FMO DATABASE

FMODB ID: 3JQNL

Calculation Name: 5CDD-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CDD

Chain ID: C

ChEMBL ID:

UniProt ID: D1FK67

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2176216.598405
FMO2-HF: Nuclear repulsion	2098234.99076
FMO2-HF: Total energy	-77981.607645
FMO2-MP2: Total energy	-78210.811722

3D Structure Molmil

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(C:59:ASP)

Summations of interaction energy for fragment #1(C:59: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.
-63.576	-54.194	0.643	-4.728	-5.298	0.033

Interaction energy analysis for fragmet #1(C:59:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.784 / q_NPA : -0.893

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	C	61	HIS	0	0.015	0.011	2.769	-21.478	-14.983	0.218	-3.392	-3.321	0.033
4	C	62	SER	0	-0.033	-0.029	2.526	-11.487	-9.021	0.425	-1.204	-1.687	0.000
5	C	63	ILE	0	-0.002	-0.004	4.137	-6.616	-6.195	0.000	-0.132	-0.290	0.000
6	C	64	ILE	0	0.040	0.008	6.390	-4.451	-4.451	0.000	0.000	0.000	0.000
7	C	65	GLN	0	0.017	0.001	7.230	-3.731	-3.731	0.000	0.000	0.000	0.000
8	C	66	PHE	0	-0.053	-0.034	8.331	-2.413	-2.413	0.000	0.000	0.000	0.000
9	C	67	LEU	0	0.001	-0.005	10.216	-2.310	-2.310	0.000	0.000	0.000	0.000
10	C	68	GLN	0	-0.030	-0.002	11.730	-2.304	-2.304	0.000	0.000	0.000	0.000
11	C	69	ARG	1	0.893	0.964	10.801	-22.066	-22.066	0.000	0.000	0.000	0.000
12	C	70	PRO	0	0.028	0.027	15.169	-0.080	-0.080	0.000	0.000	0.000	0.000
13	C	71	VAL	0	-0.041	-0.014	17.950	0.122	0.122	0.000	0.000	0.000	0.000
14	C	72	LEU	0	0.000	-0.008	20.581	-0.142	-0.142	0.000	0.000	0.000	0.000
15	C	73	ILE	0	-0.064	-0.030	21.743	0.146	0.146	0.000	0.000	0.000	0.000
16	C	74	ASP	-1	-0.830	-0.927	25.201	9.611	9.611	0.000	0.000	0.000	0.000
17	C	75	ASN	0	-0.004	-0.004	28.895	0.407	0.407	0.000	0.000	0.000	0.000
18	C	76	ILE	0	-0.083	-0.037	31.704	-0.197	-0.197	0.000	0.000	0.000	0.000
19	C	77	GLU	-1	-0.787	-0.908	34.995	7.607	7.607	0.000	0.000	0.000	0.000
20	C	78	ILE	0	-0.052	-0.024	38.305	-0.130	-0.130	0.000	0.000	0.000	0.000
21	C	79	ILE	0	0.035	-0.004	41.060	-0.071	-0.071	0.000	0.000	0.000	0.000
22	C	80	ALA	0	0.019	-0.005	44.589	-0.057	-0.057	0.000	0.000	0.000	0.000
23	C	81	GLY	0	0.002	0.027	47.316	-0.111	-0.111	0.000	0.000	0.000	0.000
24	C	82	THR	0	-0.035	-0.042	48.034	0.082	0.082	0.000	0.000	0.000	0.000
25	C	83	THR	0	-0.030	0.004	49.209	-0.091	-0.091	0.000	0.000	0.000	0.000
26	C	84	ALA	0	0.054	0.043	45.978	-0.048	-0.048	0.000	0.000	0.000	0.000
27	C	85	ASP	-1	-0.907	-0.969	45.032	6.725	6.725	0.000	0.000	0.000	0.000
