FMO DATABASE

FMODB ID: R9ZR8

Calculation Name: 2R9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R9Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q61247

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	365
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6127514.530941
FMO2-HF: Nuclear repulsion	5983506.517374
FMO2-HF: Total energy	-144008.013567
FMO2-MP2: Total energy	-144430.901899

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(A:46:VAL)

Summations of interaction energy for fragment #1(A:46: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.
-5.539	-1.019	1.045	-2.451	-3.114	-0.013

Interaction energy analysis for fragmet #1(A:46:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	A	48	THR	0	-0.023	-0.030	2.816	-2.741	0.208	0.352	-1.656	-1.645	-0.006
4	A	49	ALA	0	0.013	0.007	5.402	0.438	0.438	0.000	0.000	0.000	0.000
5	A	50	GLU	-1	-0.871	-0.951	7.372	-0.597	-0.597	0.000	0.000	0.000	0.000
6	A	51	GLU	-1	-0.804	-0.876	7.116	-2.899	-2.899	0.000	0.000	0.000	0.000
7	A	52	THR	0	0.003	-0.010	5.598	0.341	0.341	0.000	0.000	0.000	0.000
8	A	53	ARG	1	0.829	0.923	8.490	0.703	0.703	0.000	0.000	0.000	0.000
9	A	54	ARG	1	0.822	0.899	11.655	0.670	0.670	0.000	0.000	0.000	0.000
10	A	55	LEU	0	0.027	0.013	9.194	0.106	0.106	0.000	0.000	0.000	0.000
11	A	56	ALA	0	0.015	0.014	12.432	0.115	0.115	0.000	0.000	0.000	0.000
12	A	57	GLN	0	0.030	0.005	14.184	0.087	0.087	0.000	0.000	0.000	0.000
13	A	58	ALA	0	-0.033	-0.003	15.250	0.049	0.049	0.000	0.000	0.000	0.000
14	A	59	MET	0	0.017	0.004	14.622	0.070	0.070	0.000	0.000	0.000	0.000
15	A	60	MET	0	0.033	0.039	17.456	0.053	0.053	0.000	0.000	0.000	0.000
16	A	61	ALA	0	-0.001	0.015	19.901	0.030	0.030	0.000	0.000	0.000	0.000
17	A	62	PHE	0	0.035	0.006	19.734	0.026	0.026	0.000	0.000	0.000	0.000
18	A	63	THR	0	-0.024	-0.029	20.373	0.034	0.034	0.000	0.000	0.000	0.000
19	A	64	THR	0	-0.032	-0.024	22.918	0.022	0.022	0.000	0.000	0.000	0.000
20	A	65	ASP	-1	-0.857	-0.908	25.460	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.025	-0.016	23.968	0.015	0.015	0.000	0.000	0.000	0.000
22	A	67	PHE	0	0.008	-0.007	26.611	0.014	0.014	0.000	0.000	0.000	0.000
23	A	68	SER	0	0.011	-0.001	28.253	0.011	0.011	0.000	0.000	0.000	0.000
24	A	69	LEU	0	-0.009	0.003	30.329	0.008	0.008	0.000	0.000	0.000	0.000
25	A	70	VAL	0	0.013	0.007	29.345	0.007	0.007	0.000	0.000	0.000	0.000
26	A	71	ALA	0	0.000	0.008	32.116	0.007	0.007	0.000	0.000	0.000	0.000
27	A	72	GLN	0	-0.063	-0.019	34.079	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	73	THR	0	-0.066	-0.044	34.997	0.001	0.001	0.000	0.000	0.000	0.000
29	A	74	SER	0	-0.070	-0.039	35.023	0.006	0.006	0.000	0.000	0.000	0.000
30	A	75	THR	0	0.015	-0.006	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	76	SER	0	-0.014	-0.004	36.024	0.002	0.002	0.000	0.000	0.000	0.000
32	A	77	SER	0	-0.009	-0.018	38.163	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	78	ASN	0	-0.023	-0.021	34.590	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	79	LEU	0	-0.014	0.009	31.646	0.000	0.000	0.000	0.000	0.000	0.000
35	A	80	VAL	0	-0.015	-0.017	27.193	0.001	0.001	0.000	0.000	0.000	0.000
36	A	81	LEU	0	0.027	0.020	25.600	0.002	0.002	0.000	0.000	0.000	0.000
37	A	82	SER	0	0.040	0.012	20.141	0.001	0.001	0.000	0.000	0.000	0.000
38	A	83	PRO	0	0.037	0.007	20.717	0.006	0.006	0.000	0.000	0.000	0.000
39	A	84	LEU	0	0.041	0.036	13.631	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	85	SER	0	-0.005	-0.023	17.000	0.013	0.013	0.000	0.000	0.000	0.000
41	A	86	VAL	0	-0.001	0.008	18.960	0.006	0.006	0.000	0.000	0.000	0.000
