FMO DATABASE

FMODB ID: 7M62K

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3288929.903847
FMO2-HF: Nuclear repulsion	3188239.309485
FMO2-HF: Total energy	-100690.594362
FMO2-MP2: Total energy	-100988.624382

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.
4.3990000000001	3.191	17.62	-5.705	-10.707	0.006

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 : -0.700 / q_NPA : -0.845

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	-0.631	-0.496	3.075	-3.953	-4.277	0.125	1.322	-1.123	0.002
4	B	65	THR	0	-0.333	-0.606	3.229	-0.282	1.464	0.036	-0.308	-1.475	-0.001
5	B	66	TYR	0	-0.029	-0.109	5.879	-0.329	-0.329	0.000	0.000	0.000	0.000
6	B	67	TYR	0	0.067	0.018	1.787	-0.368	-5.310	15.291	-4.958	-5.390	0.015
7	B	68	PHE	0	0.110	0.050	2.782	-1.248	0.912	2.169	-1.722	-2.607	-0.010
8	B	69	VAL	0	-0.028	-0.014	4.195	-3.140	-3.080	0.000	-0.013	-0.046	0.000
9	B	70	TYR	0	-0.002	-0.001	6.371	-2.205	-2.205	0.000	0.000	0.000	0.000
10	B	71	GLU	-1	-0.831	-0.903	4.353	33.474	33.566	-0.001	-0.026	-0.066	0.000
11	B	72	ASP	-1	-0.716	-0.789	7.178	18.502	18.502	0.000	0.000	0.000	0.000
12	B	73	LEU	0	-0.027	-0.018	9.506	-2.289	-2.289	0.000	0.000	0.000	0.000
13	B	74	ARG	1	0.807	0.859	7.794	-30.092	-30.092	0.000	0.000	0.000	0.000
14	B	75	ASP	-1	-0.921	-0.940	10.749	20.827	20.827	0.000	0.000	0.000	0.000
15	B	76	ARG	1	0.773	0.871	12.587	-20.037	-20.037	0.000	0.000	0.000	0.000
16	B	77	GLY	0	-0.037	-0.003	15.166	-1.243	-1.243	0.000	0.000	0.000	0.000
17	B	78	ASN	0	-0.141	-0.072	14.889	-1.694	-1.694	0.000	0.000	0.000	0.000
18	B	79	LYS	1	0.941	0.960	15.367	-13.453	-13.453	0.000	0.000	0.000	0.000
19	B	80	VAL	0	0.043	0.017	11.743	-0.756	-0.756	0.000	0.000	0.000	0.000
20	B	81	LYS	1	0.862	0.949	14.675	-13.284	-13.284	0.000	0.000	0.000	0.000
21	B	82	ILE	0	0.073	0.025	11.276	0.026	0.026	0.000	0.000	0.000	0.000
22	B	83	GLN	0	-0.016	-0.012	14.726	-1.051	-1.051	0.000	0.000	0.000	0.000
23	B	84	GLY	0	0.027	0.011	17.421	-0.272	-0.272	0.000	0.000	0.000	0.000
24	B	85	GLU	-1	-0.785	-0.867	14.626	15.674	15.674	0.000	0.000	0.000	0.000
25	B	86	PHE	0	-0.020	0.003	14.181	0.622	0.622	0.000	0.000	0.000	0.000
26	B	87	LEU	0	0.004	0.021	9.104	0.448	0.448	0.000	0.000	0.000	0.000
27	B	88	LEU	0	-0.018	-0.017	13.812	-0.698	-0.698	0.000	0.000	0.000	0.000
28	B	89	THR	0	0.039	0.019	15.536	0.192	0.192	0.000	0.000	0.000	0.000
29	B	90	LYS	1	0.919	0.950	18.117	-12.097	-12.097	0.000	0.000	0.000	0.000
30	B	91	LYS	1	0.831	0.909	19.324	-12.404	-12.404	0.000	0.000	0.000	0.000
31	B	92	PRO	0	0.045	0.033	17.977	0.656	0.656	0.000	0.000	0.000	0.000
32	B	93	TYR	0	0.006	-0.009	13.539	-0.308	-0.308	0.000	0.000	0.000	0.000
