FMO DATABASE

FMODB ID: R92Y8

Calculation Name: 4RCW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RCW

Chain ID: A

ChEMBL ID:

UniProt ID: Q96PX8

Base Structure: X-ray

Registration Date: 2023-09-19

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2997031.821151
FMO2-HF: Nuclear repulsion	2900914.186297
FMO2-HF: Total energy	-96117.634853
FMO2-MP2: Total energy	-96393.336159

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:342:PRO)

Summations of interaction energy for fragment #1(A:342:PRO)

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.
-5.113	-20.729	8.163	16.116	-8.664	-0.011

Interaction energy analysis for fragmet #1(A:342:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : 0.006

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	344	GLY	0	-0.003	0.002	2.511	12.982	-5.059	0.041	19.585	-1.586	-0.001
4	A	345	CYS	0	-0.086	-0.042	3.000	-6.383	-4.621	0.228	-0.764	-1.226	0.009
5	A	346	SER	0	-0.009	0.010	2.587	-1.468	-0.513	1.749	-0.933	-1.771	-0.012
6	A	347	CYS	0	-0.001	-0.015	2.708	-2.449	-4.462	5.879	-1.304	-2.562	-0.008
7	A	348	ASP	-1	-0.827	-0.898	4.395	-0.553	-0.484	-0.001	-0.013	-0.056	0.000
8	A	349	HIS	0	-0.025	-0.003	7.790	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	350	ILE	0	0.033	0.020	10.192	0.155	0.155	0.000	0.000	0.000	0.000
10	A	351	PRO	0	-0.012	0.018	13.761	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	352	GLY	0	0.020	-0.002	16.515	0.010	0.010	0.000	0.000	0.000	0.000
12	A	353	SER	0	-0.022	-0.042	13.681	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	354	GLY	0	0.053	0.033	11.702	0.002	0.002	0.000	0.000	0.000	0.000
14	A	355	LEU	0	-0.026	-0.004	3.744	-0.189	-0.037	0.001	-0.025	-0.128	0.000
15	A	356	LYS	1	0.865	0.931	7.957	1.128	1.128	0.000	0.000	0.000	0.000
16	A	357	MET	0	-0.008	-0.025	4.154	-1.495	-1.102	0.017	-0.109	-0.301	0.000
17	A	358	ASN	0	-0.006	-0.008	5.896	0.572	0.572	0.000	0.000	0.000	0.000
18	A	360	ASN	0	0.140	0.076	8.329	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	361	ASN	0	-0.009	0.004	11.942	0.128	0.128	0.000	0.000	0.000	0.000
20	A	362	ARG	1	0.863	0.948	7.530	-1.772	-1.772	0.000	0.000	0.000	0.000
21	A	363	ASN	0	-0.006	-0.024	12.312	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	364	VAL	0	0.013	0.009	10.578	0.113	0.113	0.000	0.000	0.000	0.000
23	A	365	SER	0	0.039	0.023	13.704	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	366	SER	0	-0.027	-0.022	14.791	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	367	LEU	0	0.051	0.019	12.573	0.042	0.042	0.000	0.000	0.000	0.000
26	A	368	ALA	0	-0.098	-0.042	11.728	-0.098	-0.098	0.000	0.000	0.000	0.000
27	A	369	ASP	-1	-0.893	-0.942	10.868	0.368	0.368	0.000	0.000	0.000	0.000
28	A	370	LEU	0	-0.001	0.011	6.269	0.288	0.288	0.000	0.000	0.000	0.000
29	A	371	LYS	1	0.938	0.949	2.752	-3.810	-2.906	0.250	-0.297	-0.856	0.001
30	A	372	PRO	0	-0.062	-0.052	4.322	-0.973	-0.770	-0.001	-0.024	-0.178	0.000
31	A	373	LYS	1	0.887	0.945	6.292	0.320	0.320	0.000	0.000	0.000	0.000
32	A	374	LEU	0	0.009	-0.013	8.173	0.199	0.199	0.000	0.000	0.000	0.000
33	A	375	SER	0	-0.029	0.027	8.330	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	376	ASN	0	0.014	-0.003	8.330	-0.209	-0.209	0.000	0.000	0.000	0.000
35	A	377	VAL	0	-0.010	0.009	6.760	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	378	GLN	0	0.023	0.018	9.429	0.196	0.196	0.000	0.000	0.000	0.000
37	A	379	GLU	-1	-0.903	-0.941	10.993	-0.553	-0.553	0.000	0.000	0.000	0.000
38	A	380	LEU	0	-0.012	-0.002	8.075	-0.268	-0.268	0.000	0.000	0.000	0.000
39	A	381	PHE	0	-0.029	-0.017	9.608	0.153	0.153	0.000	0.000	0.000	0.000
40	A	382	LEU	0	-0.031	-0.026	9.587	0.057	0.057	0.000	0.000	0.000	0.000
41	A	383	ARG	1	0.737	0.820	12.438	0.109	0.109	0.000	0.000	0.000	0.000
42	A	384	ASP	-1	-0.854	-0.926	14.738	0.147	0.147	0.000	0.000	0.000	0.000