42	A	87	ALA	0	0.021	0.007	16.753	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	88	LEU	0	-0.001	0.005	13.381	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	89	ALA	0	0.018	0.026	16.115	0.013	0.013	0.000	0.000	0.000	0.000
45	A	90	LEU	0	-0.007	-0.014	19.516	0.002	0.002	0.000	0.000	0.000	0.000
46	A	91	SER	0	-0.055	-0.047	14.320	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	92	HIS	0	0.021	0.008	16.177	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	93	LEU	0	-0.011	-0.011	18.114	0.000	0.000	0.000	0.000	0.000	0.000
49	A	94	ALA	0	-0.021	-0.020	16.229	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	95	LEU	0	-0.007	-0.004	13.334	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	96	GLY	0	0.007	-0.002	16.357	0.014	0.014	0.000	0.000	0.000	0.000
52	A	97	ALA	0	-0.041	0.002	19.692	0.008	0.008	0.000	0.000	0.000	0.000
53	A	98	GLN	0	-0.013	-0.008	20.446	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	99	ASN	0	-0.032	-0.031	22.801	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	100	GLN	0	0.006	-0.013	23.819	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	101	THR	0	0.032	0.012	23.713	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	102	LEU	0	-0.005	0.015	17.206	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	103	HIS	0	-0.007	-0.005	20.337	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	104	SER	0	-0.071	-0.044	22.379	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	105	LEU	0	0.033	0.009	19.638	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	106	HIS	0	0.031	0.004	14.390	0.003	0.003	0.000	0.000	0.000	0.000
62	A	107	ARG	1	0.844	0.927	19.185	0.149	0.149	0.000	0.000	0.000	0.000
63	A	108	VAL	0	0.001	0.004	22.491	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	109	LEU	0	-0.037	-0.007	17.267	0.009	0.009	0.000	0.000	0.000	0.000
65	A	110	HIS	0	-0.014	-0.012	18.085	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	111	MET	0	-0.015	0.014	12.877	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	112	ASN	0	-0.021	-0.016	14.574	0.048	0.048	0.000	0.000	0.000	0.000
68	A	113	THR	0	0.048	0.000	14.783	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	114	GLY	0	-0.062	-0.017	14.583	0.038	0.038	0.000	0.000	0.000	0.000
70	A	115	SER	0	-0.025	-0.020	9.845	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	116	CYM	-1	-0.807	-0.801	8.671	-0.332	-0.332	0.000	0.000	0.000	0.000
72	A	117	LEU	0	0.032	0.011	9.746	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	118	PRO	0	0.037	0.006	11.443	0.021	0.021	0.000	0.000	0.000	0.000
74	A	119	HIS	0	-0.008	-0.096	5.933	0.345	0.345	0.000	0.000	0.000	0.000
75	A	120	LEU	0	-0.047	-0.017	6.508	0.103	0.103	0.000	0.000	0.000	0.000
76	A	121	LEU	0	-0.014	-0.014	7.988	0.172	0.172	0.000	0.000	0.000	0.000
77	A	122	SER	0	-0.055	-0.024	8.970	0.189	0.189	0.000	0.000	0.000	0.000
78	A	123	HIS	0	0.029	0.006	2.848	-2.741	-1.170	0.693	-0.795	-1.469	-0.007
79	A	124	PHE	0	0.037	0.012	6.484	0.206	0.206	0.000	0.000	0.000	0.000
80	A	125	TYR	0	0.014	0.000	8.133	0.083	0.083	0.000	0.000	0.000	0.000
81	A	126	GLN	0	-0.035	-0.022	8.390	0.341	0.341	0.000	0.000	0.000	0.000
82	A	127	ASN	0	-0.097	-0.061	5.824	0.239	0.239	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.016	0.010	8.824	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	129	GLY	0	-0.009	0.009	11.953	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	130	PRO	0	0.012	-0.003	13.897	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	131	GLY	0	-0.005	-0.002	17.333	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	132	THR	0	-0.013	-0.002	18.852	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	133	ILE	0	0.009	0.000	17.322	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	134	ARG	1	0.782	0.895	19.109	-0.175	-0.175	0.000	0.000	0.000	0.000
