FMO DATABASE

FMODB ID: VR7R1

Calculation Name: 3L2O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L2O

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UKT5

Base Structure: X-ray

Registration Date: 2023-06-20

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3623183.994278
FMO2-HF: Nuclear repulsion	3510515.233812
FMO2-HF: Total energy	-112668.760466
FMO2-MP2: Total energy	-112993.421975

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:55:ALA)

Summations of interaction energy for fragment #1(B:55:ALA)

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.
-2.285	1.327	0.867	-1.594	-2.887	-0.001

Interaction energy analysis for fragmet #1(B:55:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	B	57	SER	0	0.006	0.021	3.500	-1.733	0.243	-0.006	-0.973	-0.997	0.001
4	B	58	THR	0	0.070	0.013	3.955	-0.839	-0.621	0.001	-0.066	-0.153	0.000
5	B	59	LEU	0	0.014	0.014	6.500	-0.052	-0.052	0.000	0.000	0.000	0.000
6	B	60	THR	0	0.019	-0.002	2.586	-0.315	0.243	0.330	-0.224	-0.665	-0.001
7	B	61	ARG	1	0.910	0.959	2.444	1.124	1.931	0.542	-0.316	-1.033	-0.001
8	B	62	LEU	0	-0.047	0.001	4.465	0.163	0.216	0.000	-0.015	-0.039	0.000
9	B	63	PRO	0	0.015	0.012	7.829	-0.082	-0.082	0.000	0.000	0.000	0.000
10	B	64	ILE	0	0.066	0.039	10.118	0.034	0.034	0.000	0.000	0.000	0.000
11	B	65	ASP	-1	-0.839	-0.922	11.171	-0.416	-0.416	0.000	0.000	0.000	0.000
12	B	66	VAL	0	0.011	-0.004	12.400	0.034	0.034	0.000	0.000	0.000	0.000
13	B	67	GLN	0	-0.042	-0.002	6.085	0.111	0.111	0.000	0.000	0.000	0.000
14	B	68	LEU	0	0.032	0.015	11.812	0.047	0.047	0.000	0.000	0.000	0.000
15	B	69	TYR	0	0.004	0.006	14.865	0.046	0.046	0.000	0.000	0.000	0.000
16	B	70	ILE	0	-0.040	-0.012	12.407	0.029	0.029	0.000	0.000	0.000	0.000
17	B	71	LEU	0	-0.012	-0.019	12.820	0.032	0.032	0.000	0.000	0.000	0.000
18	B	72	SER	0	-0.039	-0.024	16.407	0.037	0.037	0.000	0.000	0.000	0.000
19	B	73	PHE	0	-0.036	-0.028	19.168	0.026	0.026	0.000	0.000	0.000	0.000
20	B	74	LEU	0	-0.048	-0.003	16.195	0.012	0.012	0.000	0.000	0.000	0.000
21	B	75	SER	0	-0.013	-0.031	20.730	0.010	0.010	0.000	0.000	0.000	0.000
22	B	76	PRO	0	0.063	-0.001	21.409	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	77	HIS	0	-0.010	0.014	21.921	0.008	0.008	0.000	0.000	0.000	0.000
24	B	78	ASP	-1	-0.819	-0.888	19.420	-0.126	-0.126	0.000	0.000	0.000	0.000
25	B	79	LEU	0	0.010	0.008	16.547	-0.012	-0.012	0.000	0.000	0.000	0.000
26	B	80	CYS	0	-0.003	0.002	17.086	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	81	GLN	0	-0.002	0.005	18.153	0.007	0.007	0.000	0.000	0.000	0.000
28	B	82	LEU	0	-0.006	0.006	11.102	0.007	0.007	0.000	0.000	0.000	0.000
29	B	83	GLY	0	0.046	0.035	13.170	-0.010	-0.010	0.000	0.000	0.000	0.000
30	B	84	SER	0	-0.037	-0.031	14.557	0.027	0.027	0.000	0.000	0.000	0.000
31	B	85	THR	0	-0.130	-0.072	11.077	0.017	0.017	0.000	0.000	0.000	0.000
32	B	86	ASN	0	0.002	0.000	11.092	0.025	0.025	0.000	0.000	0.000	0.000
33	B	87	HIS	0	-0.006	-0.014	6.440	-0.066	-0.066	0.000	0.000	0.000	0.000
34	B	88	TYR	0	0.019	-0.018	6.332	-0.066	-0.066	0.000	0.000	0.000	0.000
35	B	89	TRP	0	0.026	0.009	6.236	-0.041	-0.041	0.000	0.000	0.000	0.000
