FMO DATABASE

FMODB ID: KGVV3

Calculation Name: 2RGY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RGY

Chain ID: A

ChEMBL ID:

UniProt ID: B2JNW3

Base Structure: X-ray

Registration Date: 2023-09-23

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3657988.599381
FMO2-HF: Nuclear repulsion	3551893.087113
FMO2-HF: Total energy	-106095.512268
FMO2-MP2: Total energy	-106404.282891

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:85:LEU)

Summations of interaction energy for fragment #1(A:85:LEU)

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.
-31.492	-24.71	20.071	-11.204	-15.65	-0.089

Interaction energy analysis for fragmet #1(A:85:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.043

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	87	ILE	0	-0.034	-0.031	2.340	-1.858	1.437	2.301	-1.801	-3.794	0.002
4	A	88	ILE	0	0.002	0.016	3.846	-1.987	-1.386	0.007	-0.220	-0.388	-0.001
5	A	89	GLY	0	0.045	0.016	6.330	0.371	0.371	0.000	0.000	0.000	0.000
6	A	90	LEU	0	-0.031	-0.022	7.593	0.075	0.075	0.000	0.000	0.000	0.000
7	A	91	PHE	0	0.028	0.019	11.368	0.059	0.059	0.000	0.000	0.000	0.000
8	A	92	VAL	0	0.038	0.012	14.268	0.012	0.012	0.000	0.000	0.000	0.000
9	A	93	PRO	0	0.026	0.037	17.788	0.005	0.005	0.000	0.000	0.000	0.000
10	A	94	THR	0	0.007	-0.002	20.747	0.023	0.023	0.000	0.000	0.000	0.000
11	A	95	PHE	0	0.019	0.003	15.426	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	96	PHE	0	-0.064	-0.023	21.020	0.011	0.011	0.000	0.000	0.000	0.000
13	A	97	GLY	0	0.079	0.043	24.812	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	98	SER	0	-0.070	-0.083	24.780	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	99	TYR	0	0.046	0.035	23.541	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	100	TYR	0	0.091	0.026	20.522	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	101	GLY	0	0.000	0.006	20.166	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	102	THR	0	-0.057	-0.046	20.806	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	103	ILE	0	0.021	0.020	17.242	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	104	LEU	0	0.001	0.007	15.334	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	105	LYS	1	0.943	0.973	16.157	0.116	0.116	0.000	0.000	0.000	0.000
22	A	106	GLN	0	0.001	-0.011	18.043	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	107	THR	0	0.004	-0.007	12.062	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	108	ASP	-1	-0.804	-0.867	13.091	-0.308	-0.308	0.000	0.000	0.000	0.000
25	A	109	LEU	0	-0.044	-0.008	14.110	0.020	0.020	0.000	0.000	0.000	0.000
26	A	110	GLU	-1	-0.785	-0.877	14.998	-0.189	-0.189	0.000	0.000	0.000	0.000
27	A	111	LEU	0	0.004	-0.002	8.522	0.012	0.012	0.000	0.000	0.000	0.000
28	A	112	ARG	1	0.816	0.865	11.866	0.239	0.239	0.000	0.000	0.000	0.000
29	A	113	ALA	0	-0.032	-0.001	13.736	0.071	0.071	0.000	0.000	0.000	0.000
30	A	114	VAL	0	-0.064	-0.020	10.443	0.063	0.063	0.000	0.000	0.000	0.000
31	A	115	HIS	0	-0.067	-0.032	10.663	0.079	0.079	0.000	0.000	0.000	0.000
32	A	116	ARG	1	0.831	0.926	6.003	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	117	HIS	0	0.015	0.000	6.343	0.151	0.151	0.000	0.000	0.000	0.000