90	A	135	LEU	0	0.013	0.006	16.406	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.057	0.053	19.639	0.029	0.029	0.000	0.000	0.000	0.000
92	A	137	ALA	0	-0.003	-0.021	18.827	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	138	ARG	1	0.831	0.922	20.687	-0.138	-0.138	0.000	0.000	0.000	0.000
94	A	139	ILE	0	0.035	0.035	21.577	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	140	TYR	0	0.044	0.011	24.076	0.019	0.019	0.000	0.000	0.000	0.000
96	A	141	LEU	0	0.001	-0.008	25.790	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	142	GLN	0	-0.031	-0.027	29.638	0.006	0.006	0.000	0.000	0.000	0.000
98	A	143	LYS	1	0.859	0.916	32.862	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	144	GLY	0	-0.006	-0.003	34.528	0.004	0.004	0.000	0.000	0.000	0.000
100	A	145	PHE	0	0.015	0.024	30.705	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	146	PRO	0	-0.017	0.002	30.236	0.010	0.010	0.000	0.000	0.000	0.000
102	A	147	ILE	0	0.005	0.001	24.051	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	148	LYS	1	0.799	0.887	23.268	0.029	0.029	0.000	0.000	0.000	0.000
104	A	149	ASP	-1	-0.879	-0.948	22.707	0.085	0.085	0.000	0.000	0.000	0.000
105	A	150	ASP	-1	-0.837	-0.910	17.516	0.074	0.074	0.000	0.000	0.000	0.000
106	A	151	PHE	0	0.041	0.021	18.066	0.025	0.025	0.000	0.000	0.000	0.000
107	A	152	LEU	0	-0.039	-0.012	18.775	0.018	0.018	0.000	0.000	0.000	0.000
108	A	153	GLU	-1	-0.934	-0.967	17.044	0.243	0.243	0.000	0.000	0.000	0.000
109	A	154	GLN	0	-0.037	-0.044	13.264	0.118	0.118	0.000	0.000	0.000	0.000
110	A	155	SER	0	0.001	-0.015	13.993	0.028	0.028	0.000	0.000	0.000	0.000
111	A	156	GLU	-1	-0.839	-0.888	15.908	0.304	0.304	0.000	0.000	0.000	0.000
112	A	157	ARG	1	0.830	0.918	7.711	-0.418	-0.418	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.037	-0.007	8.906	0.166	0.166	0.000	0.000	0.000	0.000
114	A	159	PHE	0	0.012	-0.004	11.827	0.020	0.020	0.000	0.000	0.000	0.000
115	A	160	GLY	0	0.003	0.023	15.014	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	161	ALA	0	-0.038	-0.022	16.632	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	162	LYS	1	0.833	0.903	19.568	-0.246	-0.246	0.000	0.000	0.000	0.000
118	A	163	PRO	0	0.003	0.016	20.975	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	164	VAL	0	-0.020	-0.007	23.483	0.007	0.007	0.000	0.000	0.000	0.000
120	A	165	LYS	1	0.861	0.928	27.193	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	166	LEU	0	0.009	0.008	30.491	0.006	0.006	0.000	0.000	0.000	0.000
122	A	167	THR	0	-0.084	-0.081	33.362	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	168	GLY	0	-0.009	0.004	36.487	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	169	LYS	1	0.749	0.840	38.503	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	170	GLN	0	0.023	0.022	38.835	0.002	0.002	0.000	0.000	0.000	0.000
126	A	171	GLU	-1	-0.820	-0.901	38.803	0.041	0.041	0.000	0.000	0.000	0.000
127	A	172	GLU	-1	-0.782	-0.884	38.297	0.055	0.055	0.000	0.000	0.000	0.000
128	A	173	ASP	-1	-0.750	-0.844	34.959	0.063	0.063	0.000	0.000	0.000	0.000
129	A	174	LEU	0	0.016	0.011	34.191	0.005	0.005	0.000	0.000	0.000	0.000
130	A	175	ALA	0	-0.011	0.007	34.834	0.005	0.005	0.000	0.000	0.000	0.000
131	A	176	ASN	0	-0.074	-0.060	32.333	0.013	0.013	0.000	0.000	0.000	0.000
132	A	177	ILE	0	-0.029	-0.006	29.941	0.010	0.010	0.000	0.000	0.000	0.000
133	A	178	ASN	0	-0.030	-0.019	30.033	0.008	0.008	0.000	0.000	0.000	0.000
134	A	179	GLN	0	-0.034	-0.025	31.164	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	180	TRP	0	0.036	0.011	21.484	0.004	0.004	0.000	0.000	0.000	0.000
