FMO DATABASE

FMODB ID: NNV4Q

Calculation Name: 2R55-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R55

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NSY2

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:

Apendix: None

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2537360.375978
FMO2-HF: Nuclear repulsion	2452624.539446
FMO2-HF: Total energy	-84735.836531
FMO2-MP2: Total energy	-84978.290906

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:2:PHE)

Summations of interaction energy for fragment #1(A:2:PHE)

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.
-10.555	-2.8	2.656	-3.07	-7.342	0.004

Interaction energy analysis for fragmet #1(A:2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.012

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	4	SER	0	0.000	-0.002	3.230	-3.993	-1.677	0.056	-0.895	-1.478	0.000
4	A	5	MET	0	0.006	-0.008	2.653	-1.204	0.113	0.395	-0.491	-1.222	-0.001
5	A	6	ALA	0	0.029	0.029	3.344	-1.444	0.182	0.279	-0.661	-1.244	0.004
6	A	7	ALA	0	0.032	0.009	5.495	-0.405	-0.227	-0.001	-0.013	-0.164	0.000
7	A	8	GLN	0	-0.025	0.009	7.374	0.004	0.004	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.005	-0.008	7.855	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.013	-0.032	8.692	0.041	0.041	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.783	-0.879	10.965	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.015	0.005	13.118	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.045	-0.011	12.752	0.024	0.024	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.042	0.012	15.374	0.022	0.022	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.953	-0.964	17.336	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.817	0.888	17.921	0.277	0.277	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.040	0.019	18.683	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.015	-0.012	21.200	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.015	0.003	23.325	0.014	0.014	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.035	-0.022	21.309	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.758	0.858	25.582	0.078	0.078	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.885	0.943	25.464	0.079	0.079	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.820	-0.881	28.725	-0.098	-0.098	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.025	0.000	30.866	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.016	0.014	33.494	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.009	0.010	32.904	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.011	-0.021	27.352	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.830	0.918	34.185	0.083	0.083	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.038	0.012	35.824	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.089	-0.019	34.953	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.884	0.918	36.488	0.074	0.074	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.868	-0.949	38.055	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.034	0.004	39.738	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.004	-0.016	40.902	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.005	0.018	38.107	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.038	-0.022	33.352	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.020	0.017	34.798	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.025	-0.014	32.396	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.001	0.004	32.557	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	TRP	0	0.017	0.004	30.904	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.782	0.875	26.864	0.123	0.123	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.041	0.024	29.514	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.018	-0.020	23.666	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.012	-0.016	23.260	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.853	-0.911	19.510	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.027	-0.013	21.283	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.004	-0.009	23.665	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.007	0.028	26.383	0.010	0.010	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.010	-0.013	27.837	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.013	0.008	23.734	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.004	-0.031	26.321	0.012	0.012	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.859	0.923	26.771	0.075	0.075	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.004	-0.008	28.445	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.758	-0.861	29.606	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.053	0.014	32.180	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.011	0.020	32.674	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.017	-0.010	30.485	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.029	-0.028	33.957	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.045	0.007	33.385	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.022	-0.013	31.917	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.059	0.020	26.757	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.932	-0.988	25.377	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.796	-0.844	26.534	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.014	-0.019	27.175	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	TRP	0	0.046	0.014	18.071	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.814	-0.904	23.070	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.094	-0.030	23.837	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.012	-0.037	22.250	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.780	0.917	18.690	0.050	0.050	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.002	0.031	14.704	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.012	-0.040	15.161	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.015	0.031	14.851	0.022	0.022	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.011	-0.020	17.226	0.013	0.013	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.026	0.012	18.420	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.033	-0.002	21.756	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.855	0.925	20.571	0.151	0.151	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.030	-0.015	21.886	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.923	0.978	24.370	0.064	0.064	0.000	0.000	0.000	0.000
78	A	79	TRP	0	-0.020	-0.011	25.107	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.741	-0.857	25.137	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.787	-0.852	27.303	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.091	-0.057	26.172	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.009	-0.017	21.750	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.034	-0.027	23.812	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.001	-0.004	21.283	0.010	0.010	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.025	-0.001	15.251	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.852	-0.922	15.090	-0.184	-0.184	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.016	-0.004	11.119	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.024	-0.017	8.721	0.044	0.044	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.024	0.025	2.604	-1.908	-0.769	0.633	-0.572	-1.200	0.002
90	A	91	SER	0	0.011	-0.013	6.594	-0.240	-0.240	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.069	-0.021	2.330	-1.597	-0.467	1.295	-0.435	-1.990	-0.001
92	A	93	THR	0	-0.044	-0.028	4.808	0.232	0.281	-0.001	-0.003	-0.044	0.000