33	B	94	LEU	0	0.057	0.035	14.192	0.321	0.321	0.000	0.000	0.000	0.000
34	B	95	PRO	0	-0.002	-0.004	9.090	-0.409	-0.409	0.000	0.000	0.000	0.000
35	B	96	ILE	0	-0.033	0.007	11.254	-0.401	-0.401	0.000	0.000	0.000	0.000
36	B	97	SER	0	0.016	0.004	10.538	0.208	0.208	0.000	0.000	0.000	0.000
37	B	98	GLU	-1	-0.821	-0.929	11.615	16.480	16.480	0.000	0.000	0.000	0.000
38	B	99	ARG	1	0.841	0.902	10.651	-21.929	-21.929	0.000	0.000	0.000	0.000
39	B	100	LYS	1	0.909	0.988	13.591	-19.394	-19.394	0.000	0.000	0.000	0.000
40	B	101	THR	0	-0.047	-0.046	16.985	-0.063	-0.063	0.000	0.000	0.000	0.000
41	B	102	ILE	0	-0.012	-0.007	19.215	0.318	0.318	0.000	0.000	0.000	0.000
42	B	103	ARG	1	0.877	0.934	21.714	-11.604	-11.604	0.000	0.000	0.000	0.000
43	B	104	MET	0	-0.005	-0.008	24.851	0.240	0.240	0.000	0.000	0.000	0.000
44	B	105	GLU	-1	-0.902	-0.948	26.668	9.436	9.436	0.000	0.000	0.000	0.000
45	B	106	GLU	-1	-0.862	-0.913	22.327	12.211	12.211	0.000	0.000	0.000	0.000
46	B	107	ILE	0	-0.022	-0.014	20.027	0.281	0.281	0.000	0.000	0.000	0.000
47	B	108	ALA	0	0.007	-0.004	23.268	0.112	0.112	0.000	0.000	0.000	0.000
48	B	109	GLU	-1	-0.878	-0.931	26.497	9.745	9.745	0.000	0.000	0.000	0.000
49	B	110	LYS	1	0.785	0.882	18.933	-13.758	-13.758	0.000	0.000	0.000	0.000
50	B	111	ALA	0	-0.007	-0.013	23.121	0.246	0.246	0.000	0.000	0.000	0.000
51	B	112	ARG	1	0.856	0.916	24.189	-9.741	-9.741	0.000	0.000	0.000	0.000
52	B	113	ASN	0	-0.078	-0.047	27.108	-0.075	-0.075	0.000	0.000	0.000	0.000
53	B	114	PHE	0	-0.021	-0.005	23.506	0.255	0.255	0.000	0.000	0.000	0.000
54	B	115	ASP	-1	-0.836	-0.896	26.093	9.576	9.576	0.000	0.000	0.000	0.000
55	B	116	GLU	-1	-0.837	-0.905	23.028	11.360	11.360	0.000	0.000	0.000	0.000
56	B	117	LEU	0	0.026	0.031	18.349	0.529	0.529	0.000	0.000	0.000	0.000
57	B	118	ARG	1	0.783	0.878	16.828	-13.238	-13.238	0.000	0.000	0.000	0.000
58	B	119	LEU	0	0.040	0.026	16.158	0.471	0.471	0.000	0.000	0.000	0.000
59	B	120	ALA	0	-0.025	-0.030	11.781	-0.372	-0.372	0.000	0.000	0.000	0.000
60	B	121	VAL	0	0.002	-0.003	11.630	1.064	1.064	0.000	0.000	0.000	0.000
61	B	122	VAL	0	-0.049	-0.002	6.791	0.238	0.238	0.000	0.000	0.000	0.000
62	B	123	ASP	-1	-0.825	-0.937	10.136	20.472	20.472	0.000	0.000	0.000	0.000
63	B	124	GLU	-1	-0.912	-0.958	9.541	20.310	20.310	0.000	0.000	0.000	0.000
64	B	125	GLU	-1	-0.949	-0.959	9.805	20.726	20.726	0.000	0.000	0.000	0.000
65	B	126	SER	0	-0.148	-0.071	5.805	3.376	3.376	0.000	0.000	0.000	0.000
66	B	127	GLU	-1	-0.895	-0.939	7.760	20.156	20.156	0.000	0.000	0.000	0.000
67	B	128	ILE	0	-0.072	-0.039	7.861	-0.420	-0.420	0.000	0.000	0.000	0.000
68	B	129	THR	0	-0.025	-0.004	11.631	-1.561	-1.561	0.000	0.000	0.000	0.000