136	A	181	VAL	0	-0.013	-0.007	26.368	0.014	0.014	0.000	0.000	0.000	0.000
137	A	182	LYS	1	0.856	0.947	27.027	-0.084	-0.084	0.000	0.000	0.000	0.000
138	A	183	GLU	-1	-0.902	-0.939	26.612	0.165	0.165	0.000	0.000	0.000	0.000
139	A	184	ALA	0	-0.034	-0.014	22.419	0.017	0.017	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.041	-0.036	22.534	0.007	0.007	0.000	0.000	0.000	0.000
141	A	186	GLU	-1	-0.896	-0.946	22.630	0.245	0.245	0.000	0.000	0.000	0.000
142	A	187	GLY	0	-0.019	-0.006	26.568	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	188	LYS	1	0.752	0.865	26.957	-0.113	-0.113	0.000	0.000	0.000	0.000
144	A	189	ILE	0	-0.039	-0.016	26.133	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	190	GLU	-1	-0.888	-0.945	29.573	0.089	0.089	0.000	0.000	0.000	0.000
146	A	191	ASP	-1	-0.917	-0.981	32.700	0.068	0.068	0.000	0.000	0.000	0.000
147	A	192	PHE	0	0.015	0.014	28.205	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	193	LEU	0	0.026	0.027	32.081	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	194	SER	0	-0.017	0.009	34.758	0.003	0.003	0.000	0.000	0.000	0.000
150	A	195	GLU	-1	-0.940	-0.987	37.103	0.013	0.013	0.000	0.000	0.000	0.000
151	A	196	LEU	0	0.010	-0.008	34.485	0.002	0.002	0.000	0.000	0.000	0.000
152	A	197	PRO	0	0.051	0.034	37.213	0.001	0.001	0.000	0.000	0.000	0.000
153	A	198	ASP	-1	-0.836	-0.917	37.555	0.026	0.026	0.000	0.000	0.000	0.000
154	A	199	SER	0	-0.091	-0.043	39.037	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	200	THR	0	-0.015	-0.003	33.013	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	201	VAL	0	-0.058	-0.014	31.319	0.001	0.001	0.000	0.000	0.000	0.000
157	A	202	LEU	0	0.016	-0.005	25.332	0.006	0.006	0.000	0.000	0.000	0.000
158	A	203	LEU	0	0.038	0.028	28.939	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	204	LEU	0	-0.028	-0.012	21.934	0.010	0.010	0.000	0.000	0.000	0.000
160	A	205	LEU	0	0.025	0.014	25.298	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	206	ASN	0	-0.010	-0.002	20.567	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	207	ALA	0	0.033	0.027	23.468	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	208	ILE	0	-0.027	-0.001	19.169	0.021	0.021	0.000	0.000	0.000	0.000
164	A	209	HIS	0	0.052	0.016	23.100	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	210	PHE	0	-0.016	-0.007	20.328	0.019	0.019	0.000	0.000	0.000	0.000
166	A	211	HIS	0	-0.001	-0.019	23.540	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	212	GLY	0	0.019	0.025	22.943	0.017	0.017	0.000	0.000	0.000	0.000
168	A	213	PHE	0	-0.035	-0.016	23.208	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	214	TRP	0	-0.010	-0.021	23.711	0.004	0.004	0.000	0.000	0.000	0.000
170	A	215	ARG	1	0.816	0.888	22.854	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	216	THR	0	-0.002	-0.006	24.841	0.003	0.003	0.000	0.000	0.000	0.000
172	A	217	LYS	1	0.817	0.914	28.645	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	218	PHE	0	0.060	0.041	30.618	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	219	ASP	-1	-0.833	-0.914	33.998	0.056	0.056	0.000	0.000	0.000	0.000
175	A	220	PRO	0	0.023	0.022	36.337	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	221	SER	0	-0.049	-0.040	38.814	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	222	LEU	0	-0.081	-0.043	39.470	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	223	THR	0	-0.045	-0.039	38.121	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	224	GLN	0	-0.054	-0.017	40.748	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	225	LYS	1	0.779	0.870	42.839	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	226	ASP	-1	-0.844	-0.919	43.275	0.007	0.007	0.000	0.000	0.000	0.000
