002	0.000	56.105	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	189	ASN	0	0.024	0.020	59.712	0.000	0.000	0.000	0.000	0.000	0.000
178	B	190	PRO	0	0.038	-0.007	63.065	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	191	SER	0	-0.063	-0.035	65.866	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	192	SER	0	-0.018	0.006	61.895	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	193	ASP	-1	-0.853	-0.933	65.071	0.011	0.011	0.000	0.000	0.000	0.000
182	B	194	TYR	0	-0.004	-0.006	60.888	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	195	PHE	0	-0.041	0.006	62.424	0.000	0.000	0.000	0.000	0.000	0.000
184	B	196	ASN	0	0.026	-0.019	63.720	0.000	0.000	0.000	0.000	0.000	0.000
185	B	197	SER	0	-0.008	-0.004	61.325	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	198	THR	0	-0.068	-0.028	57.939	0.000	0.000	0.000	0.000	0.000	0.000
187	B	199	GLY	0	0.052	-0.008	58.315	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	200	VAL	0	-0.045	-0.011	55.086	0.001	0.001	0.000	0.000	0.000	0.000
189	B	201	ALA	0	-0.013	0.006	52.152	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	202	PHE	0	0.020	0.000	48.734	0.001	0.001	0.000	0.000	0.000	0.000
191	B	203	GLY	0	0.017	0.009	45.814	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	204	SER	0	0.011	-0.003	44.086	0.002	0.002	0.000	0.000	0.000	0.000
193	B	205	GLY	0	0.081	0.042	46.241	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	206	VAL	0	-0.050	-0.013	46.822	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	207	ASP	-1	-0.797	-0.895	49.976	0.014	0.014	0.000	0.000	0.000	0.000
196	B	208	LEU	0	0.002	-0.001	51.657	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	209	GLY	0	0.042	0.028	55.213	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	210	GLN	0	-0.108	-0.056	57.450	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	211	ARG	1	0.849	0.926	50.038	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	212	SER	0	-0.008	-0.039	56.029	0.001	0.001	0.000	0.000	0.000	0.000
201	B	213	LYS	1	0.830	0.872	52.699	-0.010	-0.010	0.000	0.000	0.000	0.000
202	B	214	GLN	0	-0.005	-0.009	52.432	0.001	0.001	0.000	0.000	0.000	0.000
203	B	215	ASP	-1	-0.837	-0.886	52.383	0.004	0.004	0.000	0.000	0.000	0.000
204	B	216	LEU	0	0.005	0.001	49.091	0.000	0.000	0.000	0.000	0.000	0.000
205	B	217	LEU	0	-0.015	0.002	47.887	0.000	0.000	0.000	0.000	0.000	0.000
206	B	218	ASN	0	-0.034	-0.011	47.918	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	219	ASP	-1	-0.776	-0.842	46.520	0.003	0.003	0.000	0.000	0.000	0.000
208	B	220	GLY	0	0.013	0.010	43.657	0.001	0.001	0.000	0.000	0.000	0.000
209	B	221	VAL	0	-0.028	-0.018	43.126	0.002	0.002	0.000	0.000	0.000	0.000
210	B	222	PRO	0	-0.009	-0.004	41.407	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	223	GLN	0	0.004	-0.017	44.182	0.000	0.000	0.000	0.000	0.000	0.000
212	B	224	TYR	0	0.048	0.012	41.243	0.000	0.000	0.000	0.000	0.000	0.000
213	B	225	ILE	0	-0.021	-0.005	42.555	0.001	0.001	0.000	0.000	0.000	0.000
214	B	226	ALA	0	0.027	0.018	47.174	0.000	0.000	0.000	0.000	0.000	0.000
215	B	227	ASP	-1	-0.758	-0.862	49.910	0.011	0.011	0.000	0.000	0.000	0.000
216	B	228	ARG	1	0.736	0.865	46.442	-0.027	-0.027	0.000	0.000	0.000	0.000
217	B	229	LEU	0	0.020	0.008	49.402	0.001	0.001	0.000	0.000	0.000	0.000
218	B	230	ASP	-1	-0.781	-0.884	53.364	0.011	0.011	0.000	0.000	0.000	0.000