34	A	118	VAL	0	0.009	0.013	7.268	-0.342	-0.342	0.000	0.000	0.000	0.000
35	A	119	VAL	0	-0.027	-0.007	5.221	0.201	0.201	0.000	0.000	0.000	0.000
36	A	120	VAL	0	-0.013	-0.009	8.182	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	121	ALA	0	-0.014	-0.004	11.488	0.055	0.055	0.000	0.000	0.000	0.000
38	A	122	THR	0	-0.014	-0.037	13.380	0.004	0.004	0.000	0.000	0.000	0.000
39	A	123	GLY	0	0.031	0.027	17.118	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	124	CYS	0	-0.068	-0.041	17.922	0.023	0.023	0.000	0.000	0.000	0.000
41	A	125	GLY	0	0.022	0.012	20.179	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	126	GLU	-1	-0.973	-0.991	22.824	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	127	SER	0	-0.039	-0.039	22.585	0.013	0.013	0.000	0.000	0.000	0.000
44	A	128	THR	0	0.017	0.007	25.472	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	129	PRO	0	0.057	0.016	24.315	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	130	ARG	1	0.763	0.863	22.769	0.217	0.217	0.000	0.000	0.000	0.000
47	A	131	GLU	-1	-0.758	-0.862	21.703	-0.288	-0.288	0.000	0.000	0.000	0.000
48	A	132	GLN	0	-0.022	-0.010	20.339	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	133	ALA	0	0.010	0.006	18.293	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	134	LEU	0	-0.021	-0.007	16.955	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	135	GLU	-1	-0.909	-0.937	16.152	-0.289	-0.289	0.000	0.000	0.000	0.000
52	A	136	ALA	0	-0.009	0.009	14.349	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	137	VAL	0	0.020	0.001	12.259	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	138	ARG	1	0.805	0.867	11.491	0.212	0.212	0.000	0.000	0.000	0.000
55	A	139	PHE	0	-0.047	-0.013	10.101	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	140	LEU	0	-0.036	-0.017	7.951	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	141	ILE	0	-0.002	-0.002	6.628	-0.401	-0.401	0.000	0.000	0.000	0.000
58	A	142	GLY	0	-0.026	-0.004	7.317	-0.263	-0.263	0.000	0.000	0.000	0.000
59	A	143	ARG	1	0.863	0.929	2.514	-2.471	-1.512	2.056	-0.765	-2.250	0.006
60	A	144	ASP	-1	-0.922	-0.954	2.948	-3.837	-2.235	0.357	-0.717	-1.242	-0.007
61	A	145	CYS	0	-0.051	-0.018	2.217	-5.401	-3.266	3.012	-2.157	-2.990	-0.015
62	A	146	ASP	-1	-0.736	-0.836	1.846	-15.739	-17.872	12.339	-5.472	-4.735	-0.074
63	A	147	GLY	0	0.066	0.004	4.525	1.052	1.157	-0.001	-0.028	-0.077	0.000
64	A	148	VAL	0	-0.066	-0.021	7.133	-0.228	-0.228	0.000	0.000	0.000	0.000
65	A	149	VAL	0	0.025	0.013	9.639	0.153	0.153	0.000	0.000	0.000	0.000
66	A	150	VAL	0	0.004	0.000	12.804	0.003	0.003	0.000	0.000	0.000	0.000
67	A	151	ILE	0	-0.010	0.008	15.499	0.038	0.038	0.000	0.000	0.000	0.000
68	A	152	SER	0	0.020	-0.039	19.013	0.000	0.000	0.000	0.000	0.000	0.000
69	A	153	HIS	0	-0.023	-0.005	21.396	0.002	0.002	0.000	0.000	0.000	0.000
70	A	154	ASP	-1	-0.849	-0.887	23.071	-0.225	-0.225	0.000	0.000	0.000	0.000
71	A	155	LEU	0	0.002	0.002	18.144	0.009	0.009	0.000	0.000	0.000	0.000
72	A	156	HIS	0	-0.020	-0.011	22.840	0.028	0.028	0.000	0.000	0.000	0.000
73	A	157	ASP	-1	-0.803	-0.900	23.625	-0.261	-0.261	0.000	0.000	0.000	0.000