69	B	130	TYR	0	-0.063	-0.072	11.785	-0.091	-0.091	0.000	0.000	0.000	0.000
70	B	131	PHE	0	0.002	-0.021	16.349	-0.849	-0.849	0.000	0.000	0.000	0.000
71	B	132	ARG	1	0.775	0.882	19.520	-10.224	-10.224	0.000	0.000	0.000	0.000
72	B	133	VAL	0	0.010	-0.001	20.688	-0.257	-0.257	0.000	0.000	0.000	0.000
73	B	134	TYR	0	-0.015	-0.033	23.479	-0.271	-0.271	0.000	0.000	0.000	0.000
74	B	135	GLU	-1	-0.792	-0.894	27.091	9.291	9.291	0.000	0.000	0.000	0.000
75	B	136	PRO	0	-0.061	-0.009	30.491	-0.119	-0.119	0.000	0.000	0.000	0.000
76	B	137	ASP	-1	-0.860	-0.944	33.028	7.458	7.458	0.000	0.000	0.000	0.000
77	B	138	MET	0	-0.095	-0.038	35.820	0.005	0.005	0.000	0.000	0.000	0.000
78	B	139	MET	0	0.031	0.007	38.422	-0.122	-0.122	0.000	0.000	0.000	0.000
79	B	140	GLY	0	-0.019	-0.002	42.001	0.086	0.086	0.000	0.000	0.000	0.000
80	B	141	GLU	-1	-0.962	-1.010	44.095	6.397	6.397	0.000	0.000	0.000	0.000
81	B	142	GLN	0	0.015	0.003	47.500	-0.079	-0.079	0.000	0.000	0.000	0.000
82	B	143	LYS	1	0.876	0.936	49.539	-5.811	-5.811	0.000	0.000	0.000	0.000
83	B	144	GLU	-1	-0.778	-0.856	51.387	5.903	5.903	0.000	0.000	0.000	0.000
84	B	145	GLU	-1	-0.938	-0.959	55.047	5.026	5.026	0.000	0.000	0.000	0.000
85	B	146	LEU	0	-0.016	-0.002	54.463	-0.051	-0.051	0.000	0.000	0.000	0.000
86	B	147	PRO	0	0.014	0.011	58.918	-0.064	-0.064	0.000	0.000	0.000	0.000
87	B	148	GLU	-1	-0.836	-0.905	60.803	4.881	4.881	0.000	0.000	0.000	0.000
88	B	149	ILE	0	-0.069	-0.049	58.082	-0.047	-0.047	0.000	0.000	0.000	0.000
89	B	150	ALA	0	0.015	0.003	62.439	0.013	0.013	0.000	0.000	0.000	0.000
90	B	151	GLY	0	-0.002	0.005	60.451	0.048	0.048	0.000	0.000	0.000	0.000
91	B	152	VAL	0	-0.036	-0.009	60.498	-0.068	-0.068	0.000	0.000	0.000	0.000
92	B	153	LEU	0	0.036	0.021	55.293	0.090	0.090	0.000	0.000	0.000	0.000
93	B	154	SER	0	-0.009	-0.019	57.053	-0.138	-0.138	0.000	0.000	0.000	0.000
94	B	155	ASP	-1	-0.949	-0.973	54.624	5.519	5.519	0.000	0.000	0.000	0.000
95	B	156	GLU	-1	-0.830	-0.891	49.013	6.255	6.255	0.000	0.000	0.000	0.000
96	B	157	TYR	0	-0.109	-0.086	49.305	0.120	0.120	0.000	0.000	0.000	0.000
97	B	158	VAL	0	0.029	0.022	53.468	-0.110	-0.110	0.000	0.000	0.000	0.000
98	B	159	ILE	0	-0.030	-0.006	55.736	0.071	0.071	0.000	0.000	0.000	0.000
99	B	160	THR	0	0.056	0.007	58.003	-0.085	-0.085	0.000	0.000	0.000	0.000
100	B	161	LYS	1	0.880	0.932	60.482	-4.758	-4.758	0.000	0.000	0.000	0.000
101	B	162	GLN	0	0.023	0.015	61.859	-0.014	-0.014	0.000	0.000	0.000	0.000
102	B	163	THR	0	0.013	-0.004	59.497	0.066	0.066	0.000	0.000	0.000	0.000
103	B	164	GLU	-1	-0.788	-0.883	58.715	4.995	4.995	0.000	0.000	0.000	0.000
104	B	165	ILE	0	-0.004	0.004	55.738	0.075	0.075	0.000	0.000	0.000	0.000