182	A	227	PHE	0	-0.024	-0.019	44.652	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	PHE	0	-0.023	-0.009	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	229	HIS	0	-0.016	-0.008	43.154	0.000	0.000	0.000	0.000	0.000	0.000
185	A	230	LEU	0	-0.014	-0.025	43.092	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	231	ASP	-1	-0.769	-0.888	44.146	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	232	GLU	-1	-0.894	-0.950	46.745	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	233	ARG	1	0.745	0.866	49.487	0.009	0.009	0.000	0.000	0.000	0.000
189	A	234	PHE	0	-0.004	-0.008	49.045	0.002	0.002	0.000	0.000	0.000	0.000
190	A	235	THR	0	0.015	0.020	46.970	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	236	VAL	0	-0.003	-0.008	43.387	0.001	0.001	0.000	0.000	0.000	0.000
192	A	237	SER	0	-0.009	0.011	45.031	0.000	0.000	0.000	0.000	0.000	0.000
193	A	238	VAL	0	-0.013	-0.012	40.100	0.002	0.002	0.000	0.000	0.000	0.000
194	A	239	ASP	-1	-0.800	-0.886	39.194	0.030	0.030	0.000	0.000	0.000	0.000
195	A	240	MET	0	-0.001	0.021	38.460	0.002	0.002	0.000	0.000	0.000	0.000
196	A	241	MET	0	0.023	0.026	32.020	0.005	0.005	0.000	0.000	0.000	0.000
197	A	242	HIS	0	-0.027	-0.025	37.596	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.032	0.008	35.875	0.005	0.005	0.000	0.000	0.000	0.000
199	A	244	VAL	0	0.001	0.003	37.846	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	245	SER	0	-0.017	-0.038	37.143	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	246	TYR	0	-0.005	0.002	29.019	0.000	0.000	0.000	0.000	0.000	0.000
202	A	247	PRO	0	-0.013	0.005	29.684	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	248	LEU	0	0.023	0.011	29.822	0.002	0.002	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.845	0.920	24.806	0.032	0.032	0.000	0.000	0.000	0.000
205	A	250	TRP	0	-0.003	-0.015	29.372	0.002	0.002	0.000	0.000	0.000	0.000
206	A	251	PHE	0	-0.041	-0.014	27.806	0.001	0.001	0.000	0.000	0.000	0.000
207	A	252	LEU	0	-0.007	-0.010	33.382	0.003	0.003	0.000	0.000	0.000	0.000
208	A	253	LEU	0	-0.008	0.008	30.743	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	254	GLU	-1	-0.906	-0.980	34.913	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	255	GLN	0	0.005	0.015	38.636	0.002	0.002	0.000	0.000	0.000	0.000
211	A	256	PRO	0	-0.039	-0.022	35.159	0.002	0.002	0.000	0.000	0.000	0.000
212	A	257	GLU	-1	-0.859	-0.896	37.970	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	258	ILE	0	0.002	-0.003	33.027	0.003	0.003	0.000	0.000	0.000	0.000
214	A	259	GLN	0	-0.022	-0.006	34.809	0.000	0.000	0.000	0.000	0.000	0.000
215	A	260	VAL	0	0.010	0.006	28.386	0.001	0.001	0.000	0.000	0.000	0.000
216	A	261	ALA	0	-0.030	-0.020	30.076	0.001	0.001	0.000	0.000	0.000	0.000
217	A	262	HIS	0	-0.053	-0.018	23.263	0.007	0.007	0.000	0.000	0.000	0.000
218	A	263	PHE	0	-0.007	-0.017	25.898	0.003	0.003	0.000	0.000	0.000	0.000
219	A	264	PRO	0	0.033	0.020	21.997	0.005	0.005	0.000	0.000	0.000	0.000
220	A	265	PHE	0	0.030	0.005	20.685	0.008	0.008	0.000	0.000	0.000	0.000
221	A	266	LYS	1	0.833	0.908	20.494	-0.124	-0.124	0.000	0.000	0.000	0.000
222	A	267	ASN	0	-0.016	-0.008	16.198	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	268	ASN	0	-0.021	-0.008	12.348	0.010	0.010	0.000	0.000	0.000	0.000
224	A	269	MET	0	0.057	0.040	15.472	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	270	SER	0	0.012	-0.013	18.080	0.011	0.011	0.000	0.000	0.000	0.000