36	B	90	ASN	0	-0.039	-0.017	10.342	0.024	0.024	0.000	0.000	0.000	0.000
37	B	91	GLU	-1	-0.900	-0.937	11.662	-0.123	-0.123	0.000	0.000	0.000	0.000
38	B	92	THR	0	-0.015	-0.033	9.950	0.009	0.009	0.000	0.000	0.000	0.000
39	B	93	VAL	0	-0.033	-0.006	12.822	0.008	0.008	0.000	0.000	0.000	0.000
40	B	94	ARG	1	0.871	0.940	15.261	0.143	0.143	0.000	0.000	0.000	0.000
41	B	95	ASP	-1	-0.795	-0.898	15.110	-0.268	-0.268	0.000	0.000	0.000	0.000
42	B	96	PRO	0	0.009	-0.001	17.076	0.014	0.014	0.000	0.000	0.000	0.000
43	B	97	ILE	0	0.016	0.002	18.062	0.017	0.017	0.000	0.000	0.000	0.000
44	B	98	LEU	0	-0.049	-0.009	16.485	0.011	0.011	0.000	0.000	0.000	0.000
45	B	99	TRP	0	-0.003	-0.022	19.319	0.023	0.023	0.000	0.000	0.000	0.000
46	B	100	ARG	1	0.816	0.909	22.504	0.140	0.140	0.000	0.000	0.000	0.000
47	B	101	TYR	0	-0.064	-0.027	22.119	0.014	0.014	0.000	0.000	0.000	0.000
48	B	102	PHE	0	-0.030	-0.028	20.351	0.009	0.009	0.000	0.000	0.000	0.000
49	B	103	LEU	0	0.008	0.022	25.390	0.009	0.009	0.000	0.000	0.000	0.000
50	B	104	LEU	0	-0.059	-0.024	27.887	0.008	0.008	0.000	0.000	0.000	0.000
51	B	105	ARG	1	0.785	0.866	23.979	0.139	0.139	0.000	0.000	0.000	0.000
52	B	106	ASP	-1	-0.724	-0.803	27.946	-0.108	-0.108	0.000	0.000	0.000	0.000
53	B	107	LEU	0	0.070	0.054	31.087	0.006	0.006	0.000	0.000	0.000	0.000
54	B	108	PRO	0	-0.081	-0.049	32.843	0.005	0.005	0.000	0.000	0.000	0.000
55	B	109	SER	0	-0.109	-0.063	33.961	0.003	0.003	0.000	0.000	0.000	0.000
56	B	110	TRP	0	0.040	0.016	30.278	0.004	0.004	0.000	0.000	0.000	0.000
57	B	111	SER	0	0.000	0.007	37.306	0.001	0.001	0.000	0.000	0.000	0.000
58	B	112	SER	0	-0.094	-0.069	40.194	0.004	0.004	0.000	0.000	0.000	0.000
59	B	113	VAL	0	0.025	0.022	38.952	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	114	ASP	-1	-0.810	-0.887	41.037	-0.039	-0.039	0.000	0.000	0.000	0.000
61	B	115	TRP	0	-0.025	-0.026	41.740	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	116	LYS	1	0.885	0.949	38.643	0.037	0.037	0.000	0.000	0.000	0.000
63	B	117	SER	0	0.005	-0.016	37.332	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	118	LEU	0	-0.045	-0.021	36.970	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	119	PRO	0	-0.044	-0.025	34.291	0.001	0.001	0.000	0.000	0.000	0.000
66	B	120	ASP	-1	-0.876	-0.931	35.007	-0.054	-0.054	0.000	0.000	0.000	0.000
67	B	121	LEU	0	-0.032	-0.029	36.002	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	122	GLU	-1	-0.741	-0.866	35.514	-0.080	-0.080	0.000	0.000	0.000	0.000
69	B	123	ILE	0	-0.067	-0.032	35.362	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	124	LEU	0	0.036	0.017	33.246	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	125	LYS	1	0.809	0.906	30.491	0.079	0.079	0.000	0.000	0.000	0.000
72	B	126	LYS	1	0.878	0.937	30.688	0.080	0.080	0.000	0.000	0.000	0.000
73	B	127	PRO	0	0.007	0.050	30.164	0.002	0.002	0.000	0.000	0.000	0.000
74	B	128	ILE	0	-0.055	-0.031	27.633	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	129	SER	0	-0.059	-0.043	23.571	0.003	0.003	0.000	0.000	0.000	0.000
76	B	130	GLU	-1	-0.963	-0.987	24.121	-0.130	-0.130	0.000	0.000	0.000	0.000
