FMO DATABASE

FMODB ID: 2LNJR

Calculation Name: 1R0V-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R0V

Chain ID: B

ChEMBL ID:

UniProt ID: O29362

Base Structure: X-ray

Registration Date: 2023-09-27

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3293246.647367
FMO2-HF: Nuclear repulsion	3192552.880919
FMO2-HF: Total energy	-100693.766448
FMO2-MP2: Total energy	-100991.48846

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:62:ASP)

Summations of interaction energy for fragment #1(B:62:ASP)

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.
-2.027	2.14	7.588	-5.084	-6.67	-0.019

Interaction energy analysis for fragmet #1(B:62:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.856 / q_NPA : -0.917

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	64	SER	0	-0.002	-0.002	2.127	-9.954	-8.937	4.224	-2.669	-2.572	-0.014
4	B	65	THR	0	0.003	-0.016	4.591	-0.398	-0.292	-0.001	-0.012	-0.093	0.000
5	B	66	TYR	0	0.026	-0.021	6.510	0.043	0.043	0.000	0.000	0.000	0.000
6	B	67	TYR	0	-0.019	-0.013	2.624	-2.835	-1.276	1.319	-0.997	-1.881	0.002
7	B	68	PHE	0	0.076	0.043	2.488	-0.095	1.348	2.047	-1.405	-2.085	-0.007
8	B	69	VAL	0	-0.003	-0.002	5.067	-2.824	-2.782	-0.001	-0.001	-0.039	0.000
9	B	70	TYR	0	-0.022	-0.013	7.216	-2.382	-2.382	0.000	0.000	0.000	0.000
10	B	71	GLU	-1	-0.748	-0.842	5.244	34.990	34.990	0.000	0.000	0.000	0.000
11	B	72	ASP	-1	-0.745	-0.820	8.090	18.208	18.208	0.000	0.000	0.000	0.000
12	B	73	LEU	0	-0.039	-0.020	10.433	-2.344	-2.344	0.000	0.000	0.000	0.000
13	B	74	ARG	1	0.801	0.861	8.191	-31.414	-31.414	0.000	0.000	0.000	0.000
14	B	75	ASP	-1	-0.942	-0.943	11.635	20.371	20.371	0.000	0.000	0.000	0.000
15	B	76	ARG	1	0.774	0.865	13.546	-20.273	-20.273	0.000	0.000	0.000	0.000
16	B	77	GLY	0	0.014	0.017	16.031	-1.161	-1.161	0.000	0.000	0.000	0.000
17	B	78	ASN	0	-0.127	-0.072	15.615	-1.626	-1.626	0.000	0.000	0.000	0.000
18	B	79	LYS	1	0.958	0.963	15.852	-13.379	-13.379	0.000	0.000	0.000	0.000
19	B	80	VAL	0	-0.010	-0.001	12.592	-0.958	-0.958	0.000	0.000	0.000	0.000
20	B	81	LYS	1	0.876	0.951	15.296	-13.418	-13.418	0.000	0.000	0.000	0.000
21	B	82	ILE	0	0.059	0.024	11.760	-0.124	-0.124	0.000	0.000	0.000	0.000
22	B	83	GLN	0	-0.010	-0.013	15.293	-1.009	-1.009	0.000	0.000	0.000	0.000
23	B	84	GLY	0	0.029	0.020	17.950	-0.509	-0.509	0.000	0.000	0.000	0.000