226	A	271	PHE	0	-0.021	-0.001	21.385	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	272	VAL	0	-0.014	-0.011	23.226	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	273	VAL	0	-0.010	-0.005	26.041	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	274	VAL	0	0.031	0.008	28.487	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	275	MET	0	-0.036	-0.011	31.279	0.004	0.004	0.000	0.000	0.000	0.000
231	A	276	PRO	0	0.023	0.020	35.060	0.000	0.000	0.000	0.000	0.000	0.000
232	A	277	THR	0	-0.063	-0.050	37.834	0.004	0.004	0.000	0.000	0.000	0.000
233	A	278	TYR	0	-0.030	-0.008	39.460	0.003	0.003	0.000	0.000	0.000	0.000
234	A	279	PHE	0	0.025	-0.001	41.265	0.000	0.000	0.000	0.000	0.000	0.000
235	A	280	GLU	-1	-0.904	-0.948	41.866	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	281	TRP	0	-0.033	0.006	34.739	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	282	ASN	0	-0.058	-0.049	36.871	0.000	0.000	0.000	0.000	0.000	0.000
238	A	283	VAL	0	0.056	0.008	31.213	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	284	SER	0	0.035	0.013	32.502	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	285	GLU	-1	-0.840	-0.900	33.413	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	286	VAL	0	0.029	0.024	31.640	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	287	LEU	0	-0.026	-0.021	27.276	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	288	ALA	0	-0.054	-0.021	29.650	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	289	ASN	0	-0.054	-0.032	32.009	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	290	LEU	0	-0.032	0.001	27.509	0.004	0.004	0.000	0.000	0.000	0.000
246	A	291	THR	0	-0.009	-0.010	26.434	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	292	TRP	0	0.023	-0.008	16.966	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	293	ASP	-1	-0.850	-0.904	22.300	-0.132	-0.132	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.044	-0.034	24.054	0.017	0.017	0.000	0.000	0.000	0.000
250	A	295	LEU	0	0.029	0.002	21.713	0.016	0.016	0.000	0.000	0.000	0.000
251	A	296	TYR	0	-0.044	-0.009	13.899	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	297	HIS	0	-0.057	-0.031	15.892	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	298	PRO	0	0.073	0.051	20.786	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	299	SER	0	-0.019	-0.023	24.660	0.014	0.014	0.000	0.000	0.000	0.000
255	A	300	LEU	0	-0.047	-0.008	25.735	0.007	0.007	0.000	0.000	0.000	0.000
256	A	301	GLN	0	-0.001	-0.013	27.904	0.007	0.007	0.000	0.000	0.000	0.000
257	A	302	GLU	-1	-0.780	-0.846	25.827	0.003	0.003	0.000	0.000	0.000	0.000
258	A	303	ARG	1	0.960	0.969	30.187	0.017	0.017	0.000	0.000	0.000	0.000
259	A	304	PRO	0	-0.024	-0.005	33.941	0.001	0.001	0.000	0.000	0.000	0.000
260	A	305	THR	0	-0.054	-0.026	35.246	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	306	LYS	1	0.849	0.948	36.957	0.003	0.003	0.000	0.000	0.000	0.000
262	A	307	VAL	0	0.025	0.008	33.886	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	308	TRP	0	-0.022	-0.012	37.171	0.003	0.003	0.000	0.000	0.000	0.000
264	A	309	LEU	0	0.067	0.024	30.917	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	310	PRO	0	0.002	0.011	35.293	0.005	0.005	0.000	0.000	0.000	0.000
266	A	311	LYS	1	0.826	0.891	34.080	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	312	LEU	0	-0.024	-0.011	30.888	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	313	HIS	0	-0.009	-0.008	32.063	0.001	0.001	0.000	0.000	0.000	0.000
269	A	314	LEU	0	-0.021	0.002	30.493	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	315	GLN	0	0.062	0.027	30.708	0.012	0.012	0.000	0.000	0.000	0.000
271	A	316	GLN	0	0.000	0.011	30.590	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	317	GLN	0	-0.062	-0.044	29.980	0.000	0.000	0.000	0.000	0.000	0.000