77	B	131	VAL	0	0.000	0.006	26.403	0.008	0.008	0.000	0.000	0.000	0.000
78	B	132	THR	-1	-0.763	-0.890	29.683	-0.090	-0.090	0.000	0.000	0.000	0.000
79	B	133	ASP	-1	-0.840	-0.911	28.577	-0.101	-0.101	0.000	0.000	0.000	0.000
80	B	134	GLY	0	-0.004	-0.021	29.847	0.007	0.007	0.000	0.000	0.000	0.000
81	B	135	ALA	0	-0.076	-0.036	27.842	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	136	PHE	0	0.027	0.023	27.837	0.006	0.006	0.000	0.000	0.000	0.000
83	B	137	PHE	0	-0.052	-0.010	23.041	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	138	ASP	-1	-0.781	-0.898	23.659	-0.101	-0.101	0.000	0.000	0.000	0.000
85	B	139	TYR	0	-0.020	-0.042	23.641	0.002	0.002	0.000	0.000	0.000	0.000
86	B	140	MET	0	-0.030	-0.002	22.083	0.000	0.000	0.000	0.000	0.000	0.000
87	B	141	ALA	0	-0.010	-0.015	24.660	0.006	0.006	0.000	0.000	0.000	0.000
88	B	142	VAL	0	0.036	0.010	27.824	0.004	0.004	0.000	0.000	0.000	0.000
89	B	143	TYR	0	-0.046	-0.064	26.984	0.006	0.006	0.000	0.000	0.000	0.000
90	B	144	ARG	1	0.809	0.877	26.449	0.068	0.068	0.000	0.000	0.000	0.000
91	B	145	MET	0	-0.023	0.010	30.108	0.005	0.005	0.000	0.000	0.000	0.000
92	B	146	CYS	0	-0.044	-0.012	32.655	0.002	0.002	0.000	0.000	0.000	0.000
93	B	147	CYS	0	-0.040	0.007	31.317	0.002	0.002	0.000	0.000	0.000	0.000
94	B	148	PRO	0	0.012	-0.004	33.462	0.003	0.003	0.000	0.000	0.000	0.000
95	B	149	TYR	0	-0.030	-0.009	31.413	0.003	0.003	0.000	0.000	0.000	0.000
96	B	171	LEU	0	-0.085	-0.042	29.322	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	172	ILE	0	0.105	0.064	33.341	0.001	0.001	0.000	0.000	0.000	0.000
98	B	173	ILE	0	-0.016	0.000	31.082	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	174	GLN	0	-0.001	-0.001	31.858	0.000	0.000	0.000	0.000	0.000	0.000
100	B	175	ASN	0	-0.018	-0.029	33.388	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	176	GLU	-1	-0.859	-0.914	35.486	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	177	PRO	0	-0.012	0.014	37.820	0.001	0.001	0.000	0.000	0.000	0.000
103	B	178	ARG	1	0.809	0.885	37.284	0.014	0.014	0.000	0.000	0.000	0.000
104	B	179	PHE	0	0.040	0.007	41.277	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	180	ALA	0	0.001	0.008	45.027	0.002	0.002	0.000	0.000	0.000	0.000
106	B	181	MET	0	-0.027	-0.007	46.949	0.000	0.000	0.000	0.000	0.000	0.000
107	B	182	PHE	0	-0.015	-0.017	50.040	0.001	0.001	0.000	0.000	0.000	0.000
108	B	183	GLY	0	0.066	0.034	52.875	0.000	0.000	0.000	0.000	0.000	0.000
109	B	184	PRO	0	0.032	0.021	56.717	0.001	0.001	0.000	0.000	0.000	0.000
110	B	185	GLY	0	-0.011	-0.010	59.612	0.001	0.001	0.000	0.000	0.000	0.000
111	B	186	LEU	0	-0.024	-0.013	53.051	0.000	0.000	0.000	0.000	0.000	0.000
112	B	187	GLU	-1	-0.973	-0.997	56.986	0.002	0.002	0.000	0.000	0.000	0.000
113	B	188	GLU	-1	-0.872	-0.923	59.540	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	189	LEU	0	-0.070	-0.014	60.368	0.000	0.000	0.000	0.000	0.000	0.000
115	B	190	ASN	0	-0.031	-0.023	62.374	0.001	0.001	0.000	0.000	0.000	0.000
116	B	191	THR	0	-0.005	0.003	60.010	0.001	0.001	0.000	0.000	0.000	0.000
117	B	192	SER	0	-0.016	-0.012	56.742	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	193	LEU	0	0.080	0.017	54.773	0.000	0.000	0.000	0.000	0.000	0.000