74	A	158	GLU	-1	-0.842	-0.914	23.574	-0.227	-0.227	0.000	0.000	0.000	0.000
75	A	159	ASP	-1	-0.753	-0.856	20.472	-0.294	-0.294	0.000	0.000	0.000	0.000
76	A	160	LEU	0	-0.022	-0.003	19.027	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	161	ASP	-1	-0.882	-0.940	18.879	-0.352	-0.352	0.000	0.000	0.000	0.000
78	A	162	GLU	-1	-0.925	-0.937	18.585	-0.358	-0.358	0.000	0.000	0.000	0.000
79	A	163	LEU	0	0.004	-0.016	14.562	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	164	HIS	0	0.053	0.017	14.619	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	165	ARG	1	0.763	0.863	15.986	0.341	0.341	0.000	0.000	0.000	0.000
82	A	166	MET	0	-0.097	-0.037	13.421	0.017	0.017	0.000	0.000	0.000	0.000
83	A	167	HIS	0	-0.021	-0.025	6.808	0.282	0.282	0.000	0.000	0.000	0.000
84	A	168	PRO	0	0.015	0.007	12.183	0.028	0.028	0.000	0.000	0.000	0.000
85	A	169	LYS	1	0.800	0.912	7.517	1.195	1.195	0.000	0.000	0.000	0.000
86	A	170	MET	0	0.013	0.017	10.796	-0.197	-0.197	0.000	0.000	0.000	0.000
87	A	171	VAL	0	-0.022	-0.010	13.304	0.083	0.083	0.000	0.000	0.000	0.000
88	A	172	PHE	0	0.009	0.008	15.683	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	173	LEU	0	0.002	-0.008	17.430	0.036	0.036	0.000	0.000	0.000	0.000
90	A	174	ASN	0	-0.050	-0.038	20.477	0.017	0.017	0.000	0.000	0.000	0.000
91	A	175	ARG	1	0.824	0.886	21.704	0.294	0.294	0.000	0.000	0.000	0.000
92	A	176	ALA	0	0.052	0.045	23.790	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	177	PHE	0	0.042	-0.007	19.769	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	178	ASP	-1	-0.903	-0.952	23.969	-0.217	-0.217	0.000	0.000	0.000	0.000
95	A	179	ALA	0	-0.019	0.009	23.262	0.012	0.012	0.000	0.000	0.000	0.000
96	A	180	LEU	0	-0.055	-0.034	18.311	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	181	PRO	0	0.040	0.025	21.966	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	182	ASP	-1	-0.847	-0.911	19.873	-0.310	-0.310	0.000	0.000	0.000	0.000
99	A	183	ALA	0	0.012	0.012	17.884	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	184	SER	0	-0.062	-0.031	19.200	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	185	PHE	0	0.011	-0.013	18.996	0.020	0.020	0.000	0.000	0.000	0.000
102	A	186	CYS	0	-0.023	-0.002	22.744	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	187	PRO	0	0.021	0.020	25.739	0.010	0.010	0.000	0.000	0.000	0.000
104	A	188	ASP	-1	-0.796	-0.904	28.881	-0.129	-0.129	0.000	0.000	0.000	0.000
105	A	189	HIS	0	0.058	0.016	27.923	0.022	0.022	0.000	0.000	0.000	0.000
106	A	190	ARG	1	0.878	0.947	33.040	0.114	0.114	0.000	0.000	0.000	0.000
107	A	191	ARG	1	0.886	0.922	36.223	0.098	0.098	0.000	0.000	0.000	0.000
108	A	192	GLY	0	0.043	0.011	35.186	0.006	0.006	0.000	0.000	0.000	0.000
109	A	193	GLY	0	0.039	0.008	36.217	0.005	0.005	0.000	0.000	0.000	0.000
110	A	194	GLU	-1	-0.843	-0.887	38.177	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	195	LEU	0	-0.007	-0.008	37.914	0.007	0.007	0.000	0.000	0.000	0.000
112	A	196	ALA	0	0.038	0.036	39.305	0.005	0.005	0.000	0.000	0.000	0.000
113	A	197	ALA	0	-0.018	-0.003	41.242	0.005	0.005	0.000	0.000	0.000	0.000
114	A	198	ALA	0	0.013	0.007	44.157	0.004	0.004	0.000	0.000	0.000	0.000