219	B	231	GLY	0	-0.038	-0.019	56.561	0.001	0.001	0.000	0.000	0.000	0.000
220	B	232	TYR	0	-0.067	-0.053	55.607	0.001	0.001	0.000	0.000	0.000	0.000
221	B	233	TYR	0	-0.017	-0.025	52.562	0.000	0.000	0.000	0.000	0.000	0.000
222	B	234	MET	0	-0.061	-0.018	57.877	0.000	0.000	0.000	0.000	0.000	0.000
223	B	235	LEU	0	-0.011	0.018	60.299	0.000	0.000	0.000	0.000	0.000	0.000
224	B	236	ARG	1	0.891	0.923	60.924	-0.009	-0.009	0.000	0.000	0.000	0.000
225	B	237	GLY	0	0.029	0.031	63.164	0.000	0.000	0.000	0.000	0.000	0.000
226	B	238	LYS	1	0.842	0.883	64.271	-0.013	-0.013	0.000	0.000	0.000	0.000
227	B	239	GLU	-1	-0.869	-0.924	64.687	0.012	0.012	0.000	0.000	0.000	0.000
228	B	240	ALA	0	0.018	0.014	60.305	0.001	0.001	0.000	0.000	0.000	0.000
229	B	241	TYR	0	-0.005	-0.002	61.126	0.001	0.001	0.000	0.000	0.000	0.000
230	B	242	ASP	-1	-0.765	-0.865	62.795	0.016	0.016	0.000	0.000	0.000	0.000
231	B	243	LYS	1	0.854	0.964	59.098	-0.016	-0.016	0.000	0.000	0.000	0.000
232	B	244	VAL	0	-0.012	-0.009	57.174	0.001	0.001	0.000	0.000	0.000	0.000
233	B	245	ARG	1	0.814	0.904	59.262	-0.016	-0.016	0.000	0.000	0.000	0.000
234	B	246	THR	0	-0.096	-0.067	61.944	0.000	0.000	0.000	0.000	0.000	0.000
235	B	247	ALA	0	-0.010	-0.001	60.386	0.000	0.000	0.000	0.000	0.000	0.000
236	B	248	PRO	0	0.043	0.033	55.692	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	249	LEU	0	-0.011	-0.003	50.971	0.000	0.000	0.000	0.000	0.000	0.000
238	B	250	THR	0	-0.001	-0.006	48.006	0.000	0.000	0.000	0.000	0.000	0.000
239	B	251	LEU	0	-0.016	-0.004	45.912	0.000	0.000	0.000	0.000	0.000	0.000
240	B	252	SER	0	0.001	-0.042	42.176	0.002	0.002	0.000	0.000	0.000	0.000
241	B	253	ASP	-1	-0.820	-0.935	40.194	0.043	0.043	0.000	0.000	0.000	0.000
242	B	254	ASN	0	0.008	-0.002	35.949	0.000	0.000	0.000	0.000	0.000	0.000
243	B	255	GLU	-1	-0.771	-0.822	39.491	0.027	0.027	0.000	0.000	0.000	0.000
244	B	256	ALA	0	0.035	0.020	42.591	-0.003	-0.003	0.000	0.000	0.000	0.000
245	B	257	HIS	0	0.047	0.032	38.566	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	258	LEU	0	-0.042	-0.007	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	259	LEU	0	0.019	0.003	40.393	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	260	SER	0	0.008	-0.023	42.351	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	261	ASN	0	0.016	-0.003	37.843	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	262	ILE	0	0.021	0.035	40.659	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	263	TYR	0	-0.012	-0.029	42.248	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	264	ILE	0	0.016	0.018	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	265	ASP	-1	-0.795	-0.874	37.919	0.012	0.012	0.000	0.000	0.000	0.000
254	B	266	LYS	1	0.763	0.858	41.502	-0.007	-0.007	0.000	0.000	0.000	0.000
255	B	267	PHE	0	-0.039	-0.010	44.781	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	268	SER	0	0.028	-0.019	40.810	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	269	HIS	1	0.848	0.887	38.314	0.001	0.001	0.000	0.000	0.000	0.000
258	B	270	LYS	1	0.867	0.950	43.180	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	271	ILE	0	-0.019	-0.001	43.918	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	272	GLU	-1	-0.769	-0.840	39.178	-0.008	-0.008	0.000	0.000	0.000	0.000