119	B	194	VAL	0	0.010	0.007	50.777	0.000	0.000	0.000	0.000	0.000	0.000
120	B	195	LEU	0	0.001	0.001	52.293	0.001	0.001	0.000	0.000	0.000	0.000
121	B	196	SER	0	0.020	0.012	53.950	0.001	0.001	0.000	0.000	0.000	0.000
122	B	197	LEU	0	0.001	0.000	50.547	0.000	0.000	0.000	0.000	0.000	0.000
123	B	198	MET	0	-0.054	-0.037	47.755	0.000	0.000	0.000	0.000	0.000	0.000
124	B	199	SER	0	-0.068	-0.033	49.838	0.001	0.001	0.000	0.000	0.000	0.000
125	B	200	SER	0	0.009	0.014	51.066	0.000	0.000	0.000	0.000	0.000	0.000
126	B	201	GLU	-1	-0.912	-0.972	49.836	0.008	0.008	0.000	0.000	0.000	0.000
127	B	202	GLU	-1	-0.989	-0.991	48.843	0.000	0.000	0.000	0.000	0.000	0.000
128	B	203	LEU	0	-0.028	-0.010	47.554	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	204	CYS	0	-0.034	-0.007	43.415	0.000	0.000	0.000	0.000	0.000	0.000
130	B	205	PRO	0	0.025	0.040	43.767	0.000	0.000	0.000	0.000	0.000	0.000
131	B	206	THR	0	-0.024	-0.025	40.427	0.002	0.002	0.000	0.000	0.000	0.000
132	B	207	ALA	0	-0.032	-0.016	39.996	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	208	GLY	0	0.029	0.021	38.263	0.000	0.000	0.000	0.000	0.000	0.000
134	B	209	LEU	0	0.003	-0.004	32.225	0.003	0.003	0.000	0.000	0.000	0.000
135	B	210	PRO	0	0.011	0.007	31.978	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	211	GLN	0	-0.022	-0.002	27.151	0.003	0.003	0.000	0.000	0.000	0.000
137	B	212	ARG	1	0.947	0.961	26.770	0.012	0.012	0.000	0.000	0.000	0.000
138	B	213	GLN	0	0.111	0.064	31.905	0.006	0.006	0.000	0.000	0.000	0.000
139	B	214	ILE	0	-0.052	-0.015	34.643	0.000	0.000	0.000	0.000	0.000	0.000
140	B	215	ASP	-1	-0.783	-0.872	36.044	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	216	GLY	0	-0.063	-0.029	38.670	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	217	ILE	0	-0.011	0.000	40.787	0.001	0.001	0.000	0.000	0.000	0.000
143	B	218	GLY	0	0.020	0.009	40.901	0.002	0.002	0.000	0.000	0.000	0.000
144	B	219	SER	0	-0.019	-0.031	36.242	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	220	GLY	0	0.017	0.021	39.067	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	221	VAL	0	-0.036	-0.024	41.736	0.002	0.002	0.000	0.000	0.000	0.000
147	B	222	ASN	0	0.017	0.020	37.345	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	223	PHE	0	0.037	0.014	41.535	0.002	0.002	0.000	0.000	0.000	0.000
149	B	224	GLN	0	-0.018	-0.025	40.255	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	225	LEU	0	0.052	0.037	43.621	0.001	0.001	0.000	0.000	0.000	0.000
151	B	226	ASN	0	-0.008	-0.015	45.421	0.000	0.000	0.000	0.000	0.000	0.000
152	B	227	ASN	0	-0.045	-0.025	42.990	0.000	0.000	0.000	0.000	0.000	0.000
153	B	228	GLN	0	-0.025	-0.008	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	229	HIS	0	0.056	0.035	40.722	0.000	0.000	0.000	0.000	0.000	0.000
155	B	230	LYS	1	0.811	0.899	37.038	0.012	0.012	0.000	0.000	0.000	0.000
156	B	231	PHE	0	0.041	0.021	40.575	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	232	ASN	0	-0.027	-0.021	39.359	0.001	0.001	0.000	0.000	0.000	0.000
158	B	233	ILE	0	0.027	0.015	41.495	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	234	LEU	0	-0.020	-0.008	41.084	0.002	0.002	0.000	0.000	0.000	0.000