24	B	85	GLU	-1	-0.777	-0.878	15.442	15.445	15.445	0.000	0.000	0.000	0.000
25	B	86	PHE	0	-0.030	0.001	14.845	0.814	0.814	0.000	0.000	0.000	0.000
26	B	87	LEU	0	0.011	0.025	9.981	0.243	0.243	0.000	0.000	0.000	0.000
27	B	88	LEU	0	-0.023	-0.022	14.687	-0.973	-0.973	0.000	0.000	0.000	0.000
28	B	89	THR	0	0.035	0.017	16.327	0.303	0.303	0.000	0.000	0.000	0.000
29	B	90	LYS	1	0.911	0.944	18.984	-12.421	-12.421	0.000	0.000	0.000	0.000
30	B	91	LYS	1	0.839	0.919	20.251	-12.607	-12.607	0.000	0.000	0.000	0.000
31	B	92	PRO	0	0.032	0.024	19.050	0.665	0.665	0.000	0.000	0.000	0.000
32	B	93	TYR	0	0.003	-0.009	14.434	-0.289	-0.289	0.000	0.000	0.000	0.000
33	B	94	LEU	0	0.057	0.028	14.815	0.386	0.386	0.000	0.000	0.000	0.000
34	B	95	PRO	0	-0.011	-0.001	9.646	-0.316	-0.316	0.000	0.000	0.000	0.000
35	B	96	ILE	0	-0.019	0.008	11.763	-0.423	-0.423	0.000	0.000	0.000	0.000
36	B	97	SER	0	0.021	0.022	10.294	0.114	0.114	0.000	0.000	0.000	0.000
37	B	98	GLU	-1	-0.827	-0.938	11.796	16.309	16.309	0.000	0.000	0.000	0.000
38	B	99	ARG	1	0.814	0.920	11.119	-21.435	-21.435	0.000	0.000	0.000	0.000
39	B	100	LYS	1	0.850	0.907	14.471	-17.586	-17.586	0.000	0.000	0.000	0.000
40	B	101	THR	0	-0.048	-0.039	17.457	-0.122	-0.122	0.000	0.000	0.000	0.000
41	B	102	ILE	0	0.007	0.006	19.987	0.392	0.392	0.000	0.000	0.000	0.000
42	B	103	ARG	1	0.857	0.926	22.500	-11.600	-11.600	0.000	0.000	0.000	0.000
43	B	104	MET	0	-0.013	-0.015	25.654	0.234	0.234	0.000	0.000	0.000	0.000
44	B	105	GLU	-1	-0.908	-0.955	27.440	9.400	9.400	0.000	0.000	0.000	0.000
45	B	106	GLU	-1	-0.857	-0.918	22.455	12.344	12.344	0.000	0.000	0.000	0.000
46	B	107	ILE	0	-0.009	-0.017	20.743	0.289	0.289	0.000	0.000	0.000	0.000
47	B	108	ALA	0	-0.005	-0.002	24.069	0.117	0.117	0.000	0.000	0.000	0.000
48	B	109	GLU	-1	-0.873	-0.924	27.030	9.726	9.726	0.000	0.000	0.000	0.000
49	B	110	LYS	1	0.796	0.887	19.667	-13.553	-13.553	0.000	0.000	0.000	0.000
50	B	111	ALA	0	0.003	-0.009	23.646	0.290	0.290	0.000	0.000	0.000	0.000
51	B	112	ARG	1	0.809	0.895	25.144	-9.752	-9.752	0.000	0.000	0.000	0.000
52	B	113	ASN	0	-0.046	-0.026	28.247	-0.186	-0.186	0.000	0.000	0.000	0.000
53	B	114	PHE	0	-0.007	-0.005	24.436	0.216	0.216	0.000	0.000	0.000	0.000
54	B	115	ASP	-1	-0.865	-0.922	25.821	9.916	9.916	0.000	0.000	0.000	0.000
55	B	116	GLU	-1	-0.763	-0.864	24.197	11.491	11.491	0.000	0.000	0.000	0.000