93	A	94	ASP	-1	-0.913	-0.956	7.507	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.015	-0.002	10.436	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.033	-0.003	5.777	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.045	-0.013	7.348	-0.084	-0.084	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.055	0.034	5.163	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.002	0.007	8.130	0.097	0.097	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.795	0.880	11.798	0.208	0.208	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.023	0.009	14.514	0.039	0.039	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.057	-0.021	17.894	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.033	0.034	21.199	0.012	0.012	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.005	0.010	24.207	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.006	-0.026	27.630	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.033	0.017	30.194	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.008	-0.013	31.929	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	MET	0	0.029	0.007	34.994	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.905	0.943	33.955	0.076	0.076	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.011	0.028	34.269	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.016	0.010	28.409	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.040	0.021	28.658	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.024	0.008	26.073	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.871	0.942	22.412	0.154	0.154	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.787	-0.887	18.515	-0.238	-0.238	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.006	0.013	16.547	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.024	-0.001	10.270	0.019	0.019	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.812	-0.896	11.746	-0.409	-0.409	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.046	-0.019	5.874	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.008	-0.018	9.210	0.100	0.100	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.009	0.007	10.609	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.009	-0.002	12.275	0.018	0.018	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.858	0.920	14.532	0.095	0.095	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.956	0.977	16.908	0.016	0.016	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.007	-0.010	20.139	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.903	-0.955	23.221	0.018	0.018	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.876	-0.902	26.180	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.014	0.005	26.487	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.047	-0.071	23.772	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.060	0.000	20.357	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.000	-0.005	19.566	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.011	-0.022	17.177	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.035	-0.023	15.046	0.014	0.014	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.031	0.012	13.450	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.012	-0.006	11.614	0.055	0.055	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.044	-0.004	11.880	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.045	-0.034	6.706	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.938	-0.957	9.498	-0.518	-0.518	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.033	-0.014	5.203	-0.090	-0.090	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.019	-0.001	7.214	0.149	0.149	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.034	-0.001	9.718	0.104	0.104	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.084	-0.036	11.376	0.072	0.072	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.076	0.055	13.028	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.005	-0.019	15.350	0.018	0.018	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.938	0.985	17.347	0.214	0.214	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.016	0.002	20.778	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.009	-0.011	24.523	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.056	-0.013	21.957	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.035	-0.012	23.158	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.825	0.918	14.720	0.335	0.335	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.008	0.005	19.607	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.013	-0.026	15.309	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.019	-0.013	16.415	0.055	0.055	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.065	0.034	16.364	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.006	0.003	16.489	0.011	0.011	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.003	-0.001	17.540	0.028	0.028	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.041	0.017	18.081	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.056	-0.029	20.078	0.016	0.016	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.035	0.026	21.719	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.046	-0.020	24.097	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.693	-0.817	26.055	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.036	0.032	28.162	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.002	-0.008	31.148	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.006	0.016	34.824	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.009	-0.022	37.585	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.818	-0.906	38.042	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.019	0.019	37.261	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.044	-0.016	36.497	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.746	0.869	35.573	0.025	0.025	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.014	0.000	29.253	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.066	-0.028	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.008	0.013	25.947	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.007	0.035	27.575	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.010	-0.025	24.759	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.027	0.007	22.810	0.005	0.005	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.005	0.001	22.542	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.014	0.018	20.759	0.019	0.019	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.005	-0.001	21.008	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.843	-0.910	21.152	-0.191	-0.191	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.028	-0.037	22.063	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.051	0.053	21.644	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.044	-0.032	24.239	0.014	0.014	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.023	-0.024	26.239	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.008	0.000	28.295	0.009	0.009	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.019	0.013	31.399	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.035	0.003	30.969	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.040	0.016	33.995	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.020	0.000	33.085	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.046	0.016	28.947	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.866	-0.935	31.793	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.067	-0.034	33.825	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.078	-0.038	27.397	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.097	0.038	25.502	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.045	0.028	30.479	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.912	0.947	33.162	0.079	0.079	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.005	0.012	28.674	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	MET	0	0.066	0.042	26.593	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.012	-0.005	30.456	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.750	0.831	32.561	0.081	0.081	0.000	0.000	0.000	0.000
199	A	200	PHE	0	0.079	0.055	24.558	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.031	-0.042	29.273	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.015	0.000	31.875	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.078	-0.044	30.723	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.043	0.021	27.739	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.015	-0.008	30.662	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.907	0.950	34.138	0.054	0.054	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.031	-0.018	30.380	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.044	0.020	31.083	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.949	0.971	33.143	0.039	0.039	0.000	0.000	0.000	0.000
209	A	210	GLN	0	0.024	0.025	34.161	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.024	-0.002	29.380	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.116	-0.064	34.790	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-1.010	-0.993	38.382	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PHE)