160	B	235	ILE	0	0.012	0.003	44.892	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	236	LEU	0	-0.015	-0.011	46.176	0.001	0.001	0.000	0.000	0.000	0.000
162	B	237	TYR	0	0.004	-0.010	49.607	0.000	0.000	0.000	0.000	0.000	0.000
163	B	238	SER	0	-0.026	0.001	51.699	0.000	0.000	0.000	0.000	0.000	0.000
164	B	239	THR	0	0.027	0.009	51.346	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	240	THR	0	-0.038	-0.016	52.309	0.000	0.000	0.000	0.000	0.000	0.000
166	B	241	ARG	1	0.844	0.924	50.877	0.010	0.010	0.000	0.000	0.000	0.000
167	B	272	ARG	1	1.018	1.008	55.697	0.011	0.011	0.000	0.000	0.000	0.000
168	B	273	TYR	0	-0.018	-0.026	53.374	0.001	0.001	0.000	0.000	0.000	0.000
169	B	274	SER	0	0.046	0.033	55.161	0.000	0.000	0.000	0.000	0.000	0.000
170	B	275	VAL	0	0.044	0.029	50.038	0.001	0.001	0.000	0.000	0.000	0.000
171	B	276	ILE	0	0.012	0.030	47.797	0.000	0.000	0.000	0.000	0.000	0.000
172	B	277	PRO	0	0.034	0.009	44.986	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	278	GLN	0	-0.007	-0.012	43.177	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	279	ILE	0	0.039	0.014	43.913	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	280	GLN	0	-0.021	-0.007	45.397	0.000	0.000	0.000	0.000	0.000	0.000
176	B	281	LYS	1	0.902	0.940	35.867	0.013	0.013	0.000	0.000	0.000	0.000
177	B	282	VAL	0	-0.017	-0.003	41.304	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	283	CYS	0	-0.045	-0.029	43.182	0.000	0.000	0.000	0.000	0.000	0.000
179	B	284	GLU	-1	-0.962	-0.978	39.294	-0.028	-0.028	0.000	0.000	0.000	0.000
180	B	285	VAL	0	-0.066	-0.030	36.655	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	286	VAL	0	-0.029	-0.016	39.492	0.001	0.001	0.000	0.000	0.000	0.000
182	B	287	ASP	-1	-0.779	-0.870	40.289	-0.025	-0.025	0.000	0.000	0.000	0.000
183	B	288	GLY	0	0.028	0.001	43.027	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	289	PHE	0	-0.038	-0.022	46.718	0.001	0.001	0.000	0.000	0.000	0.000
185	B	290	ILE	0	0.032	0.007	48.622	0.000	0.000	0.000	0.000	0.000	0.000
186	B	291	TYR	0	-0.038	-0.059	51.872	0.001	0.001	0.000	0.000	0.000	0.000
187	B	292	VAL	0	0.017	-0.001	54.645	0.000	0.000	0.000	0.000	0.000	0.000
188	B	293	ALA	0	0.026	0.022	57.255	0.000	0.000	0.000	0.000	0.000	0.000
189	B	294	ASN	0	-0.028	-0.023	60.820	0.000	0.000	0.000	0.000	0.000	0.000
190	B	295	ALA	0	0.030	0.005	63.645	0.000	0.000	0.000	0.000	0.000	0.000
191	B	296	GLU	-1	-0.701	-0.807	65.966	0.000	0.000	0.000	0.000	0.000	0.000
192	B	297	ALA	0	0.002	0.000	68.581	0.000	0.000	0.000	0.000	0.000	0.000
193	B	298	HIS	0	-0.165	-0.116	69.455	0.000	0.000	0.000	0.000	0.000	0.000
194	B	299	LYS	1	0.854	0.932	65.785	0.003	0.003	0.000	0.000	0.000	0.000
195	B	300	ARG	1	0.797	0.860	70.316	0.003	0.003	0.000	0.000	0.000	0.000
196	B	301	HIS	1	0.862	0.915	65.270	0.005	0.005	0.000	0.000	0.000	0.000
197	B	302	GLU	-1	-0.773	-0.836	66.905	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	303	TRP	0	0.016	-0.016	65.164	0.000	0.000	0.000	0.000	0.000	0.000
199	B	304	GLN	0	0.001	0.006	64.849	0.000	0.000	0.000	0.000	0.000	0.000