56	B	117	LEU	0	-0.002	0.020	19.270	0.557	0.557	0.000	0.000	0.000	0.000
57	B	118	ARG	1	0.733	0.846	17.877	-13.156	-13.156	0.000	0.000	0.000	0.000
58	B	119	LEU	0	0.022	0.026	16.860	0.539	0.539	0.000	0.000	0.000	0.000
59	B	120	ALA	0	-0.012	-0.021	12.521	-0.354	-0.354	0.000	0.000	0.000	0.000
60	B	121	VAL	0	0.004	-0.001	12.311	1.011	1.011	0.000	0.000	0.000	0.000
61	B	122	VAL	0	-0.063	-0.014	7.354	0.069	0.069	0.000	0.000	0.000	0.000
62	B	123	ASP	-1	-0.815	-0.916	10.802	20.564	20.564	0.000	0.000	0.000	0.000
63	B	124	GLU	-1	-0.882	-0.953	9.754	20.048	20.048	0.000	0.000	0.000	0.000
64	B	125	GLU	-1	-0.947	-0.954	9.823	20.005	20.005	0.000	0.000	0.000	0.000
65	B	126	SER	0	-0.129	-0.053	6.093	3.612	3.612	0.000	0.000	0.000	0.000
66	B	127	GLU	-1	-0.920	-0.950	8.087	20.078	20.078	0.000	0.000	0.000	0.000
67	B	128	ILE	0	-0.006	-0.025	8.455	-0.048	-0.048	0.000	0.000	0.000	0.000
68	B	129	THR	0	-0.061	-0.024	12.377	-1.518	-1.518	0.000	0.000	0.000	0.000
69	B	130	TYR	0	-0.037	-0.058	12.653	-0.366	-0.366	0.000	0.000	0.000	0.000
70	B	131	PHE	0	-0.001	-0.015	17.150	-0.879	-0.879	0.000	0.000	0.000	0.000
71	B	132	ARG	1	0.785	0.886	20.275	-10.175	-10.175	0.000	0.000	0.000	0.000
72	B	133	VAL	0	-0.008	-0.011	21.309	-0.211	-0.211	0.000	0.000	0.000	0.000
73	B	134	TYR	0	-0.015	-0.039	24.153	-0.222	-0.222	0.000	0.000	0.000	0.000
74	B	135	GLU	-1	-0.735	-0.844	27.778	9.247	9.247	0.000	0.000	0.000	0.000
75	B	136	PRO	0	-0.076	-0.024	31.076	-0.093	-0.093	0.000	0.000	0.000	0.000
76	B	137	ASP	-1	-0.808	-0.899	33.484	7.413	7.413	0.000	0.000	0.000	0.000
77	B	138	MET	0	-0.063	-0.023	36.339	0.086	0.086	0.000	0.000	0.000	0.000
78	B	139	MET	0	0.024	0.011	39.052	-0.102	-0.102	0.000	0.000	0.000	0.000
79	B	140	GLY	0	-0.005	0.006	42.565	0.112	0.112	0.000	0.000	0.000	0.000
80	B	141	GLU	-1	-0.909	-0.973	45.039	6.371	6.371	0.000	0.000	0.000	0.000
81	B	142	GLN	0	0.001	0.005	48.426	-0.100	-0.100	0.000	0.000	0.000	0.000
82	B	143	LYS	1	0.847	0.907	50.480	-5.915	-5.915	0.000	0.000	0.000	0.000
83	B	144	GLU	-1	-0.769	-0.847	51.926	5.933	5.933	0.000	0.000	0.000	0.000
84	B	145	GLU	-1	-0.904	-0.939	55.807	5.000	5.000	0.000	0.000	0.000	0.000
85	B	146	LEU	0	-0.030	-0.001	55.239	-0.052	-0.052	0.000	0.000	0.000	0.000
86	B	147	PRO	0	0.001	0.012	59.508	-0.060	-0.060	0.000	0.000	0.000	0.000
87	B	148	GLU	-1	-0.826	-0.909	61.523	4.925	4.925	0.000	0.000	0.000	0.000