28	C	86	ALA	0	-0.042	-0.042	42.554	0.158	0.158	0.000	0.000	0.000	0.000
29	C	87	ALA	0	0.035	0.004	42.617	0.139	0.139	0.000	0.000	0.000	0.000
30	C	88	LYS	1	0.914	0.984	45.167	-6.648	-6.648	0.000	0.000	0.000	0.000
31	C	89	PRO	0	-0.037	-0.002	44.748	0.141	0.141	0.000	0.000	0.000	0.000
32	C	90	LEU	0	-0.037	-0.021	42.014	-0.114	-0.114	0.000	0.000	0.000	0.000
33	C	91	SER	0	0.012	-0.001	45.860	-0.219	-0.219	0.000	0.000	0.000	0.000
34	C	92	ARG	1	0.899	0.946	48.550	-5.762	-5.762	0.000	0.000	0.000	0.000
35	C	93	TYR	0	-0.027	-0.035	50.803	-0.015	-0.015	0.000	0.000	0.000	0.000
36	C	94	VAL	0	0.062	0.027	46.883	0.018	0.018	0.000	0.000	0.000	0.000
37	C	95	LEU	0	-0.021	-0.008	50.282	0.012	0.012	0.000	0.000	0.000	0.000
38	C	96	ASP	-1	-0.827	-0.897	51.631	6.089	6.089	0.000	0.000	0.000	0.000
39	C	97	GLN	0	0.063	0.019	46.656	0.155	0.155	0.000	0.000	0.000	0.000
40	C	98	GLN	0	-0.058	-0.008	47.436	0.137	0.137	0.000	0.000	0.000	0.000
41	C	99	ASN	0	-0.123	-0.064	49.459	0.030	0.030	0.000	0.000	0.000	0.000
42	C	100	SER	0	0.007	0.002	43.956	0.057	0.057	0.000	0.000	0.000	0.000
43	C	101	GLN	0	-0.016	0.011	42.523	-0.208	-0.208	0.000	0.000	0.000	0.000
44	C	102	LYS	1	0.929	0.961	42.629	-6.840	-6.840	0.000	0.000	0.000	0.000
45	C	103	TYR	0	-0.002	-0.001	36.574	0.023	0.023	0.000	0.000	0.000	0.000
46	C	104	VAL	0	0.013	0.013	37.125	-0.054	-0.054	0.000	0.000	0.000	0.000
47	C	105	ARG	1	0.858	0.920	32.883	-8.996	-8.996	0.000	0.000	0.000	0.000
48	C	106	SER	0	-0.007	0.004	33.076	-0.019	-0.019	0.000	0.000	0.000	0.000
49	C	107	TRP	0	0.020	0.003	27.667	0.076	0.076	0.000	0.000	0.000	0.000
50	C	108	THR	0	0.031	0.036	27.123	-0.094	-0.094	0.000	0.000	0.000	0.000
51	C	109	LEU	0	-0.040	0.013	23.629	0.549	0.549	0.000	0.000	0.000	0.000
52	C	110	PRO	0	0.064	0.006	20.163	-0.268	-0.268	0.000	0.000	0.000	0.000
53	C	111	SER	0	-0.005	-0.057	21.050	0.505	0.505	0.000	0.000	0.000	0.000
54	C	112	THR	0	-0.057	-0.049	21.811	0.083	0.083	0.000	0.000	0.000	0.000
55	C	113	VAL	0	0.008	0.004	18.588	0.053	0.053	0.000	0.000	0.000	0.000
56	C	114	LEU	0	-0.058	-0.028	15.846	0.747	0.747	0.000	0.000	0.000	0.000
57	C	115	LYS	1	0.979	0.987	17.667	-12.122	-12.122	0.000	0.000	0.000	0.000
58	C	116	ALA	0	0.028	0.042	20.051	-0.247	-0.247	0.000	0.000	0.000	0.000
59	C	117	GLY	0	-0.029	-0.035	17.679	0.803	0.803	0.000	0.000	0.000	0.000
60	C	118	GLY	0	-0.011	-0.001	15.870	0.743	0.743	0.000	0.000	0.000	0.000
61	C	119	LYS	1	0.796	0.891	13.288	-16.809	-16.809	0.000	0.000	0.000	0.000
62	C	120	ALA	0	0.075	0.048	12.889	1.577	1.577	0.000	0.000	0.000	0.000