43	A	385	ASN	0	-0.081	-0.039	12.030	0.144	0.144	0.000	0.000	0.000	0.000
44	A	386	LYS	1	0.935	0.969	15.988	-0.309	-0.309	0.000	0.000	0.000	0.000
45	A	387	ILE	0	0.017	0.013	13.641	0.009	0.009	0.000	0.000	0.000	0.000
46	A	388	HIS	0	0.058	0.029	17.983	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	389	SER	0	-0.060	-0.030	20.098	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	390	ILE	0	0.010	0.021	17.718	0.003	0.003	0.000	0.000	0.000	0.000
49	A	391	ARG	1	0.971	0.971	18.981	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	392	LYS	1	0.953	0.976	19.104	0.074	0.074	0.000	0.000	0.000	0.000
51	A	393	SER	0	-0.038	-0.023	17.505	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	394	HIS	0	-0.009	0.003	14.658	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	395	PHE	0	0.066	0.022	13.746	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	396	VAL	0	-0.036	-0.003	15.744	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	397	ASP	-1	-0.835	-0.920	9.659	-0.958	-0.958	0.000	0.000	0.000	0.000
56	A	398	TYR	0	0.033	0.015	8.087	-0.162	-0.162	0.000	0.000	0.000	0.000
57	A	399	LYS	1	0.903	0.944	13.278	0.451	0.451	0.000	0.000	0.000	0.000
58	A	400	ASN	0	-0.025	-0.003	13.014	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	401	LEU	0	-0.012	0.008	11.366	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	402	ILE	0	0.007	-0.012	14.647	0.080	0.080	0.000	0.000	0.000	0.000
61	A	403	LEU	0	-0.023	-0.015	14.831	0.079	0.079	0.000	0.000	0.000	0.000
62	A	404	LEU	0	-0.006	-0.002	13.793	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	405	ASP	-1	-0.815	-0.894	14.331	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	406	LEU	0	-0.023	-0.015	14.724	0.007	0.007	0.000	0.000	0.000	0.000
65	A	407	GLY	0	0.082	0.039	16.955	0.015	0.015	0.000	0.000	0.000	0.000
66	A	408	ASN	0	-0.069	-0.052	18.137	0.026	0.026	0.000	0.000	0.000	0.000
67	A	409	ASN	0	-0.037	-0.006	16.058	0.073	0.073	0.000	0.000	0.000	0.000
68	A	410	ASN	0	-0.001	-0.023	19.691	0.012	0.012	0.000	0.000	0.000	0.000
69	A	411	ILE	0	-0.018	-0.005	18.428	0.001	0.001	0.000	0.000	0.000	0.000
70	A	412	ALA	0	0.034	0.025	22.425	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	413	THR	0	-0.049	-0.035	24.799	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	414	VAL	0	0.020	-0.001	22.933	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	415	GLU	-1	-0.873	-0.921	23.315	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	416	ASN	0	0.049	0.022	25.224	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	417	ASN	0	-0.033	-0.028	25.939	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	418	THR	0	0.021	-0.005	20.225	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	419	PHE	0	0.056	0.018	18.647	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	420	LYS	1	0.933	0.959	21.652	0.143	0.143	0.000	0.000	0.000	0.000
79	A	421	ASN	0	-0.052	-0.041	19.552	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	422	LEU	0	0.025	0.033	16.714	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	423	LEU	0	0.020	0.007	19.962	0.032	0.032	0.000	0.000	0.000	0.000
82	A	424	ASP	-1	-0.855	-0.935	18.030	-0.434	-0.434	0.000	0.000	0.000	0.000
83	A	425	LEU	0	-0.061	-0.008	17.360	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	426	ARG	1	0.833	0.906	19.970	0.314	0.314	0.000	0.000	0.000	0.000
85	A	427	TRP	0	0.014	0.001	19.395	0.026	0.026	0.000	0.000	0.000	0.000
86	A	428	LEU	0	0.002	-0.001	19.143	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	429	TYR	0	0.010	0.008	18.826	0.020	0.020	0.000	0.000	0.000	0.000
88	A	430	MET	0	-0.006	-0.011	19.409	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	431	ASP	-1	-0.746	-0.831	21.736	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	432	SER	0	0.001	0.002	22.368	0.012	0.012	0.000	0.000	0.000	0.000
91	A	433	ASN	0	-0.056	-0.012	20.876	0.031	0.031	0.000	0.000	0.000	0.000