105	B	166	PHE	0	-0.047	-0.009	50.913	0.142	0.142	0.000	0.000	0.000	0.000
106	B	167	SER	0	-0.015	-0.019	54.537	0.061	0.061	0.000	0.000	0.000	0.000
107	B	168	ARG	1	0.880	0.932	56.786	-5.000	-5.000	0.000	0.000	0.000	0.000
108	B	169	TYR	0	-0.040	-0.030	54.595	0.016	0.016	0.000	0.000	0.000	0.000
109	B	170	PHE	0	0.002	0.024	50.173	0.122	0.122	0.000	0.000	0.000	0.000
110	B	171	TYR	0	-0.022	-0.040	50.123	0.194	0.194	0.000	0.000	0.000	0.000
111	B	172	GLY	0	-0.017	-0.015	50.483	-0.063	-0.063	0.000	0.000	0.000	0.000
112	B	173	SER	0	-0.050	-0.031	49.922	0.149	0.149	0.000	0.000	0.000	0.000
113	B	174	GLU	-1	-0.913	-0.950	51.854	5.385	5.385	0.000	0.000	0.000	0.000
114	B	175	LYS	1	0.905	0.944	51.348	-5.786	-5.786	0.000	0.000	0.000	0.000
115	B	176	GLY	0	0.016	0.017	56.794	-0.073	-0.073	0.000	0.000	0.000	0.000
116	B	177	ASP	-1	-0.807	-0.901	60.096	4.828	4.828	0.000	0.000	0.000	0.000
117	B	178	LEU	0	-0.013	-0.005	59.638	-0.068	-0.068	0.000	0.000	0.000	0.000
118	B	179	VAL	0	-0.006	-0.007	54.792	0.081	0.081	0.000	0.000	0.000	0.000
119	B	180	THR	0	-0.048	-0.018	52.503	-0.042	-0.042	0.000	0.000	0.000	0.000
120	B	181	LEU	0	-0.020	-0.020	52.347	0.086	0.086	0.000	0.000	0.000	0.000
121	B	182	SER	0	-0.027	-0.052	48.021	0.013	0.013	0.000	0.000	0.000	0.000
122	B	183	LEU	0	0.086	0.050	49.648	-0.071	-0.071	0.000	0.000	0.000	0.000
123	B	184	ILE	0	-0.005	0.007	44.195	-0.062	-0.062	0.000	0.000	0.000	0.000
124	B	185	GLU	-1	-0.758	-0.847	48.430	6.139	6.139	0.000	0.000	0.000	0.000
125	B	186	SER	0	-0.012	-0.026	49.982	-0.138	-0.138	0.000	0.000	0.000	0.000
126	B	187	LEU	0	0.001	0.002	49.873	-0.102	-0.102	0.000	0.000	0.000	0.000
127	B	188	TYR	0	0.065	0.033	49.829	-0.026	-0.026	0.000	0.000	0.000	0.000
128	B	189	LEU	0	0.014	0.004	51.918	-0.088	-0.088	0.000	0.000	0.000	0.000
129	B	190	LEU	0	-0.034	-0.008	55.106	-0.109	-0.109	0.000	0.000	0.000	0.000
130	B	191	ASP	-1	-0.784	-0.831	53.001	5.636	5.636	0.000	0.000	0.000	0.000
131	B	192	LEU	0	-0.052	-0.022	53.122	-0.022	-0.022	0.000	0.000	0.000	0.000
132	B	193	GLY	0	-0.032	-0.006	56.699	-0.079	-0.079	0.000	0.000	0.000	0.000
133	B	194	LYS	1	0.777	0.888	57.979	-5.090	-5.090	0.000	0.000	0.000	0.000
134	B	195	LEU	0	-0.032	-0.002	56.585	-0.038	-0.038	0.000	0.000	0.000	0.000
135	B	196	ASN	0	-0.025	-0.020	59.828	0.012	0.012	0.000	0.000	0.000	0.000
136	B	197	LEU	0	-0.024	-0.003	58.204	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	198	LEU	0	0.024	-0.001	61.991	-0.047	-0.047	0.000	0.000	0.000	0.000
138	B	199	ASN	0	-0.025	-0.013	61.618	-0.036	-0.036	0.000	0.000	0.000	0.000
139	B	200	ALA	0	-0.029	-0.012	60.069	0.025	0.025	0.000	0.000	0.000	0.000