63	C	121	GLN	0	0.023	0.002	13.447	1.090	1.090	0.000	0.000	0.000	0.000
64	C	122	LYS	1	0.867	0.949	7.480	-25.082	-25.082	0.000	0.000	0.000	0.000
65	C	123	LEU	0	-0.012	-0.005	8.575	2.819	2.819	0.000	0.000	0.000	0.000
66	C	124	ALA	0	0.057	0.028	10.464	-1.030	-1.030	0.000	0.000	0.000	0.000
67	C	125	ASN	0	-0.028	-0.022	9.805	0.644	0.644	0.000	0.000	0.000	0.000
68	C	126	PHE	0	0.022	0.023	5.426	0.900	0.900	0.000	0.000	0.000	0.000
69	C	127	LYS	1	0.836	0.921	11.210	-17.698	-17.698	0.000	0.000	0.000	0.000
70	C	128	TYR	0	0.000	-0.003	13.757	-1.363	-1.363	0.000	0.000	0.000	0.000
71	C	129	LEU	0	0.026	0.010	13.428	2.137	2.137	0.000	0.000	0.000	0.000
72	C	130	ARG	1	0.920	0.979	14.954	-17.673	-17.673	0.000	0.000	0.000	0.000
73	C	131	CYS	0	-0.086	-0.036	15.508	1.139	1.139	0.000	0.000	0.000	0.000
74	C	132	ASP	-1	-0.739	-0.861	17.667	14.563	14.563	0.000	0.000	0.000	0.000
75	C	133	VAL	0	-0.016	-0.025	19.368	0.747	0.747	0.000	0.000	0.000	0.000
76	C	134	GLN	0	0.019	0.044	19.878	-1.325	-1.325	0.000	0.000	0.000	0.000
77	C	135	VAL	0	0.021	-0.002	22.116	0.125	0.125	0.000	0.000	0.000	0.000
78	C	136	LYS	1	0.955	0.983	25.049	-11.609	-11.609	0.000	0.000	0.000	0.000
79	C	137	LEU	0	-0.023	0.004	26.698	0.075	0.075	0.000	0.000	0.000	0.000
80	C	138	VAL	0	-0.006	-0.011	28.158	-0.103	-0.103	0.000	0.000	0.000	0.000
81	C	139	LEU	0	-0.028	0.013	30.926	-0.070	-0.070	0.000	0.000	0.000	0.000
82	C	140	ASN	0	-0.025	-0.017	34.693	-0.039	-0.039	0.000	0.000	0.000	0.000
83	C	141	ALA	0	0.032	0.033	36.767	-0.114	-0.114	0.000	0.000	0.000	0.000
84	C	142	ASN	0	-0.014	0.010	40.443	-0.148	-0.148	0.000	0.000	0.000	0.000
85	C	143	PRO	0	0.047	-0.009	43.753	-0.021	-0.021	0.000	0.000	0.000	0.000
86	C	144	PHE	0	-0.048	-0.019	46.269	-0.127	-0.127	0.000	0.000	0.000	0.000
87	C	145	VAL	0	-0.023	-0.005	44.607	-0.122	-0.122	0.000	0.000	0.000	0.000
88	C	146	ALA	0	0.015	0.022	45.087	0.126	0.126	0.000	0.000	0.000	0.000
89	C	147	GLY	0	-0.003	-0.024	44.573	-0.057	-0.057	0.000	0.000	0.000	0.000
90	C	148	ARG	1	0.838	0.919	41.314	-7.265	-7.265	0.000	0.000	0.000	0.000
91	C	149	MET	0	-0.063	-0.029	38.264	-0.067	-0.067	0.000	0.000	0.000	0.000
92	C	150	TYR	0	-0.003	-0.020	37.801	0.034	0.034	0.000	0.000	0.000	0.000
93	C	151	LEU	0	-0.015	0.002	30.029	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	152	ALA	0	0.049	0.027	33.747	0.082	0.082	0.000	0.000	0.000	0.000
95	C	153	TYR	0	0.014	-0.007	30.085	0.156	0.156	0.000	0.000	0.000	0.000
96	C	154	SER	0	-0.039	-0.041	32.188	-0.170	-0.170	0.000	0.000	0.000	0.000
97	C	155	PRO	0	0.016	-0.011	29.970	0.108	0.108	0.000	0.000	0.000	0.000