92	A	434	TYR	0	-0.009	-0.009	24.269	0.001	0.001	0.000	0.000	0.000	0.000
93	A	435	LEU	0	0.003	-0.010	24.556	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	436	ASP	-1	-0.821	-0.906	28.219	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	437	THR	0	0.005	0.005	31.300	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	438	LEU	0	-0.026	0.000	28.640	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	439	SER	0	0.015	-0.021	30.843	0.003	0.003	0.000	0.000	0.000	0.000
98	A	440	ARG	1	0.999	1.017	30.941	0.085	0.085	0.000	0.000	0.000	0.000
99	A	441	GLU	-1	-0.888	-0.946	30.819	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	442	LYS	1	0.859	0.932	27.028	0.042	0.042	0.000	0.000	0.000	0.000
101	A	443	PHE	0	0.049	0.024	24.964	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	444	ALA	0	-0.022	-0.004	27.192	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	445	GLY	0	-0.065	-0.043	25.118	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	446	LEU	0	0.015	0.039	21.722	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	447	GLN	0	0.012	-0.006	25.346	0.017	0.017	0.000	0.000	0.000	0.000
106	A	448	ASN	0	-0.039	-0.020	24.095	0.036	0.036	0.000	0.000	0.000	0.000
107	A	449	LEU	0	0.033	0.030	22.581	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	450	GLU	-1	-0.808	-0.868	25.101	-0.204	-0.204	0.000	0.000	0.000	0.000
109	A	451	TYR	0	-0.022	0.002	22.660	0.023	0.023	0.000	0.000	0.000	0.000
110	A	452	LEU	0	0.037	0.018	24.192	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	453	ASN	0	-0.050	-0.039	23.985	0.021	0.021	0.000	0.000	0.000	0.000
112	A	454	VAL	0	-0.039	-0.022	24.354	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	455	GLU	-1	-0.782	-0.865	26.538	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	456	TYR	0	0.004	-0.017	26.950	0.007	0.007	0.000	0.000	0.000	0.000
115	A	457	ASN	0	-0.037	0.011	25.863	0.013	0.013	0.000	0.000	0.000	0.000
116	A	458	ALA	0	-0.006	-0.016	29.053	0.003	0.003	0.000	0.000	0.000	0.000
117	A	459	ILE	0	0.002	0.001	29.021	0.000	0.000	0.000	0.000	0.000	0.000
118	A	460	GLN	0	-0.023	-0.020	32.846	0.002	0.002	0.000	0.000	0.000	0.000
119	A	461	LEU	0	-0.039	-0.021	35.438	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	462	ILE	0	0.004	0.007	34.044	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	463	LEU	0	0.013	0.000	35.350	0.002	0.002	0.000	0.000	0.000	0.000
122	A	464	PRO	0	0.061	0.022	36.751	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	465	GLY	0	0.063	0.044	37.531	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	466	THR	0	-0.044	-0.057	31.688	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	467	PHE	0	0.035	-0.001	30.609	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	468	ASN	0	0.021	0.008	33.236	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	469	ALA	0	-0.075	-0.027	29.707	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	470	MET	0	-0.024	0.004	26.992	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	471	PRO	0	0.037	0.012	29.886	0.003	0.003	0.000	0.000	0.000	0.000
130	A	472	LYS	1	0.835	0.917	28.742	0.193	0.193	0.000	0.000	0.000	0.000
131	A	473	LEU	0	0.003	0.015	28.287	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	474	ARG	1	0.842	0.902	28.963	0.179	0.179	0.000	0.000	0.000	0.000
133	A	475	ILE	0	-0.008	-0.010	28.675	0.009	0.009	0.000	0.000	0.000	0.000
134	A	476	LEU	0	0.016	0.017	29.077	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	477	ILE	0	-0.030	-0.010	27.913	0.008	0.008	0.000	0.000	0.000	0.000
136	A	478	LEU	0	0.047	0.012	29.332	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	479	ASN	0	-0.039	-0.017	30.622	0.000	0.000	0.000	0.000	0.000	0.000
138	A	480	ASN	0	0.001	-0.001	31.562	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	481	ASN	0	-0.022	-0.010	30.367	0.007	0.007	0.000	0.000	0.000	0.000