200	B	305	ASP	-1	-0.871	-0.919	63.383	-0.007	-0.007	0.000	0.000	0.000	0.000
201	B	306	GLU	-1	-0.796	-0.866	61.084	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	307	PHE	0	0.031	0.013	59.969	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	308	SER	0	-0.029	-0.036	59.452	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	309	HIS	0	-0.042	-0.027	55.935	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	310	ILE	0	0.009	0.004	55.603	0.000	0.000	0.000	0.000	0.000	0.000
206	B	311	MET	0	-0.048	-0.026	54.578	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	312	ALA	0	-0.050	-0.022	54.225	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	313	MET	0	-0.035	0.000	49.961	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	314	THR	0	-0.002	-0.007	49.757	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	315	ASP	-1	-0.848	-0.912	50.347	-0.019	-0.019	0.000	0.000	0.000	0.000
211	B	316	PRO	0	0.005	-0.002	48.624	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	317	ALA	0	-0.029	-0.016	47.630	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	318	PHE	0	0.012	-0.003	44.768	0.000	0.000	0.000	0.000	0.000	0.000
214	B	319	GLY	0	0.040	0.030	42.531	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	320	SER	0	-0.090	-0.053	43.480	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	321	SER	0	-0.004	0.000	44.355	0.001	0.001	0.000	0.000	0.000	0.000
217	B	322	GLY	0	0.019	0.005	46.487	0.001	0.001	0.000	0.000	0.000	0.000
218	B	323	ARG	1	0.826	0.917	44.156	0.023	0.023	0.000	0.000	0.000	0.000
219	B	324	PRO	0	0.020	0.034	47.173	0.001	0.001	0.000	0.000	0.000	0.000
220	B	325	LEU	0	-0.040	-0.028	50.009	0.000	0.000	0.000	0.000	0.000	0.000
221	B	326	LEU	0	0.013	0.036	52.090	0.000	0.000	0.000	0.000	0.000	0.000
222	B	327	VAL	0	-0.024	-0.027	53.878	0.000	0.000	0.000	0.000	0.000	0.000
223	B	328	LEU	0	0.025	0.016	53.997	0.000	0.000	0.000	0.000	0.000	0.000
224	B	329	SER	0	-0.014	-0.021	58.080	0.000	0.000	0.000	0.000	0.000	0.000
225	B	330	CYS	0	0.011	0.006	59.680	0.000	0.000	0.000	0.000	0.000	0.000
226	B	331	ILE	0	-0.043	-0.010	61.780	0.000	0.000	0.000	0.000	0.000	0.000
227	B	332	SER	0	-0.015	-0.043	62.968	0.000	0.000	0.000	0.000	0.000	0.000
228	B	333	GLN	0	0.011	-0.023	63.412	0.001	0.001	0.000	0.000	0.000	0.000
229	B	334	GLY	0	0.037	0.028	65.897	0.000	0.000	0.000	0.000	0.000	0.000
230	B	335	ASP	-1	-0.925	-0.945	67.642	0.000	0.000	0.000	0.000	0.000	0.000
231	B	336	VAL	0	-0.034	-0.006	68.615	0.000	0.000	0.000	0.000	0.000	0.000
232	B	337	LYS	1	0.886	0.938	70.352	0.002	0.002	0.000	0.000	0.000	0.000
233	B	338	ARG	1	0.894	0.937	64.017	0.004	0.004	0.000	0.000	0.000	0.000
234	B	339	MET	0	-0.068	-0.017	68.403	0.000	0.000	0.000	0.000	0.000	0.000
235	B	340	PRO	0	-0.025	-0.018	68.049	0.000	0.000	0.000	0.000	0.000	0.000
236	B	341	CYS	0	0.044	0.025	64.095	0.000	0.000	0.000	0.000	0.000	0.000
237	B	342	PHE	0	0.030	0.005	65.663	0.000	0.000	0.000	0.000	0.000	0.000
238	B	343	TYR	0	-0.035	-0.020	67.628	0.000	0.000	0.000	0.000	0.000	0.000
239	B	344	LEU	0	0.033	0.016	62.728	0.000	0.000	0.000	0.000	0.000	0.000
240	B	345	ALA	0	0.016	0.000	63.688	0.000	0.000	0.000	0.000	0.000	0.000