88	B	149	ILE	0	-0.060	-0.022	58.595	-0.047	-0.047	0.000	0.000	0.000	0.000
89	B	150	ALA	0	0.013	0.005	63.108	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	151	GLY	0	-0.011	0.002	61.002	0.055	0.055	0.000	0.000	0.000	0.000
91	B	152	VAL	0	-0.023	-0.005	61.012	-0.062	-0.062	0.000	0.000	0.000	0.000
92	B	153	LEU	0	0.025	0.010	55.513	0.084	0.084	0.000	0.000	0.000	0.000
93	B	154	SER	0	-0.039	-0.027	57.521	-0.127	-0.127	0.000	0.000	0.000	0.000
94	B	155	ASP	-1	-0.899	-0.944	55.121	5.488	5.488	0.000	0.000	0.000	0.000
95	B	156	GLU	-1	-0.817	-0.878	49.439	6.246	6.246	0.000	0.000	0.000	0.000
96	B	157	TYR	0	-0.110	-0.088	49.662	0.101	0.101	0.000	0.000	0.000	0.000
97	B	158	VAL	0	0.028	0.015	53.668	-0.106	-0.106	0.000	0.000	0.000	0.000
98	B	159	ILE	0	-0.036	-0.009	55.977	0.070	0.070	0.000	0.000	0.000	0.000
99	B	160	THR	0	0.045	0.002	58.617	-0.089	-0.089	0.000	0.000	0.000	0.000
100	B	161	LYS	1	0.853	0.907	61.019	-4.756	-4.756	0.000	0.000	0.000	0.000
101	B	162	GLN	0	0.028	0.022	62.197	-0.022	-0.022	0.000	0.000	0.000	0.000
102	B	163	THR	0	0.022	0.001	59.934	0.069	0.069	0.000	0.000	0.000	0.000
103	B	164	GLU	-1	-0.807	-0.876	59.009	5.000	5.000	0.000	0.000	0.000	0.000
104	B	165	ILE	0	0.000	-0.002	56.219	0.079	0.079	0.000	0.000	0.000	0.000
105	B	166	PHE	0	-0.046	-0.008	51.155	0.138	0.138	0.000	0.000	0.000	0.000
106	B	167	SER	0	0.007	-0.020	54.975	0.065	0.065	0.000	0.000	0.000	0.000
107	B	168	ARG	1	0.851	0.921	57.315	-5.004	-5.004	0.000	0.000	0.000	0.000
108	B	169	TYR	0	-0.047	-0.036	55.047	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	170	PHE	0	-0.001	0.016	50.697	0.121	0.121	0.000	0.000	0.000	0.000
110	B	171	TYR	0	-0.014	-0.039	50.667	0.188	0.188	0.000	0.000	0.000	0.000
111	B	172	GLY	0	-0.020	-0.024	51.220	-0.083	-0.083	0.000	0.000	0.000	0.000
112	B	173	SER	0	-0.062	-0.040	50.495	0.165	0.165	0.000	0.000	0.000	0.000
113	B	174	GLU	-1	-0.899	-0.940	52.495	5.405	5.405	0.000	0.000	0.000	0.000
114	B	175	LYS	1	0.891	0.927	51.535	-5.755	-5.755	0.000	0.000	0.000	0.000
115	B	176	GLY	0	0.032	0.026	57.190	-0.056	-0.056	0.000	0.000	0.000	0.000
116	B	177	ASP	-1	-0.821	-0.892	60.616	4.830	4.830	0.000	0.000	0.000	0.000
117	B	178	LEU	0	-0.009	-0.015	59.874	-0.052	-0.052	0.000	0.000	0.000	0.000
118	B	179	VAL	0	-0.011	-0.001	55.246	0.076	0.076	0.000	0.000	0.000	0.000