140	A	482	LEU	0	-0.024	-0.017	33.799	0.005	0.005	0.000	0.000	0.000	0.000
141	A	483	LEU	0	0.002	0.016	34.756	0.000	0.000	0.000	0.000	0.000	0.000
142	A	484	ARG	1	0.976	0.975	38.149	0.007	0.007	0.000	0.000	0.000	0.000
143	A	485	SER	0	-0.020	-0.017	40.971	0.000	0.000	0.000	0.000	0.000	0.000
144	A	486	LEU	0	0.005	0.007	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	487	PRO	0	-0.043	-0.006	39.142	0.002	0.002	0.000	0.000	0.000	0.000
146	A	488	VAL	0	0.038	0.000	42.144	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	489	ASP	-1	-0.883	-0.926	42.689	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	490	VAL	0	-0.097	-0.040	36.914	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	491	PHE	0	0.001	-0.030	35.525	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	492	ALA	0	0.043	0.049	38.972	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	493	GLY	0	-0.078	-0.035	37.273	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	494	VAL	0	-0.035	-0.012	33.100	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	495	SER	0	-0.006	0.001	35.785	0.007	0.007	0.000	0.000	0.000	0.000
154	A	496	LEU	0	-0.023	-0.006	33.133	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	497	SER	0	0.011	0.008	33.912	0.004	0.004	0.000	0.000	0.000	0.000
156	A	498	LYS	1	0.888	0.936	32.326	0.090	0.090	0.000	0.000	0.000	0.000
157	A	499	LEU	0	-0.003	0.006	33.661	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	500	SER	0	0.003	0.006	32.504	0.003	0.003	0.000	0.000	0.000	0.000
159	A	501	LEU	0	0.021	-0.002	33.964	0.000	0.000	0.000	0.000	0.000	0.000
160	A	502	HIS	0	0.028	0.025	33.390	0.003	0.003	0.000	0.000	0.000	0.000
161	A	503	ASN	0	-0.052	-0.024	35.147	0.002	0.002	0.000	0.000	0.000	0.000
162	A	504	ASN	0	-0.053	-0.026	35.274	0.004	0.004	0.000	0.000	0.000	0.000
163	A	505	TYR	0	0.004	-0.018	37.797	0.005	0.005	0.000	0.000	0.000	0.000
164	A	506	PHE	0	-0.037	-0.006	38.786	0.001	0.001	0.000	0.000	0.000	0.000
165	A	507	MET	0	0.030	0.019	43.662	0.001	0.001	0.000	0.000	0.000	0.000
166	A	508	TYR	0	-0.006	-0.027	46.713	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	509	LEU	0	0.029	0.009	42.499	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	510	PRO	0	-0.019	0.009	45.335	0.001	0.001	0.000	0.000	0.000	0.000
169	A	511	VAL	0	0.067	0.016	46.710	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	512	ALA	0	-0.021	-0.007	47.910	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	513	GLY	0	0.018	0.004	46.867	0.002	0.002	0.000	0.000	0.000	0.000
172	A	514	VAL	0	-0.053	-0.021	42.004	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	515	LEU	0	0.002	-0.009	42.695	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	516	ASP	-1	-0.854	-0.925	44.765	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	517	GLN	0	-0.045	-0.037	43.246	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	518	LEU	0	-0.050	-0.008	39.246	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	519	THR	0	0.026	0.013	41.986	0.003	0.003	0.000	0.000	0.000	0.000
178	A	520	SER	0	-0.058	-0.048	39.527	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	521	ILE	0	-0.001	0.024	39.216	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	522	ILE	0	-0.054	-0.040	37.652	0.002	0.002	0.000	0.000	0.000	0.000
181	A	523	GLN	0	0.037	0.009	35.753	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	524	ILE	0	0.013	0.006	37.641	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	525	ASP	-1	-0.829	-0.906	36.715	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	526	LEU	0	0.014	0.001	38.483	0.000	0.000	0.000	0.000	0.000	0.000
185	A	527	HIS	0	0.011	-0.016	37.366	0.006	0.006	0.000	0.000	0.000	0.000
186	A	528	GLY	0	0.071	0.028	39.862	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	529	ASN	0	-0.043	-0.011	39.945	0.003	0.003	0.000	0.000	0.000	0.000