98	C	156	TYR	0	0.016	0.002	27.107	-0.184	-0.184	0.000	0.000	0.000	0.000
99	C	157	ASP	-1	-0.760	-0.848	32.159	8.431	8.431	0.000	0.000	0.000	0.000
100	C	158	ASP	-1	-0.862	-0.936	32.575	9.679	9.679	0.000	0.000	0.000	0.000
101	C	159	LYS	1	0.826	0.922	29.166	-10.672	-10.672	0.000	0.000	0.000	0.000
102	C	160	VAL	0	-0.018	-0.001	34.839	-0.041	-0.041	0.000	0.000	0.000	0.000
103	C	161	ASP	-1	-0.913	-0.966	37.907	7.212	7.212	0.000	0.000	0.000	0.000
104	C	162	THR	0	0.067	0.031	41.558	0.098	0.098	0.000	0.000	0.000	0.000
105	C	163	ALA	0	-0.005	-0.005	42.842	0.025	0.025	0.000	0.000	0.000	0.000
106	C	164	ARG	1	0.856	0.926	40.490	-7.692	-7.692	0.000	0.000	0.000	0.000
107	C	165	SER	0	0.024	0.027	38.606	0.134	0.134	0.000	0.000	0.000	0.000
108	C	166	VAL	0	0.004	-0.011	37.010	-0.231	-0.231	0.000	0.000	0.000	0.000
109	C	167	LEU	0	-0.055	-0.038	38.391	-0.220	-0.220	0.000	0.000	0.000	0.000
110	C	168	GLN	0	-0.032	-0.023	41.765	-0.368	-0.368	0.000	0.000	0.000	0.000
111	C	169	THR	0	0.043	0.036	43.023	-0.214	-0.214	0.000	0.000	0.000	0.000
112	C	170	SER	0	0.004	-0.004	45.777	0.016	0.016	0.000	0.000	0.000	0.000
113	C	171	ARG	1	0.974	0.987	45.611	-6.379	-6.379	0.000	0.000	0.000	0.000
114	C	172	ALA	0	-0.030	-0.029	45.106	0.113	0.113	0.000	0.000	0.000	0.000
115	C	173	GLY	0	0.035	0.023	44.609	0.092	0.092	0.000	0.000	0.000	0.000
116	C	174	VAL	0	0.019	0.012	40.148	0.175	0.175	0.000	0.000	0.000	0.000
117	C	175	THR	0	-0.082	-0.036	40.128	0.176	0.176	0.000	0.000	0.000	0.000
118	C	176	GLY	0	-0.018	0.000	41.214	0.019	0.019	0.000	0.000	0.000	0.000
119	C	177	TYR	0	-0.050	-0.020	36.070	0.034	0.034	0.000	0.000	0.000	0.000
120	C	178	PRO	0	-0.016	-0.004	32.943	-0.092	-0.092	0.000	0.000	0.000	0.000
121	C	179	GLY	0	0.054	0.006	33.504	0.186	0.186	0.000	0.000	0.000	0.000
122	C	180	VAL	0	-0.039	0.003	32.005	-0.054	-0.054	0.000	0.000	0.000	0.000
123	C	181	GLU	-1	-0.908	-0.963	34.988	7.587	7.587	0.000	0.000	0.000	0.000
124	C	182	LEU	0	0.003	0.003	34.849	0.205	0.205	0.000	0.000	0.000	0.000
125	C	183	ASP	-1	-0.822	-0.902	37.698	7.009	7.009	0.000	0.000	0.000	0.000
126	C	184	PHE	0	0.019	-0.036	38.753	0.109	0.109	0.000	0.000	0.000	0.000
127	C	185	GLN	0	-0.002	-0.008	40.944	0.141	0.141	0.000	0.000	0.000	0.000
128	C	186	LEU	0	-0.114	-0.044	41.040	-0.098	-0.098	0.000	0.000	0.000	0.000
129	C	187	ASP	-1	-0.845	-0.909	35.681	8.420	8.420	0.000	0.000	0.000	0.000
130	C	188	ASN	0	0.042	0.011	34.396	-0.165	-0.165	0.000	0.000	0.000	0.000
131	C	189	SER	0	-0.064	-0.054	30.132	0.315	0.315	0.000	0.000	0.000	0.000
132	C	190	VAL	0	0.006	0.030	31.169	-0.080	-0.080	0.000	0.000	0.000	0.000