261	B	273	GLY	0	0.020	0.014	42.818	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	274	LEU	0	0.014	0.000	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	275	PHE	0	-0.009	-0.012	40.868	0.000	0.000	0.000	0.000	0.000	0.000
264	B	276	ASN	0	0.022	-0.004	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	277	ASP	-1	-0.931	-0.961	44.383	-0.012	-0.012	0.000	0.000	0.000	0.000
266	B	278	ALA	0	-0.073	-0.037	47.309	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	279	ASN	0	-0.023	-0.007	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	280	ILE	0	0.026	0.031	43.041	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	281	GLY	0	-0.034	-0.014	42.304	0.000	0.000	0.000	0.000	0.000	0.000
270	B	282	LEU	0	-0.039	-0.025	37.379	0.000	0.000	0.000	0.000	0.000	0.000
271	B	283	ARG	1	0.853	0.904	37.010	0.022	0.022	0.000	0.000	0.000	0.000
272	B	284	PHE	0	-0.024	-0.016	37.879	0.002	0.002	0.000	0.000	0.000	0.000
273	B	285	SER	0	-0.026	-0.050	34.600	0.003	0.003	0.000	0.000	0.000	0.000
274	B	286	ASP	-1	-0.862	-0.945	33.247	-0.020	-0.020	0.000	0.000	0.000	0.000
275	B	287	LEU	0	-0.069	-0.010	33.724	0.002	0.002	0.000	0.000	0.000	0.000
276	B	288	PRO	0	-0.001	0.008	32.539	0.001	0.001	0.000	0.000	0.000	0.000
277	B	289	LEU	0	0.050	0.031	30.860	0.000	0.000	0.000	0.000	0.000	0.000
278	B	290	ARG	1	0.823	0.896	31.455	-0.040	-0.040	0.000	0.000	0.000	0.000
279	B	291	THR	0	0.044	-0.013	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	292	ARG	1	0.765	0.889	31.944	-0.009	-0.009	0.000	0.000	0.000	0.000
281	B	293	THR	0	0.020	-0.022	36.698	0.000	0.000	0.000	0.000	0.000	0.000
282	B	294	ALA	0	-0.008	0.006	39.356	0.000	0.000	0.000	0.000	0.000	0.000
283	B	295	LEU	0	-0.012	-0.011	41.848	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	296	VAL	0	-0.020	-0.007	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	297	SER	0	-0.047	-0.030	43.261	0.000	0.000	0.000	0.000	0.000	0.000
286	B	298	ILE	0	-0.016	-0.004	44.979	0.000	0.000	0.000	0.000	0.000	0.000
287	B	299	GLY	0	0.003	-0.010	47.319	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	300	TYR	0	-0.072	-0.054	46.319	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	301	GLN	0	0.084	0.050	48.734	0.000	0.000	0.000	0.000	0.000	0.000
290	B	302	LYS	1	0.834	0.905	51.308	-0.013	-0.013	0.000	0.000	0.000	0.000
291	B	303	GLY	0	0.004	0.014	52.344	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	304	PHE	0	0.023	0.001	49.315	0.000	0.000	0.000	0.000	0.000	0.000
293	B	305	LYS	1	0.916	0.982	50.216	0.002	0.002	0.000	0.000	0.000	0.000
294	B	306	LEU	0	0.106	0.047	47.008	0.000	0.000	0.000	0.000	0.000	0.000
295	B	307	SER	0	0.005	-0.002	51.593	0.000	0.000	0.000	0.000	0.000	0.000
296	B	308	ARG	1	0.883	0.944	53.874	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	309	THR	0	-0.065	-0.046	52.926	0.000	0.000	0.000	0.000	0.000	0.000
298	B	310	ALA	0	0.028	0.017	51.269	0.001	0.001	0.000	0.000	0.000	0.000
299	B	311	PRO	0	0.027	0.014	52.267	0.000	0.000	0.000	0.000	0.000	0.000
300	B	312	THR	0	-0.005	0.001	53.366	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	313	VAL	0	0.044	0.024	47.330	0.000	0.000	0.000	0.000	0.000	0.000
302	B	314	TRP	0	0.020	0.008	47.394	0.000	0.000	0.000	0.000	0.000	0.000
303	B	315	ASN	0	0.028	-0.006	49.172	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	316	LYS	1	0.811	0.919	47.717	-0.005	-0.005	0.000	0.000	0.000	0.000