119	B	180	THR	0	-0.021	-0.003	52.809	-0.056	-0.056	0.000	0.000	0.000	0.000
120	B	181	LEU	0	-0.010	-0.010	52.649	0.093	0.093	0.000	0.000	0.000	0.000
121	B	182	SER	0	-0.007	-0.033	48.249	0.008	0.008	0.000	0.000	0.000	0.000
122	B	183	LEU	0	0.063	0.038	50.145	-0.069	-0.069	0.000	0.000	0.000	0.000
123	B	184	ILE	0	-0.012	0.007	44.401	-0.064	-0.064	0.000	0.000	0.000	0.000
124	B	185	GLU	-1	-0.762	-0.856	48.648	6.170	6.170	0.000	0.000	0.000	0.000
125	B	186	SER	0	-0.014	-0.029	50.238	-0.133	-0.133	0.000	0.000	0.000	0.000
126	B	187	LEU	0	0.014	0.007	50.316	-0.104	-0.104	0.000	0.000	0.000	0.000
127	B	188	TYR	0	0.023	0.015	50.173	-0.020	-0.020	0.000	0.000	0.000	0.000
128	B	189	LEU	0	0.018	0.003	52.254	-0.082	-0.082	0.000	0.000	0.000	0.000
129	B	190	LEU	0	-0.034	-0.009	55.533	-0.097	-0.097	0.000	0.000	0.000	0.000
130	B	191	ASP	-1	-0.766	-0.830	53.157	5.657	5.657	0.000	0.000	0.000	0.000
131	B	192	LEU	0	-0.054	-0.024	53.633	-0.026	-0.026	0.000	0.000	0.000	0.000
132	B	193	GLY	0	-0.031	-0.006	57.250	-0.078	-0.078	0.000	0.000	0.000	0.000
133	B	194	LYS	1	0.782	0.880	58.522	-5.071	-5.071	0.000	0.000	0.000	0.000
134	B	195	LEU	0	-0.013	-0.002	56.952	-0.019	-0.019	0.000	0.000	0.000	0.000
135	B	196	ASN	0	-0.016	-0.014	60.311	0.018	0.018	0.000	0.000	0.000	0.000
136	B	197	LEU	0	-0.004	-0.011	58.335	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	198	LEU	0	-0.010	-0.009	62.216	-0.038	-0.038	0.000	0.000	0.000	0.000
138	B	199	ASN	0	-0.048	-0.025	61.641	-0.040	-0.040	0.000	0.000	0.000	0.000
139	B	200	ALA	0	-0.008	0.001	60.207	0.015	0.015	0.000	0.000	0.000	0.000
140	B	201	ASP	-1	-0.800	-0.888	61.015	5.087	5.087	0.000	0.000	0.000	0.000
141	B	202	ARG	1	0.862	0.880	52.775	-5.580	-5.580	0.000	0.000	0.000	0.000
142	B	203	GLU	-1	-0.960	-0.966	56.536	5.404	5.404	0.000	0.000	0.000	0.000
143	B	204	GLU	-1	-0.789	-0.892	56.456	5.467	5.467	0.000	0.000	0.000	0.000
144	B	205	LEU	0	-0.024	-0.006	54.196	0.092	0.092	0.000	0.000	0.000	0.000
145	B	206	VAL	0	-0.020	-0.018	51.258	0.128	0.128	0.000	0.000	0.000	0.000
146	B	207	LYS	1	0.809	0.898	51.690	-5.442	-5.442	0.000	0.000	0.000	0.000
147	B	208	ARG	1	0.832	0.892	52.245	-5.352	-5.352	0.000	0.000	0.000	0.000
148	B	209	ALA	0	-0.001	-0.003	49.391	0.097	0.097	0.000	0.000	0.000	0.000
149	B	210	ARG	1	0.804	0.850	47.627	-5.986	-5.986	0.000	0.000	0.000	0.000
150	B	211	GLU	-1	-0.889	-0.915	47.490	5.852	5.852	0.000	0.000	0.000	0.000