133	C	191	GLU	-1	-0.935	-0.982	24.692	12.277	12.277	0.000	0.000	0.000	0.000
134	C	192	MET	0	-0.016	-0.003	26.839	-0.452	-0.452	0.000	0.000	0.000	0.000
135	C	193	THR	0	-0.012	-0.031	23.121	0.316	0.316	0.000	0.000	0.000	0.000
136	C	194	ILE	0	-0.049	-0.022	24.375	-0.501	-0.501	0.000	0.000	0.000	0.000
137	C	195	PRO	0	-0.003	-0.008	23.546	0.638	0.638	0.000	0.000	0.000	0.000
138	C	196	TYR	0	-0.039	-0.029	20.503	0.026	0.026	0.000	0.000	0.000	0.000
139	C	197	ALA	0	-0.015	-0.002	22.826	-0.345	-0.345	0.000	0.000	0.000	0.000
140	C	198	SER	0	0.007	0.003	23.683	-0.678	-0.678	0.000	0.000	0.000	0.000
141	C	199	PHE	0	-0.027	-0.013	25.625	0.073	0.073	0.000	0.000	0.000	0.000
142	C	200	GLN	0	-0.007	0.000	23.771	0.011	0.011	0.000	0.000	0.000	0.000
143	C	201	GLU	-1	-0.890	-0.955	20.636	14.095	14.095	0.000	0.000	0.000	0.000
144	C	202	ALA	0	-0.109	-0.076	17.499	0.974	0.974	0.000	0.000	0.000	0.000
145	C	203	TYR	0	0.035	0.030	18.243	-0.463	-0.463	0.000	0.000	0.000	0.000
146	C	204	ASP	-1	-0.786	-0.903	17.904	16.775	16.775	0.000	0.000	0.000	0.000
147	C	205	LEU	0	-0.018	-0.023	13.291	-0.419	-0.419	0.000	0.000	0.000	0.000
148	C	206	VAL	0	-0.100	-0.051	16.617	-0.306	-0.306	0.000	0.000	0.000	0.000
149	C	207	THR	0	-0.038	-0.030	18.729	-0.570	-0.570	0.000	0.000	0.000	0.000
150	C	208	GLY	0	0.024	0.028	21.165	-0.506	-0.506	0.000	0.000	0.000	0.000
151	C	209	THR	0	-0.025	-0.012	22.484	-0.334	-0.334	0.000	0.000	0.000	0.000
152	C	210	GLU	-1	-0.887	-0.965	22.877	13.352	13.352	0.000	0.000	0.000	0.000
153	C	211	ASP	-1	-0.776	-0.838	24.469	12.943	12.943	0.000	0.000	0.000	0.000
154	C	212	PHE	0	0.014	0.000	21.770	-0.395	-0.395	0.000	0.000	0.000	0.000
155	C	213	VAL	0	-0.040	-0.007	25.912	-0.345	-0.345	0.000	0.000	0.000	0.000
156	C	214	GLN	0	-0.002	0.023	28.187	0.170	0.170	0.000	0.000	0.000	0.000
157	C	215	LEU	0	-0.024	-0.007	27.732	-0.110	-0.110	0.000	0.000	0.000	0.000
158	C	216	TYR	0	0.004	-0.010	30.914	-0.118	-0.118	0.000	0.000	0.000	0.000
159	C	217	LEU	0	0.050	0.029	34.128	0.074	0.074	0.000	0.000	0.000	0.000
160	C	218	PHE	0	0.010	-0.011	35.794	-0.207	-0.207	0.000	0.000	0.000	0.000
161	C	219	PRO	0	0.049	0.032	39.510	0.062	0.062	0.000	0.000	0.000	0.000
162	C	220	ILE	0	0.018	0.020	41.355	-0.170	-0.170	0.000	0.000	0.000	0.000
163	C	221	THR	0	-0.019	-0.016	44.216	-0.156	-0.156	0.000	0.000	0.000	0.000
164	C	222	PRO	0	-0.049	-0.013	45.732	0.113	0.113	0.000	0.000	0.000	0.000
165	C	223	VAL	0	0.039	0.006	43.947	-0.007	-0.007	0.000	0.000	0.000	0.000
166	C	224	LEU	0	-0.028	-0.004	46.681	-0.150	-0.150	0.000	0.000	0.000	0.000