115	A	199	THR	0	0.011	0.000	42.997	0.005	0.005	0.000	0.000	0.000	0.000
116	A	200	LEU	0	-0.012	0.001	44.231	0.005	0.005	0.000	0.000	0.000	0.000
117	A	201	ILE	0	-0.019	-0.015	47.394	0.005	0.005	0.000	0.000	0.000	0.000
118	A	202	GLU	-1	-0.923	-0.950	48.052	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	203	HIS	0	-0.072	-0.044	47.639	0.005	0.005	0.000	0.000	0.000	0.000
120	A	204	GLY	0	-0.028	-0.017	51.421	0.002	0.002	0.000	0.000	0.000	0.000
121	A	205	HIS	1	0.821	0.900	50.174	0.057	0.057	0.000	0.000	0.000	0.000
122	A	206	ARG	1	0.866	0.928	51.437	0.052	0.052	0.000	0.000	0.000	0.000
123	A	207	LYS	1	0.882	0.934	52.637	0.053	0.053	0.000	0.000	0.000	0.000
124	A	208	LEU	0	0.014	0.017	46.939	0.001	0.001	0.000	0.000	0.000	0.000
125	A	209	ALA	0	0.061	0.033	46.161	0.001	0.001	0.000	0.000	0.000	0.000
126	A	210	VAL	0	-0.020	-0.012	40.137	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	211	ILE	0	0.014	0.014	37.814	0.002	0.002	0.000	0.000	0.000	0.000
128	A	212	SER	0	-0.025	-0.025	36.448	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	213	GLY	0	0.027	0.021	32.445	0.001	0.001	0.000	0.000	0.000	0.000
130	A	214	PRO	0	0.059	0.030	30.292	0.008	0.008	0.000	0.000	0.000	0.000
131	A	215	PHE	0	-0.041	-0.042	32.825	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	216	THR	0	-0.009	-0.005	29.887	0.003	0.003	0.000	0.000	0.000	0.000
133	A	217	ALA	0	-0.012	0.018	28.769	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	218	SER	0	0.068	0.027	28.334	0.006	0.006	0.000	0.000	0.000	0.000
135	A	219	ASP	-1	-0.771	-0.883	27.879	-0.181	-0.181	0.000	0.000	0.000	0.000
136	A	220	ASN	0	-0.043	-0.026	29.967	0.014	0.014	0.000	0.000	0.000	0.000
137	A	221	VAL	0	0.010	0.008	32.682	0.011	0.011	0.000	0.000	0.000	0.000
138	A	222	GLU	-1	-0.907	-0.959	30.908	-0.161	-0.161	0.000	0.000	0.000	0.000
139	A	223	ARG	1	0.808	0.907	29.672	0.163	0.163	0.000	0.000	0.000	0.000
140	A	224	LEU	0	-0.012	-0.013	35.635	0.010	0.010	0.000	0.000	0.000	0.000
141	A	225	ASP	-1	-0.826	-0.899	38.007	-0.105	-0.105	0.000	0.000	0.000	0.000
142	A	226	GLY	0	0.020	0.010	38.479	0.006	0.006	0.000	0.000	0.000	0.000
143	A	227	PHE	0	-0.037	-0.011	39.896	0.007	0.007	0.000	0.000	0.000	0.000
144	A	228	PHE	0	0.026	-0.021	41.735	0.006	0.006	0.000	0.000	0.000	0.000
145	A	229	ASP	-1	-0.851	-0.888	41.863	-0.090	-0.090	0.000	0.000	0.000	0.000
146	A	230	GLU	-1	-0.839	-0.914	44.303	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	231	LEU	0	-0.012	0.002	45.714	0.005	0.005	0.000	0.000	0.000	0.000
148	A	232	ALA	0	0.028	0.025	47.769	0.004	0.004	0.000	0.000	0.000	0.000
149	A	233	ARG	1	0.769	0.858	43.351	0.084	0.084	0.000	0.000	0.000	0.000
150	A	234	HIS	1	0.797	0.901	49.305	0.067	0.067	0.000	0.000	0.000	0.000
151	A	235	GLY	0	0.025	0.018	52.585	0.002	0.002	0.000	0.000	0.000	0.000
152	A	236	ILE	0	-0.075	-0.039	50.220	0.003	0.003	0.000	0.000	0.000	0.000
153	A	237	ALA	0	0.028	0.026	50.190	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	238	ARG	1	0.871	0.919	40.090	0.098	0.098	0.000	0.000	0.000	0.000