140	B	201	ASP	-1	-0.789	-0.880	60.916	5.052	5.052	0.000	0.000	0.000	0.000
141	B	202	ARG	1	0.834	0.856	52.209	-5.600	-5.600	0.000	0.000	0.000	0.000
142	B	203	GLU	-1	-0.959	-0.971	56.448	5.384	5.384	0.000	0.000	0.000	0.000
143	B	204	GLU	-1	-0.815	-0.891	56.516	5.450	5.450	0.000	0.000	0.000	0.000
144	B	205	LEU	0	-0.002	0.000	53.757	0.104	0.104	0.000	0.000	0.000	0.000
145	B	206	VAL	0	-0.020	-0.018	50.982	0.137	0.137	0.000	0.000	0.000	0.000
146	B	207	LYS	1	0.830	0.903	51.514	-5.534	-5.534	0.000	0.000	0.000	0.000
147	B	208	ARG	1	0.858	0.921	52.090	-5.384	-5.384	0.000	0.000	0.000	0.000
148	B	209	ALA	0	-0.005	-0.013	48.861	0.115	0.115	0.000	0.000	0.000	0.000
149	B	210	ARG	1	0.786	0.844	47.454	-6.026	-6.026	0.000	0.000	0.000	0.000
150	B	211	GLU	-1	-0.899	-0.919	47.415	5.864	5.864	0.000	0.000	0.000	0.000
151	B	212	VAL	0	-0.044	-0.012	46.769	0.110	0.110	0.000	0.000	0.000	0.000
152	B	213	GLU	-1	-0.883	-0.919	43.762	7.011	7.011	0.000	0.000	0.000	0.000
153	B	214	ARG	1	0.970	0.981	36.712	-7.850	-7.850	0.000	0.000	0.000	0.000
154	B	215	ASN	0	-0.055	-0.055	37.454	0.010	0.010	0.000	0.000	0.000	0.000
155	B	216	PHE	0	0.083	0.048	41.295	0.055	0.055	0.000	0.000	0.000	0.000
156	B	217	ASP	-1	-0.791	-0.859	44.269	6.464	6.464	0.000	0.000	0.000	0.000
157	B	218	ARG	1	0.781	0.852	36.400	-7.816	-7.816	0.000	0.000	0.000	0.000
158	B	219	ARG	1	0.800	0.865	40.328	-7.160	-7.160	0.000	0.000	0.000	0.000
159	B	220	TYR	0	-0.010	-0.049	41.523	0.000	0.000	0.000	0.000	0.000	0.000
160	B	221	GLU	-1	-0.849	-0.907	41.833	7.134	7.134	0.000	0.000	0.000	0.000
161	B	222	VAL	0	-0.051	-0.028	37.895	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	223	TYR	0	0.027	0.019	41.051	-0.030	-0.030	0.000	0.000	0.000	0.000
163	B	224	ARG	1	0.860	0.915	43.470	-6.163	-6.163	0.000	0.000	0.000	0.000
164	B	225	ASN	0	0.017	0.031	40.724	0.106	0.106	0.000	0.000	0.000	0.000
165	B	226	LEU	0	-0.038	-0.023	38.562	0.001	0.001	0.000	0.000	0.000	0.000
166	B	227	LYS	1	0.822	0.896	42.669	-6.237	-6.237	0.000	0.000	0.000	0.000
167	B	228	GLU	-1	-0.846	-0.906	45.953	6.279	6.279	0.000	0.000	0.000	0.000
168	B	229	ARG	1	0.813	0.914	38.866	-7.460	-7.460	0.000	0.000	0.000	0.000
169	B	230	GLY	0	0.053	0.035	44.643	0.042	0.042	0.000	0.000	0.000	0.000
170	B	231	PHE	0	-0.038	-0.009	39.646	0.035	0.035	0.000	0.000	0.000	0.000
171	B	232	VAL	0	-0.005	0.007	44.718	-0.124	-0.124	0.000	0.000	0.000	0.000
172	B	233	VAL	0	0.029	0.015	41.958	0.184	0.184	0.000	0.000	0.000	0.000
173	B	234	LYS	1	0.820	0.891	42.937	-6.419	-6.419	0.000	0.000	0.000	0.000
174	B	235	THR	0	0.019	0.009	42.093	0.250	0.250	0.000	0.000	0.000	0.000