188	A	530	PRO	0	0.009	0.017	42.859	0.000	0.000	0.000	0.000	0.000	0.000
189	A	531	TRP	0	0.011	0.003	43.350	0.000	0.000	0.000	0.000	0.000	0.000
190	A	532	GLU	-1	-0.821	-0.890	48.274	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	533	CYS	0	-0.099	-0.066	47.992	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	534	SER	0	0.037	0.003	54.675	0.002	0.002	0.000	0.000	0.000	0.000
193	A	535	CYS	0	-0.086	-0.076	56.448	0.000	0.000	0.000	0.000	0.000	0.000
194	A	536	THR	0	0.001	-0.003	53.076	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	537	ILE	0	-0.006	0.015	49.180	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	538	VAL	0	0.020	0.017	52.690	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	539	PRO	0	-0.023	-0.017	52.676	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	540	PHE	0	0.009	-0.006	45.317	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	541	LYS	1	0.833	0.900	49.912	0.022	0.022	0.000	0.000	0.000	0.000
200	A	542	GLN	0	0.016	0.006	52.139	0.000	0.000	0.000	0.000	0.000	0.000
201	A	543	TRP	0	-0.033	-0.026	43.224	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	544	ALA	0	0.040	0.008	47.989	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	545	GLU	-1	-0.843	-0.904	48.943	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	546	ARG	1	0.842	0.923	51.659	0.039	0.039	0.000	0.000	0.000	0.000
205	A	547	LEU	0	-0.037	0.005	44.840	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	548	GLY	0	-0.003	-0.005	46.640	0.001	0.001	0.000	0.000	0.000	0.000
207	A	549	SER	0	0.019	-0.003	47.460	0.001	0.001	0.000	0.000	0.000	0.000
208	A	550	GLU	-1	-0.931	-0.969	43.491	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	551	VAL	0	-0.075	-0.010	41.745	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	552	LEU	0	0.001	0.000	41.397	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	553	MET	0	-0.063	-0.023	35.094	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	554	SER	0	0.005	0.005	40.785	0.003	0.003	0.000	0.000	0.000	0.000
213	A	555	ASP	-1	-0.908	-0.940	42.556	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	556	LEU	0	-0.029	-0.014	44.546	0.002	0.002	0.000	0.000	0.000	0.000
215	A	557	LYS	1	0.888	0.942	46.722	0.016	0.016	0.000	0.000	0.000	0.000
216	A	559	GLU	-1	-0.929	-0.953	47.916	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	560	THR	0	-0.057	-0.035	50.223	0.002	0.002	0.000	0.000	0.000	0.000
218	A	561	PRO	0	0.073	0.038	53.316	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	562	VAL	0	0.049	0.014	55.589	0.000	0.000	0.000	0.000	0.000	0.000
220	A	563	ASN	0	-0.031	-0.003	56.833	0.001	0.001	0.000	0.000	0.000	0.000
221	A	564	PHE	0	-0.004	-0.018	55.747	0.000	0.000	0.000	0.000	0.000	0.000
222	A	565	PHE	0	0.022	0.021	49.666	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	566	ARG	1	0.913	0.960	46.985	0.001	0.001	0.000	0.000	0.000	0.000
224	A	567	LYS	1	0.894	0.941	51.189	0.008	0.008	0.000	0.000	0.000	0.000
225	A	568	ASP	-1	-0.782	-0.900	51.132	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	569	PHE	0	0.021	-0.001	48.477	0.001	0.001	0.000	0.000	0.000	0.000
227	A	570	MET	0	-0.013	0.000	49.800	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	571	LEU	0	-0.060	-0.019	53.098	0.000	0.000	0.000	0.000	0.000	0.000
229	A	572	LEU	0	-0.046	-0.009	56.173	0.001	0.001	0.000	0.000	0.000	0.000
230	A	573	SER	0	0.010	0.000	58.111	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	574	ASN	0	0.026	-0.019	58.458	0.001	0.001	0.000	0.000	0.000	0.000
232	A	575	ASP	-1	-0.885	-0.922	60.642	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	576	GLU	-1	-0.928	-0.956	60.987	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	577	ILE	0	-0.069	-0.029	55.920	0.001	0.001	0.000	0.000	0.000	0.000
235	A	579	PRO	0	0.026	0.033	61.838	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:342:PRO)