155	A	239	ASP	-1	-0.868	-0.939	47.231	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	240	SER	0	-0.120	-0.067	49.420	0.002	0.002	0.000	0.000	0.000	0.000
157	A	241	VAL	0	-0.035	-0.019	46.361	0.002	0.002	0.000	0.000	0.000	0.000
158	A	242	PRO	0	-0.016	0.001	47.256	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	243	LEU	0	0.016	-0.005	39.966	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	244	ILE	0	-0.071	-0.023	40.884	0.001	0.001	0.000	0.000	0.000	0.000
161	A	245	GLU	-1	-0.828	-0.905	35.890	-0.119	-0.119	0.000	0.000	0.000	0.000
162	A	246	SER	0	-0.044	-0.035	35.916	0.003	0.003	0.000	0.000	0.000	0.000
163	A	247	ASP	-1	-0.777	-0.871	30.994	-0.128	-0.128	0.000	0.000	0.000	0.000
164	A	248	PHE	0	-0.019	-0.024	28.968	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	249	SER	0	0.006	-0.011	30.749	0.001	0.001	0.000	0.000	0.000	0.000
166	A	250	PRO	0	0.016	-0.008	30.964	0.005	0.005	0.000	0.000	0.000	0.000
167	A	251	GLU	-1	-0.867	-0.926	32.429	-0.099	-0.099	0.000	0.000	0.000	0.000
168	A	252	GLY	0	0.065	0.041	34.664	0.005	0.005	0.000	0.000	0.000	0.000
169	A	253	GLY	0	0.038	0.013	35.733	0.003	0.003	0.000	0.000	0.000	0.000
170	A	254	TYR	0	-0.059	-0.039	37.496	0.006	0.006	0.000	0.000	0.000	0.000
171	A	255	ALA	0	0.019	0.011	39.254	0.004	0.004	0.000	0.000	0.000	0.000
172	A	256	ALA	0	0.021	0.012	39.470	0.004	0.004	0.000	0.000	0.000	0.000
173	A	257	THR	0	0.010	-0.018	41.302	0.003	0.003	0.000	0.000	0.000	0.000
174	A	258	CYS	0	-0.134	-0.055	43.533	0.004	0.004	0.000	0.000	0.000	0.000
175	A	259	GLN	0	0.064	0.030	42.620	0.002	0.002	0.000	0.000	0.000	0.000
176	A	260	LEU	0	0.008	0.018	44.965	0.003	0.003	0.000	0.000	0.000	0.000
177	A	261	LEU	0	0.014	0.023	47.015	0.003	0.003	0.000	0.000	0.000	0.000
178	A	262	GLU	-1	-0.899	-0.954	47.832	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	263	SER	0	-0.040	-0.036	49.296	0.002	0.002	0.000	0.000	0.000	0.000
180	A	264	LYS	1	0.776	0.880	51.288	0.051	0.051	0.000	0.000	0.000	0.000
181	A	265	ALA	0	0.032	0.032	50.620	0.002	0.002	0.000	0.000	0.000	0.000
182	A	266	PRO	0	-0.029	-0.011	51.995	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	267	PHE	0	-0.033	-0.024	47.637	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	268	THR	0	0.046	0.026	51.547	0.001	0.001	0.000	0.000	0.000	0.000
185	A	269	GLY	0	-0.030	-0.009	48.083	0.001	0.001	0.000	0.000	0.000	0.000
186	A	270	LEU	0	0.003	-0.002	42.595	0.000	0.000	0.000	0.000	0.000	0.000
187	A	271	PHE	0	-0.006	0.003	37.000	0.000	0.000	0.000	0.000	0.000	0.000
188	A	272	CYS	0	-0.037	-0.001	37.627	0.001	0.001	0.000	0.000	0.000	0.000
189	A	273	ALA	0	0.038	0.014	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	274	ASN	0	0.071	0.028	29.841	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	275	ASP	-1	-0.734	-0.860	32.881	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	276	THR	0	-0.056	-0.019	30.819	0.005	0.005	0.000	0.000	0.000	0.000
193	A	277	MET	0	-0.025	0.019	33.200	0.007	0.007	0.000	0.000	0.000	0.000
194	A	278	ALA	0	0.017	0.003	35.867	0.007	0.007	0.000	0.000	0.000	0.000
195	A	279	VAL	0	-0.001	-0.006	36.029	0.006	0.006	0.000	0.000	0.000	0.000
196	A	280	SER	0	-0.041	-0.037	36.773	0.006	0.006	0.000	0.000	0.000	0.000