151	B	212	VAL	0	-0.030	0.002	47.001	0.063	0.063	0.000	0.000	0.000	0.000
152	B	213	GLU	-1	-0.886	-0.926	44.127	6.928	6.928	0.000	0.000	0.000	0.000
153	B	214	ARG	1	0.969	0.965	37.055	-7.775	-7.775	0.000	0.000	0.000	0.000
154	B	215	ASN	0	-0.031	-0.022	37.922	0.057	0.057	0.000	0.000	0.000	0.000
155	B	216	PHE	0	0.051	0.036	41.942	0.042	0.042	0.000	0.000	0.000	0.000
156	B	217	ASP	-1	-0.788	-0.856	44.845	6.403	6.403	0.000	0.000	0.000	0.000
157	B	218	ARG	1	0.780	0.846	36.905	-7.751	-7.751	0.000	0.000	0.000	0.000
158	B	219	ARG	1	0.785	0.853	40.648	-7.123	-7.123	0.000	0.000	0.000	0.000
159	B	220	TYR	0	-0.026	-0.058	42.020	0.031	0.031	0.000	0.000	0.000	0.000
160	B	221	GLU	-1	-0.846	-0.907	42.297	7.116	7.116	0.000	0.000	0.000	0.000
161	B	222	VAL	0	-0.025	-0.010	38.228	0.002	0.002	0.000	0.000	0.000	0.000
162	B	223	TYR	0	-0.022	-0.014	41.401	-0.044	-0.044	0.000	0.000	0.000	0.000
163	B	224	ARG	1	0.846	0.914	43.942	-6.146	-6.146	0.000	0.000	0.000	0.000
164	B	225	ASN	0	0.055	0.047	41.277	0.153	0.153	0.000	0.000	0.000	0.000
165	B	226	LEU	0	-0.028	-0.020	38.874	0.019	0.019	0.000	0.000	0.000	0.000
166	B	227	LYS	1	0.791	0.876	42.984	-6.231	-6.231	0.000	0.000	0.000	0.000
167	B	228	GLU	-1	-0.839	-0.914	46.513	6.282	6.282	0.000	0.000	0.000	0.000
168	B	229	ARG	1	0.772	0.887	39.282	-7.475	-7.475	0.000	0.000	0.000	0.000
169	B	230	GLY	0	0.050	0.028	45.137	0.048	0.048	0.000	0.000	0.000	0.000
170	B	231	PHE	0	-0.044	-0.007	40.404	0.002	0.002	0.000	0.000	0.000	0.000
171	B	232	VAL	0	0.026	0.027	45.530	-0.131	-0.131	0.000	0.000	0.000	0.000
172	B	233	VAL	0	0.014	0.001	42.458	0.196	0.196	0.000	0.000	0.000	0.000
173	B	234	LYS	1	0.799	0.896	43.431	-6.405	-6.405	0.000	0.000	0.000	0.000
174	B	235	THR	0	0.045	0.016	42.426	0.246	0.246	0.000	0.000	0.000	0.000
175	B	236	GLY	0	0.036	0.026	38.539	-0.063	-0.063	0.000	0.000	0.000	0.000
176	B	237	PHE	0	0.035	0.022	38.162	0.143	0.143	0.000	0.000	0.000	0.000
177	B	238	LYS	1	0.943	0.959	38.237	-6.781	-6.781	0.000	0.000	0.000	0.000
178	B	239	PHE	0	-0.040	-0.021	35.100	0.039	0.039	0.000	0.000	0.000	0.000
179	B	240	GLY	0	-0.031	-0.013	33.869	0.286	0.286	0.000	0.000	0.000	0.000
180	B	241	SER	0	-0.014	0.005	34.012	0.099	0.099	0.000	0.000	0.000	0.000
181	B	242	GLU	-1	-0.839	-0.903	35.269	7.522	7.522	0.000	0.000	0.000	0.000
182	B	243	PHE	0	-0.027	-0.025	37.555	-0.261	-0.261	0.000	0.000	0.000	0.000