175	B	236	GLY	0	0.054	0.035	38.330	-0.043	-0.043	0.000	0.000	0.000	0.000
176	B	237	PHE	0	0.024	0.007	37.893	0.154	0.154	0.000	0.000	0.000	0.000
177	B	238	LYS	1	0.949	0.967	38.181	-6.763	-6.763	0.000	0.000	0.000	0.000
178	B	239	PHE	0	-0.034	-0.008	34.771	0.034	0.034	0.000	0.000	0.000	0.000
179	B	240	GLY	0	-0.040	-0.021	33.803	0.274	0.274	0.000	0.000	0.000	0.000
180	B	241	SER	0	0.016	0.030	33.837	0.126	0.126	0.000	0.000	0.000	0.000
181	B	242	GLU	-1	-0.907	-0.946	35.106	7.644	7.644	0.000	0.000	0.000	0.000
182	B	243	PHE	0	0.003	-0.016	37.412	-0.257	-0.257	0.000	0.000	0.000	0.000
183	B	244	ARG	1	0.835	0.914	37.476	-6.680	-6.680	0.000	0.000	0.000	0.000
184	B	245	VAL	0	-0.010	-0.007	38.505	-0.221	-0.221	0.000	0.000	0.000	0.000
185	B	246	TYR	0	-0.037	-0.039	39.744	0.171	0.171	0.000	0.000	0.000	0.000
186	B	247	ARG	1	0.901	0.937	37.408	-7.604	-7.604	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.854	0.936	43.219	-6.126	-6.126	0.000	0.000	0.000	0.000
188	B	249	VAL	0	-0.064	-0.031	46.117	0.116	0.116	0.000	0.000	0.000	0.000
189	B	250	GLU	-1	-0.851	-0.900	48.545	5.802	5.802	0.000	0.000	0.000	0.000
190	B	251	SER	0	0.001	-0.027	50.815	-0.165	-0.165	0.000	0.000	0.000	0.000
191	B	252	VAL	0	0.032	0.017	50.413	0.125	0.125	0.000	0.000	0.000	0.000
192	B	253	ASP	-1	-0.900	-0.919	49.440	5.952	5.952	0.000	0.000	0.000	0.000
193	B	254	ASP	-1	-0.806	-0.916	46.494	6.360	6.360	0.000	0.000	0.000	0.000
194	B	255	LEU	0	-0.018	-0.013	45.164	0.193	0.193	0.000	0.000	0.000	0.000
195	B	256	PRO	0	-0.077	-0.026	42.955	0.165	0.165	0.000	0.000	0.000	0.000
196	B	257	HIS	0	-0.016	-0.011	40.840	0.377	0.377	0.000	0.000	0.000	0.000
197	B	258	SER	0	0.042	0.043	38.610	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	259	GLU	-1	-0.765	-0.876	37.126	7.489	7.489	0.000	0.000	0.000	0.000
199	B	260	TYR	0	-0.038	-0.020	33.828	0.337	0.337	0.000	0.000	0.000	0.000
200	B	261	LEU	0	-0.017	0.001	32.768	-0.214	-0.214	0.000	0.000	0.000	0.000
201	B	262	VAL	0	-0.025	-0.013	33.308	0.231	0.231	0.000	0.000	0.000	0.000
202	B	263	ASP	-1	-0.763	-0.898	30.619	9.129	9.129	0.000	0.000	0.000	0.000
203	B	264	ILE	0	-0.003	-0.007	33.227	0.035	0.035	0.000	0.000	0.000	0.000
204	B	265	ALA	0	-0.058	-0.010	28.949	0.111	0.111	0.000	0.000	0.000	0.000
205	B	266	ASP	-1	-0.788	-0.892	30.982	8.395	8.395	0.000	0.000	0.000	0.000
206	B	267	SER	0	0.024	0.006	30.327	0.195	0.195	0.000	0.000	0.000	0.000
207	B	268	ARG	1	0.862	0.937	29.243	-9.241	-9.241	0.000	0.000	0.000	0.000
208	B	269	GLU	-1	-0.794	-0.887	23.538	12.155	12.155	0.000	0.000	0.000	0.000
209	B	270	ILE	0	-0.047	-0.023	23.947	-0.116	-0.116	0.000	0.000	0.000	0.000