197	A	281	ALA	0	0.021	0.017	39.086	0.005	0.005	0.000	0.000	0.000	0.000
198	A	282	LEU	0	-0.042	-0.023	40.758	0.004	0.004	0.000	0.000	0.000	0.000
199	A	283	ALA	0	0.002	0.006	41.482	0.004	0.004	0.000	0.000	0.000	0.000
200	A	284	ARG	1	0.861	0.935	43.378	0.060	0.060	0.000	0.000	0.000	0.000
201	A	285	PHE	0	0.022	-0.009	44.633	0.003	0.003	0.000	0.000	0.000	0.000
202	A	286	GLN	0	0.030	0.013	46.478	0.002	0.002	0.000	0.000	0.000	0.000
203	A	287	GLN	0	-0.008	0.006	43.919	0.002	0.002	0.000	0.000	0.000	0.000
204	A	288	LEU	0	-0.053	-0.020	48.996	0.002	0.002	0.000	0.000	0.000	0.000
205	A	289	GLY	0	-0.046	-0.016	51.625	0.001	0.001	0.000	0.000	0.000	0.000
206	A	290	ILE	0	-0.039	-0.003	50.444	0.001	0.001	0.000	0.000	0.000	0.000
207	A	291	SER	0	-0.039	-0.049	50.418	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	292	VAL	0	0.000	0.015	45.714	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	293	PRO	0	-0.057	-0.039	48.512	0.001	0.001	0.000	0.000	0.000	0.000
210	A	294	GLY	0	-0.043	-0.021	49.687	0.000	0.000	0.000	0.000	0.000	0.000
211	A	295	ASP	-1	-0.844	-0.880	52.908	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	296	VAL	0	-0.029	-0.025	47.529	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	297	SER	0	-0.033	-0.010	47.569	0.000	0.000	0.000	0.000	0.000	0.000
214	A	298	VAL	0	0.005	-0.006	41.748	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	299	ILE	0	-0.036	0.006	40.163	0.001	0.001	0.000	0.000	0.000	0.000
216	A	300	GLY	0	0.043	0.020	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	301	TYR	0	-0.022	-0.056	31.524	0.007	0.007	0.000	0.000	0.000	0.000
218	A	302	ASP	-1	-0.840	-0.932	29.555	-0.160	-0.160	0.000	0.000	0.000	0.000
219	A	303	ASP	-1	-0.768	-0.818	31.135	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	304	ASP	-1	-0.756	-0.830	28.609	-0.145	-0.145	0.000	0.000	0.000	0.000
221	A	305	TYR	0	-0.017	-0.022	29.935	0.012	0.012	0.000	0.000	0.000	0.000
222	A	306	SER	0	-0.007	-0.002	31.752	0.008	0.008	0.000	0.000	0.000	0.000
223	A	307	ALA	0	-0.006	-0.004	33.530	0.007	0.007	0.000	0.000	0.000	0.000
224	A	308	ALA	0	-0.044	-0.032	35.776	0.006	0.006	0.000	0.000	0.000	0.000
225	A	309	TYR	0	-0.051	-0.026	34.509	0.008	0.008	0.000	0.000	0.000	0.000
226	A	310	ALA	0	-0.010	0.019	38.499	0.002	0.002	0.000	0.000	0.000	0.000
227	A	311	ALA	0	-0.025	-0.001	39.863	0.003	0.003	0.000	0.000	0.000	0.000
228	A	312	PRO	0	-0.007	-0.017	43.594	0.000	0.000	0.000	0.000	0.000	0.000
229	A	313	ALA	0	0.048	0.019	41.358	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	314	LEU	0	0.008	0.003	36.839	0.002	0.002	0.000	0.000	0.000	0.000
231	A	315	THR	0	0.008	0.003	39.463	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	316	SER	0	-0.020	-0.033	35.357	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	317	VAL	0	0.008	0.007	35.207	0.003	0.003	0.000	0.000	0.000	0.000
234	A	318	HIS	0	-0.068	-0.055	31.890	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	319	ILE	0	0.047	0.014	28.176	0.001	0.001	0.000	0.000	0.000	0.000