183	B	244	ARG	1	0.841	0.918	37.701	-6.667	-6.667	0.000	0.000	0.000	0.000
184	B	245	VAL	0	-0.024	-0.014	39.138	-0.194	-0.194	0.000	0.000	0.000	0.000
185	B	246	TYR	0	0.011	-0.015	40.373	0.161	0.161	0.000	0.000	0.000	0.000
186	B	247	ARG	1	0.808	0.882	38.320	-7.604	-7.604	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.853	0.922	44.196	-6.153	-6.153	0.000	0.000	0.000	0.000
188	B	249	VAL	0	-0.073	-0.028	46.794	0.125	0.125	0.000	0.000	0.000	0.000
189	B	250	GLU	-1	-0.871	-0.911	49.439	5.762	5.762	0.000	0.000	0.000	0.000
190	B	251	SER	0	-0.005	-0.031	51.668	-0.170	-0.170	0.000	0.000	0.000	0.000
191	B	252	VAL	0	0.037	0.003	51.077	0.131	0.131	0.000	0.000	0.000	0.000
192	B	253	ASP	-1	-0.897	-0.920	50.004	5.960	5.960	0.000	0.000	0.000	0.000
193	B	254	ASP	-1	-0.780	-0.892	47.119	6.369	6.369	0.000	0.000	0.000	0.000
194	B	255	LEU	0	-0.021	-0.003	45.574	0.203	0.203	0.000	0.000	0.000	0.000
195	B	256	PRO	0	-0.040	-0.004	43.394	0.153	0.153	0.000	0.000	0.000	0.000
196	B	257	HIS	0	-0.005	-0.002	41.452	0.395	0.395	0.000	0.000	0.000	0.000
197	B	258	SER	0	-0.002	0.014	39.242	0.019	0.019	0.000	0.000	0.000	0.000
198	B	259	GLU	-1	-0.768	-0.869	37.707	7.530	7.530	0.000	0.000	0.000	0.000
199	B	260	TYR	0	-0.055	-0.032	34.588	0.335	0.335	0.000	0.000	0.000	0.000
200	B	261	LEU	0	-0.007	-0.003	33.244	-0.207	-0.207	0.000	0.000	0.000	0.000
201	B	262	VAL	0	-0.022	-0.017	33.834	0.232	0.232	0.000	0.000	0.000	0.000
202	B	263	ASP	-1	-0.780	-0.900	31.360	8.976	8.976	0.000	0.000	0.000	0.000
203	B	264	ILE	0	0.014	0.014	33.947	0.029	0.029	0.000	0.000	0.000	0.000
204	B	265	ALA	0	-0.034	-0.009	29.454	0.105	0.105	0.000	0.000	0.000	0.000
205	B	266	ASP	-1	-0.762	-0.866	31.527	8.374	8.374	0.000	0.000	0.000	0.000
206	B	267	SER	0	-0.001	-0.004	30.532	0.191	0.191	0.000	0.000	0.000	0.000
207	B	268	ARG	1	0.853	0.923	29.448	-9.124	-9.124	0.000	0.000	0.000	0.000
208	B	269	GLU	-1	-0.760	-0.864	23.672	12.138	12.138	0.000	0.000	0.000	0.000
209	B	270	ILE	0	-0.053	-0.017	24.553	-0.014	-0.014	0.000	0.000	0.000	0.000
210	B	271	ARG	1	0.885	0.896	21.500	-11.315	-11.315	0.000	0.000	0.000	0.000
211	B	272	LEU	0	0.035	0.017	16.277	-0.379	-0.379	0.000	0.000	0.000	0.000
212	B	273	ILE	0	0.046	0.028	19.414	-0.255	-0.255	0.000	0.000	0.000	0.000
213	B	274	ASP	-1	-0.828	-0.877	20.683	11.080	11.080	0.000	0.000	0.000	0.000