305	B	317	VAL	0	-0.004	-0.001	43.832	0.000	0.000	0.000	0.000	0.000	0.000
306	B	318	ILE	0	-0.020	-0.011	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	319	ALA	0	-0.026	-0.018	47.117	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	320	LYS	1	0.895	0.953	41.679	0.010	0.010	0.000	0.000	0.000	0.000
309	B	321	ASP	-1	-0.754	-0.848	43.399	0.006	0.006	0.000	0.000	0.000	0.000
310	B	322	TRP	0	0.044	-0.005	39.665	0.002	0.002	0.000	0.000	0.000	0.000
311	B	323	ASN	0	0.071	0.032	42.835	0.003	0.003	0.000	0.000	0.000	0.000
312	B	324	GLY	0	0.001	-0.003	44.808	0.001	0.001	0.000	0.000	0.000	0.000
313	B	325	LEU	0	-0.026	-0.009	42.900	0.000	0.000	0.000	0.000	0.000	0.000
314	B	326	VAL	0	0.004	0.013	42.633	0.001	0.001	0.000	0.000	0.000	0.000
315	B	327	ASN	0	-0.070	-0.047	45.639	0.001	0.001	0.000	0.000	0.000	0.000
316	B	328	ALA	0	-0.034	-0.011	49.191	0.000	0.000	0.000	0.000	0.000	0.000
317	B	329	PHE	0	-0.005	-0.011	44.802	0.000	0.000	0.000	0.000	0.000	0.000
318	B	330	ASN	0	0.031	0.008	46.832	0.001	0.001	0.000	0.000	0.000	0.000
319	B	331	ASN	0	-0.034	-0.021	50.212	0.001	0.001	0.000	0.000	0.000	0.000
320	B	332	ILE	0	-0.056	-0.003	51.241	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	333	VAL	0	-0.017	-0.019	54.523	0.001	0.001	0.000	0.000	0.000	0.000
322	B	334	ASP	-1	-0.746	-0.874	54.127	0.014	0.014	0.000	0.000	0.000	0.000
323	B	335	GLY	0	0.010	0.016	57.455	0.000	0.000	0.000	0.000	0.000	0.000
324	B	336	MET	0	-0.039	-0.008	52.482	0.001	0.001	0.000	0.000	0.000	0.000
325	B	337	SER	0	0.027	0.004	51.766	0.000	0.000	0.000	0.000	0.000	0.000
326	B	338	ASP	-1	-0.878	-0.930	50.153	0.024	0.024	0.000	0.000	0.000	0.000
327	B	339	ARG	1	0.709	0.842	46.710	-0.020	-0.020	0.000	0.000	0.000	0.000
328	B	340	ARG	1	0.757	0.853	46.878	-0.017	-0.017	0.000	0.000	0.000	0.000
329	B	341	LYS	1	0.923	0.954	47.327	-0.019	-0.019	0.000	0.000	0.000	0.000
330	B	342	ARG	1	0.854	0.934	43.598	-0.029	-0.029	0.000	0.000	0.000	0.000
331	B	343	GLU	-1	-0.701	-0.815	42.602	0.020	0.020	0.000	0.000	0.000	0.000
332	B	344	GLY	0	0.047	0.011	42.702	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	345	ALA	0	-0.009	-0.010	41.333	0.000	0.000	0.000	0.000	0.000	0.000
334	B	346	LEU	0	-0.057	-0.018	37.600	0.002	0.002	0.000	0.000	0.000	0.000
335	B	347	VAL	0	-0.007	0.002	37.817	0.000	0.000	0.000	0.000	0.000	0.000
336	B	348	GLN	0	-0.013	-0.033	38.686	-0.002	-0.002	0.000	0.000	0.000	0.000
337	B	349	LYS	1	0.869	0.941	31.506	-0.047	-0.047	0.000	0.000	0.000	0.000
338	B	350	ASP	-1	-0.696	-0.823	34.017	0.027	0.027	0.000	0.000	0.000	0.000
339	B	351	ILE	0	-0.060	-0.015	34.667	-0.003	-0.003	0.000	0.000	0.000	0.000
340	B	352	ASP	-1	-0.850	-0.913	35.330	0.030	0.030	0.000	0.000	0.000	0.000
341	B	353	SER	0	-0.107	-0.077	30.501	0.002	0.002	0.000	0.000	0.000	0.000
342	B	354	GLY	0	0.012	0.016	30.542	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	355	LEU	0	-0.077	-0.023	29.002	-0.006	-0.006	0.000	0.000	0.000	0.000
344	B	356	LEU	0	-0.014	-0.019	32.533	-0.005	-0.005	0.000	0.000	0.000	0.000
345	B	357	LYS	1	0.827	0.905	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	358	LEU	0	0.039	0.020	36.750	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	359	GLU	-1	-0.994	-0.984	40.089	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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