273	A	318	LEU	0	-0.015	-0.009	29.816	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	319	ASP	-1	-0.722	-0.833	29.998	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	320	LEU	0	-0.004	-0.010	25.722	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	321	VAL	0	-0.003	0.017	29.602	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	322	ALA	0	0.018	0.017	31.360	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	323	THR	0	0.029	0.007	29.245	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	324	LEU	0	0.036	0.008	25.058	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	325	SER	0	-0.041	-0.035	28.669	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	326	GLN	0	-0.022	-0.001	31.781	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	327	LEU	0	-0.010	0.001	26.012	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	328	GLY	0	-0.002	0.011	28.267	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	329	LEU	0	-0.007	-0.013	24.058	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	330	GLN	0	0.057	0.020	28.151	0.005	0.005	0.000	0.000	0.000	0.000
286	A	331	GLU	-1	-0.808	-0.883	27.935	-0.108	-0.108	0.000	0.000	0.000	0.000
287	A	332	LEU	0	0.035	0.004	24.800	0.007	0.007	0.000	0.000	0.000	0.000
288	A	333	PHE	0	0.005	0.004	28.382	0.008	0.008	0.000	0.000	0.000	0.000
289	A	334	GLN	0	-0.095	-0.052	32.273	0.004	0.004	0.000	0.000	0.000	0.000
290	A	335	GLY	0	-0.022	-0.008	32.308	0.004	0.004	0.000	0.000	0.000	0.000
291	A	336	PRO	0	-0.040	0.015	26.998	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	337	ASP	-1	-0.787	-0.877	26.303	-0.079	-0.079	0.000	0.000	0.000	0.000
293	A	338	LEU	0	0.018	-0.005	23.417	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	339	ARG	1	0.813	0.890	24.919	0.087	0.087	0.000	0.000	0.000	0.000
295	A	340	GLY	0	-0.030	-0.001	21.279	0.003	0.003	0.000	0.000	0.000	0.000
296	A	341	ILE	0	0.002	0.020	21.791	0.017	0.017	0.000	0.000	0.000	0.000
297	A	342	SER	0	-0.025	-0.049	23.453	0.013	0.013	0.000	0.000	0.000	0.000
298	A	343	GLU	-1	-0.834	-0.891	27.055	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	344	GLN	0	0.002	-0.003	29.132	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	345	ASN	0	-0.011	-0.027	31.551	0.004	0.004	0.000	0.000	0.000	0.000
301	A	346	LEU	0	-0.027	0.005	26.777	0.001	0.001	0.000	0.000	0.000	0.000
302	A	347	VAL	0	0.020	0.014	30.355	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	348	VAL	0	-0.029	-0.008	26.662	0.008	0.008	0.000	0.000	0.000	0.000
304	A	349	SER	0	-0.005	-0.018	29.710	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	350	SER	0	-0.034	-0.043	30.649	0.002	0.002	0.000	0.000	0.000	0.000
306	A	351	VAL	0	-0.027	-0.020	25.524	0.001	0.001	0.000	0.000	0.000	0.000
307	A	352	GLN	0	0.028	0.033	28.171	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	353	HIS	0	0.024	0.005	23.391	0.003	0.003	0.000	0.000	0.000	0.000
309	A	354	GLN	0	0.019	0.009	26.335	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	355	SER	0	-0.022	-0.008	25.203	0.009	0.009	0.000	0.000	0.000	0.000
311	A	356	THR	0	0.002	-0.021	26.348	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	357	MET	0	-0.044	0.000	25.724	0.005	0.005	0.000	0.000	0.000	0.000
313	A	358	GLU	-1	-0.808	-0.893	27.487	0.076	0.076	0.000	0.000	0.000	0.000
314	A	359	LEU	0	-0.031	-0.007	27.218	0.006	0.006	0.000	0.000	0.000	0.000
315	A	360	SER	0	0.038	0.003	30.152	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	361	GLU	-1	-0.694	-0.838	30.945	0.052	0.052	0.000	0.000	0.000	0.000
317	A	362	ALA	0	-0.023	0.003	29.075	0.000	0.000	0.000	0.000	0.000	0.000
318	A	363	GLY	0	0.068	0.016	27.114	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	364	VAL	0	-0.060	-0.020	24.357	0.003	0.003	0.000	0.000	0.000	0.000