214	B	275	LEU	0	0.009	0.016	21.112	-0.373	-0.373	0.000	0.000	0.000	0.000
215	B	276	ALA	0	0.010	0.005	20.116	-0.262	-0.262	0.000	0.000	0.000	0.000
216	B	277	ARG	1	0.936	0.964	22.222	-11.122	-11.122	0.000	0.000	0.000	0.000
217	B	278	ALA	0	0.037	0.020	25.118	-0.287	-0.287	0.000	0.000	0.000	0.000
218	B	279	VAL	0	0.017	0.005	24.254	-0.277	-0.277	0.000	0.000	0.000	0.000
219	B	280	ARG	1	0.962	0.985	21.644	-12.419	-12.419	0.000	0.000	0.000	0.000
220	B	281	LEU	0	-0.001	0.017	26.171	-0.221	-0.221	0.000	0.000	0.000	0.000
221	B	282	ALA	0	0.044	0.014	29.497	-0.258	-0.258	0.000	0.000	0.000	0.000
222	B	283	GLN	0	-0.011	-0.001	25.034	0.108	0.108	0.000	0.000	0.000	0.000
223	B	284	ASN	0	-0.086	-0.050	27.856	-0.260	-0.260	0.000	0.000	0.000	0.000
224	B	285	VAL	0	-0.045	-0.030	31.250	-0.263	-0.263	0.000	0.000	0.000	0.000
225	B	286	ARG	1	0.871	0.951	32.910	-8.589	-8.589	0.000	0.000	0.000	0.000
226	B	287	LYS	1	0.808	0.911	32.942	-8.049	-8.049	0.000	0.000	0.000	0.000
227	B	288	ARG	1	0.907	0.957	31.067	-8.734	-8.734	0.000	0.000	0.000	0.000
228	B	289	MET	0	0.007	0.014	28.469	-0.242	-0.242	0.000	0.000	0.000	0.000
229	B	290	VAL	0	-0.004	0.000	29.741	0.227	0.227	0.000	0.000	0.000	0.000
230	B	291	PHE	0	-0.002	-0.008	27.235	-0.045	-0.045	0.000	0.000	0.000	0.000
231	B	292	ALA	0	0.057	0.026	31.255	0.055	0.055	0.000	0.000	0.000	0.000
232	B	293	TYR	0	-0.037	-0.060	31.487	0.154	0.154	0.000	0.000	0.000	0.000
233	B	294	GLY	0	0.060	0.030	33.817	-0.077	-0.077	0.000	0.000	0.000	0.000
234	B	295	LYS	1	0.924	0.963	37.184	-7.755	-7.755	0.000	0.000	0.000	0.000
235	B	296	ASN	0	-0.025	-0.002	34.088	-0.394	-0.394	0.000	0.000	0.000	0.000
236	B	297	TYR	0	0.024	-0.010	33.371	0.026	0.026	0.000	0.000	0.000	0.000
237	B	298	LEU	0	0.015	0.017	26.187	0.048	0.048	0.000	0.000	0.000	0.000
238	B	299	CYS	0	-0.098	-0.038	28.743	-0.158	-0.158	0.000	0.000	0.000	0.000
239	B	300	PHE	0	0.058	0.018	22.324	0.362	0.362	0.000	0.000	0.000	0.000
240	B	301	GLU	-1	-0.772	-0.859	24.618	9.818	9.818	0.000	0.000	0.000	0.000
241	B	302	ARG	1	0.932	0.975	20.130	-12.864	-12.864	0.000	0.000	0.000	0.000
242	B	303	VAL	0	-0.024	-0.014	20.187	-0.513	-0.513	0.000	0.000	0.000	0.000
243	B	304	LYS	1	0.986	0.984	19.752	-11.670	-11.670	0.000	0.000	0.000	0.000
244	B	305	VAL	0	0.010	0.039	16.197	-0.155	-0.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:62:ASP)