236	A	320	PRO	0	0.038	0.049	28.221	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	321	THR	0	-0.006	-0.020	23.295	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	322	ALA	0	-0.025	0.003	23.073	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	323	GLU	-1	-0.832	-0.922	22.500	-0.181	-0.181	0.000	0.000	0.000	0.000
240	A	324	LEU	0	0.031	0.028	22.809	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	325	THR	0	-0.014	-0.012	17.799	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	326	GLN	0	-0.043	-0.028	18.227	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	327	ASN	0	-0.022	-0.031	18.411	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	328	ALA	0	0.066	0.038	17.748	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	329	VAL	0	0.003	-0.003	12.934	-0.074	-0.074	0.000	0.000	0.000	0.000
246	A	330	ARG	1	0.828	0.901	13.669	0.149	0.149	0.000	0.000	0.000	0.000
247	A	331	TRP	0	-0.041	-0.027	14.754	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	332	LEU	0	0.008	0.006	10.190	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	333	ILE	0	0.008	0.002	10.051	-0.129	-0.129	0.000	0.000	0.000	0.000
250	A	334	ASN	0	-0.010	0.016	10.574	0.075	0.075	0.000	0.000	0.000	0.000
251	A	335	GLN	0	0.013	0.020	11.489	0.078	0.078	0.000	0.000	0.000	0.000
252	A	336	CYS	0	-0.114	-0.036	6.423	-0.094	-0.094	0.000	0.000	0.000	0.000
253	A	337	TYR	0	-0.062	-0.077	3.775	0.682	0.900	0.000	-0.044	-0.174	0.000
254	A	338	GLY	0	-0.001	0.019	8.454	0.194	0.194	0.000	0.000	0.000	0.000
255	A	339	THR	0	-0.024	-0.037	12.047	0.054	0.054	0.000	0.000	0.000	0.000
256	A	340	LYS	1	0.869	0.918	14.232	0.035	0.035	0.000	0.000	0.000	0.000
257	A	341	TRP	0	0.002	0.013	14.677	0.044	0.044	0.000	0.000	0.000	0.000
258	A	342	GLU	-1	-0.926	-0.960	18.864	-0.112	-0.112	0.000	0.000	0.000	0.000
259	A	343	ILE	0	-0.077	-0.028	17.838	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	344	PHE	0	-0.033	-0.017	21.925	0.013	0.013	0.000	0.000	0.000	0.000
261	A	345	ARG	1	0.860	0.914	20.709	0.260	0.260	0.000	0.000	0.000	0.000
262	A	346	GLU	-1	-0.894	-0.940	26.259	-0.159	-0.159	0.000	0.000	0.000	0.000
263	A	347	PHE	0	-0.012	-0.015	25.459	0.008	0.008	0.000	0.000	0.000	0.000
264	A	348	PRO	0	-0.041	-0.017	30.817	0.000	0.000	0.000	0.000	0.000	0.000
265	A	349	VAL	0	0.039	0.034	33.190	0.001	0.001	0.000	0.000	0.000	0.000
266	A	350	THR	0	-0.072	-0.039	34.402	0.009	0.009	0.000	0.000	0.000	0.000
267	A	351	VAL	0	0.019	-0.004	37.049	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	352	SER	0	-0.021	-0.013	36.092	0.006	0.006	0.000	0.000	0.000	0.000
269	A	353	MET	0	-0.028	-0.022	39.056	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	354	ARG	1	0.759	0.843	35.996	0.084	0.084	0.000	0.000	0.000	0.000
271	A	355	ALA	0	-0.024	-0.006	43.453	0.003	0.003	0.000	0.000	0.000	0.000
272	A	356	SER	0	-0.011	-0.003	43.075	0.002	0.002	0.000	0.000	0.000	0.000
273	A	357	VAL	0	-0.008	-0.012	44.420	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	358	ALA	0	0.056	0.033	47.041	0.002	0.002	0.000	0.000	0.000	0.000
275	A	359	ARG	1	0.856	0.940	50.659	0.047	0.047	0.000	0.000	0.000	0.000

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Support

Interactive mode: IFIE and PIEDA for fragment #1(A:85:LEU)