241	B	346	HIS	0	-0.055	-0.021	64.654	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	347	GLU	-1	-0.870	-0.942	67.656	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	348	LEU	0	-0.035	-0.016	61.314	0.000	0.000	0.000	0.000	0.000	0.000
244	B	349	HIS	0	-0.028	-0.016	63.091	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	350	LEU	0	0.039	0.029	59.403	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	351	ASN	0	-0.009	-0.010	60.767	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	352	LEU	0	-0.033	-0.013	62.144	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	353	LEU	0	-0.017	-0.011	56.819	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	354	ASN	0	-0.129	-0.062	56.512	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	355	HIS	1	0.917	0.987	52.447	0.016	0.016	0.000	0.000	0.000	0.000
251	B	356	PRO	0	0.038	0.016	51.552	0.001	0.001	0.000	0.000	0.000	0.000
252	B	357	TRP	0	-0.009	-0.019	53.597	0.001	0.001	0.000	0.000	0.000	0.000
253	B	358	LEU	0	0.036	0.032	55.699	0.000	0.000	0.000	0.000	0.000	0.000
254	B	359	VAL	0	-0.047	-0.017	57.370	0.001	0.001	0.000	0.000	0.000	0.000
255	B	360	GLN	0	-0.010	0.002	57.040	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	361	ASP	-1	-0.788	-0.880	59.617	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	362	THR	0	-0.032	-0.025	57.542	0.000	0.000	0.000	0.000	0.000	0.000
258	B	363	GLU	-1	-0.863	-0.916	60.346	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	364	ALA	0	-0.020	-0.005	58.780	0.000	0.000	0.000	0.000	0.000	0.000
260	B	365	GLU	-1	-0.908	-0.943	58.936	0.003	0.003	0.000	0.000	0.000	0.000
261	B	366	THR	0	-0.018	-0.021	60.510	0.000	0.000	0.000	0.000	0.000	0.000
262	B	367	LEU	0	-0.004	0.012	54.562	0.000	0.000	0.000	0.000	0.000	0.000
263	B	368	THR	0	0.031	-0.001	57.376	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	369	GLY	0	0.006	-0.002	58.945	0.000	0.000	0.000	0.000	0.000	0.000
265	B	370	PHE	0	-0.001	-0.012	50.324	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	371	LEU	0	0.027	0.020	52.206	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	372	ASN	0	-0.024	-0.015	52.757	0.000	0.000	0.000	0.000	0.000	0.000
268	B	373	GLY	0	0.019	0.004	54.249	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	374	ILE	0	-0.028	-0.017	48.102	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	375	GLU	-1	-0.875	-0.949	49.286	-0.010	-0.010	0.000	0.000	0.000	0.000
271	B	376	TRP	0	-0.038	-0.022	49.951	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	377	ILE	0	-0.031	-0.022	47.957	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	378	LEU	0	-0.059	-0.035	43.921	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	379	GLU	-1	-0.931	-0.949	45.665	-0.020	-0.020	0.000	0.000	0.000	0.000
275	B	380	GLU	-1	-0.969	-0.983	47.330	-0.020	-0.020	0.000	0.000	0.000	0.000
276	B	381	VAL	0	-0.072	-0.048	43.418	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	382	GLU	-1	-0.862	-0.890	41.091	-0.030	-0.030	0.000	0.000	0.000	0.000
278	B	383	SER	0	-0.101	-0.063	38.736	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:55:ALA)