167	C	225	GLY	0	0.071	0.033	48.741	0.110	0.110	0.000	0.000	0.000	0.000
168	C	226	PRO	0	-0.057	-0.015	50.249	-0.122	-0.122	0.000	0.000	0.000	0.000
169	C	227	LYS	1	0.951	0.959	53.421	-5.310	-5.310	0.000	0.000	0.000	0.000
170	C	228	SER	0	-0.041	-0.049	54.508	-0.075	-0.075	0.000	0.000	0.000	0.000
171	C	229	GLU	-1	-0.889	-0.947	55.023	5.562	5.562	0.000	0.000	0.000	0.000
172	C	230	SER	0	-0.030	0.005	55.400	0.015	0.015	0.000	0.000	0.000	0.000
173	C	231	GLU	-1	-0.985	-0.988	51.746	5.850	5.850	0.000	0.000	0.000	0.000
174	C	232	SER	0	0.021	0.029	47.770	0.004	0.004	0.000	0.000	0.000	0.000
175	C	233	SER	0	-0.017	0.003	47.213	0.032	0.032	0.000	0.000	0.000	0.000
176	C	234	LYS	1	0.917	0.955	39.342	-7.615	-7.615	0.000	0.000	0.000	0.000
177	C	235	VAL	0	-0.031	-0.029	38.817	-0.064	-0.064	0.000	0.000	0.000	0.000
178	C	236	ASP	-1	-0.851	-0.907	35.548	8.662	8.662	0.000	0.000	0.000	0.000
179	C	237	ILE	0	-0.061	-0.039	32.131	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	238	SER	0	-0.024	0.001	28.731	0.036	0.036	0.000	0.000	0.000	0.000
181	C	239	VAL	0	0.004	0.006	26.851	0.101	0.101	0.000	0.000	0.000	0.000
182	C	240	TYR	0	-0.003	-0.001	23.103	0.227	0.227	0.000	0.000	0.000	0.000
183	C	241	MET	0	0.015	0.004	22.028	-0.047	-0.047	0.000	0.000	0.000	0.000
184	C	242	TRP	0	-0.056	-0.024	16.839	0.287	0.287	0.000	0.000	0.000	0.000
185	C	243	LEU	0	0.023	0.015	14.952	-0.478	-0.478	0.000	0.000	0.000	0.000
186	C	244	SER	0	0.066	0.024	15.612	0.405	0.405	0.000	0.000	0.000	0.000
187	C	245	ASN	0	-0.019	-0.013	15.612	-0.076	-0.076	0.000	0.000	0.000	0.000
188	C	246	ILE	0	-0.049	-0.010	11.452	-0.012	-0.012	0.000	0.000	0.000	0.000
189	C	247	SER	0	-0.016	0.004	11.639	2.192	2.192	0.000	0.000	0.000	0.000
190	C	248	LEU	0	-0.001	-0.007	7.879	-1.793	-1.793	0.000	0.000	0.000	0.000
191	C	249	VAL	0	-0.086	-0.061	8.885	3.146	3.146	0.000	0.000	0.000	0.000
192	C	250	ILE	0	0.071	0.055	9.952	-1.397	-1.397	0.000	0.000	0.000	0.000
193	C	251	PRO	0	0.023	0.027	9.128	-0.599	-0.599	0.000	0.000	0.000	0.000
194	C	252	THR	0	0.008	-0.014	11.250	-1.942	-1.942	0.000	0.000	0.000	0.000
195	C	253	TYR	0	0.021	0.013	13.319	0.521	0.521	0.000	0.000	0.000	0.000
196	C	254	ARG	1	0.896	0.957	15.531	-14.989	-14.989	0.000	0.000	0.000	0.000
197	C	255	MET	0	-0.008	-0.025	14.405	1.127	1.127	0.000	0.000	0.000	0.000
198	C	256	ASN	0	0.044	0.026	17.205	-1.029	-1.029	0.000	0.000	0.000	0.000
199	C	257	PRO	0	-0.099	-0.017	19.669	0.295	0.295	0.000	0.000	0.000	0.000
200	C	258	ASP	-1	-0.879	-0.945	20.669	12.792	12.792	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:59:ASP)