210	B	271	ARG	1	0.866	0.890	21.473	-11.294	-11.294	0.000	0.000	0.000	0.000
211	B	272	LEU	0	0.059	0.030	16.062	-0.405	-0.405	0.000	0.000	0.000	0.000
212	B	273	ILE	0	0.052	0.028	19.245	-0.261	-0.261	0.000	0.000	0.000	0.000
213	B	274	ASP	-1	-0.819	-0.880	20.474	11.062	11.062	0.000	0.000	0.000	0.000
214	B	275	LEU	0	0.024	0.025	20.359	-0.353	-0.353	0.000	0.000	0.000	0.000
215	B	276	ALA	0	0.002	0.001	19.808	-0.311	-0.311	0.000	0.000	0.000	0.000
216	B	277	ARG	1	0.933	0.969	21.884	-11.143	-11.143	0.000	0.000	0.000	0.000
217	B	278	ALA	0	0.034	0.008	25.050	-0.336	-0.336	0.000	0.000	0.000	0.000
218	B	279	VAL	0	-0.004	0.004	23.390	-0.296	-0.296	0.000	0.000	0.000	0.000
219	B	280	ARG	1	0.958	0.980	21.613	-12.460	-12.460	0.000	0.000	0.000	0.000
220	B	281	LEU	0	0.014	0.018	25.775	-0.245	-0.245	0.000	0.000	0.000	0.000
221	B	282	ALA	0	0.066	0.024	29.029	-0.272	-0.272	0.000	0.000	0.000	0.000
222	B	283	GLN	0	0.020	0.013	24.217	0.042	0.042	0.000	0.000	0.000	0.000
223	B	284	ASN	0	-0.099	-0.063	27.624	-0.283	-0.283	0.000	0.000	0.000	0.000
224	B	285	VAL	0	-0.056	-0.018	30.775	-0.242	-0.242	0.000	0.000	0.000	0.000
225	B	286	ARG	1	0.891	0.957	32.359	-8.559	-8.559	0.000	0.000	0.000	0.000
226	B	287	LYS	1	0.804	0.918	32.376	-8.050	-8.050	0.000	0.000	0.000	0.000
227	B	288	ARG	1	0.905	0.940	30.577	-8.624	-8.624	0.000	0.000	0.000	0.000
228	B	289	MET	0	0.007	0.007	27.852	-0.277	-0.277	0.000	0.000	0.000	0.000
229	B	290	VAL	0	0.033	0.023	29.050	0.248	0.248	0.000	0.000	0.000	0.000
230	B	291	PHE	0	0.008	-0.002	26.485	-0.069	-0.069	0.000	0.000	0.000	0.000
231	B	292	ALA	0	0.028	0.010	30.742	-0.011	-0.011	0.000	0.000	0.000	0.000
232	B	293	TYR	0	0.022	-0.005	30.832	0.179	0.179	0.000	0.000	0.000	0.000
233	B	294	GLY	0	0.040	0.025	33.089	-0.072	-0.072	0.000	0.000	0.000	0.000
234	B	295	LYS	1	0.917	0.955	36.468	-7.681	-7.681	0.000	0.000	0.000	0.000
235	B	296	ASN	0	-0.026	-0.004	33.698	-0.353	-0.353	0.000	0.000	0.000	0.000
236	B	297	TYR	0	0.017	-0.019	32.752	0.022	0.022	0.000	0.000	0.000	0.000
237	B	298	LEU	0	0.015	0.013	25.672	0.049	0.049	0.000	0.000	0.000	0.000
238	B	299	CYS	0	-0.098	-0.034	28.157	-0.064	-0.064	0.000	0.000	0.000	0.000
239	B	300	PHE	0	0.035	-0.002	21.704	0.387	0.387	0.000	0.000	0.000	0.000
240	B	301	GLU	-1	-0.811	-0.869	23.704	10.033	10.033	0.000	0.000	0.000	0.000
241	B	302	ARG	1	0.930	0.967	19.376	-12.900	-12.900	0.000	0.000	0.000	0.000
242	B	303	VAL	0	-0.027	-0.001	19.423	-0.482	-0.482	0.000	0.000	0.000	0.000
243	B	304	LYS	1	0.968	0.968	19.280	-11.836	-11.836	0.000	0.000	0.000	0.000
244	B	305	VAL	0	0.013	0.038	15.298	-0.331	-0.331	0.000	0.000	0.000	0.000

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