320	A	365	GLU	-1	-0.847	-0.922	25.226	0.078	0.078	0.000	0.000	0.000	0.000
321	A	366	ALA	0	0.005	-0.004	29.308	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	367	ALA	0	-0.006	0.005	31.435	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	377	MET	0	0.030	0.017	44.146	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	378	SER	0	-0.042	-0.034	45.355	0.002	0.002	0.000	0.000	0.000	0.000
325	A	379	LEU	0	0.004	0.018	39.248	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	380	SER	0	0.029	0.005	39.352	0.001	0.001	0.000	0.000	0.000	0.000
327	A	381	SER	0	-0.023	-0.018	40.499	0.003	0.003	0.000	0.000	0.000	0.000
328	A	382	PHE	0	0.024	0.024	33.290	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	383	THR	0	0.039	0.001	38.077	0.004	0.004	0.000	0.000	0.000	0.000
330	A	384	VAL	0	-0.005	0.001	33.966	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	385	ASN	0	0.018	-0.011	37.350	0.001	0.001	0.000	0.000	0.000	0.000
332	A	386	ARG	1	0.935	0.989	39.350	0.019	0.019	0.000	0.000	0.000	0.000
333	A	387	PRO	0	-0.005	0.002	38.316	0.001	0.001	0.000	0.000	0.000	0.000
334	A	388	PHE	0	-0.057	-0.021	31.430	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	389	LEU	0	0.028	0.020	28.607	0.002	0.002	0.000	0.000	0.000	0.000
336	A	390	PHE	0	-0.020	-0.019	26.291	0.003	0.003	0.000	0.000	0.000	0.000
337	A	391	PHE	0	0.055	0.020	22.097	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	392	ILE	0	-0.028	-0.008	20.269	0.010	0.010	0.000	0.000	0.000	0.000
339	A	393	MET	0	0.001	0.023	17.631	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.709	-0.846	12.051	-0.066	-0.066	0.000	0.000	0.000	0.000
341	A	395	ASP	-1	-0.838	-0.904	15.187	-0.073	-0.073	0.000	0.000	0.000	0.000
342	A	396	THR	0	-0.062	-0.045	9.372	0.005	0.005	0.000	0.000	0.000	0.000
343	A	397	ILE	0	-0.105	-0.061	8.281	-0.081	-0.081	0.000	0.000	0.000	0.000
344	A	398	GLY	0	0.037	0.013	11.725	-0.045	-0.045	0.000	0.000	0.000	0.000
345	A	399	VAL	0	-0.020	-0.012	11.845	-0.022	-0.022	0.000	0.000	0.000	0.000
346	A	400	PRO	0	0.007	0.000	14.802	0.045	0.045	0.000	0.000	0.000	0.000
347	A	401	LEU	0	-0.009	-0.014	14.715	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	402	PHE	0	-0.003	-0.012	18.341	0.011	0.011	0.000	0.000	0.000	0.000
349	A	403	VAL	0	-0.009	0.005	22.188	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	404	GLY	0	0.035	0.015	25.282	0.009	0.009	0.000	0.000	0.000	0.000
351	A	405	SER	0	0.003	0.001	29.010	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	406	VAL	0	-0.038	-0.013	32.567	0.005	0.005	0.000	0.000	0.000	0.000
353	A	407	ARG	1	0.929	0.957	35.201	0.023	0.023	0.000	0.000	0.000	0.000
354	A	408	ASN	0	0.071	0.028	38.642	0.002	0.002	0.000	0.000	0.000	0.000
355	A	409	PRO	0	0.007	0.017	37.109	0.002	0.002	0.000	0.000	0.000	0.000
356	A	410	ASN	0	-0.050	-0.020	38.202	0.005	0.005	0.000	0.000	0.000	0.000
357	A	411	PRO	0	0.003	-0.010	38.926	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	412	SER	0	-0.006	0.005	42.048	0.000	0.000	0.000	0.000	0.000	0.000
359	A	413	ALA	0	-0.045	-0.005	44.814	0.001	0.001	0.000	0.000	0.000	0.000
360	A	414	LEU	0	-0.013	-0.011	46.797	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	415	PRO	0	-0.009	-0.004	47.488	0.000	0.000	0.000	0.000	0.000	0.000
362	A	416	GLN	0	-0.035	-0.019	49.607	0.000	0.000	0.000	0.000	0.000	0.000
363	A	417	LEU	0	-0.015	0.001	51.636	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	418	GLN	0	-0.019	0.004	49.206	0.002	0.002	0.000	0.000	0.000	0.000
365	A	419	GLU	-1	-0.956	-0.981	53.961	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:VAL)