FMO DATABASE

FMODB ID: 6N37Z

Calculation Name: 5UDF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UDF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0D5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2305138.589449
FMO2-HF: Nuclear repulsion	2225608.253129
FMO2-HF: Total energy	-79530.33632
FMO2-MP2: Total energy	-79764.551815

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:67:ASP)

Summations of interaction energy for fragment #1(A:67: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.
-55.079	-48.016	4.378	-5.536	-5.904	0.034

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.882 / q_NPA : -0.958

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	69	GLU	-1	-0.831	-0.937	3.382	32.600	36.290	0.037	-1.841	-1.886	0.010
4	A	70	LEU	0	0.006	0.006	2.006	-15.410	-12.827	4.338	-3.437	-3.485	0.022
5	A	71	LYS	1	0.982	1.004	3.747	-36.235	-35.964	0.002	-0.028	-0.244	0.000
6	A	72	ASN	0	0.019	0.011	5.693	-6.400	-6.400	0.000	0.000	0.000	0.000
7	A	73	ARG	1	0.979	1.000	3.755	-59.034	-58.515	0.001	-0.230	-0.289	0.002
8	A	74	VAL	0	0.013	0.008	7.213	-3.032	-3.032	0.000	0.000	0.000	0.000
9	A	75	LEU	0	-0.025	-0.022	9.062	-2.429	-2.429	0.000	0.000	0.000	0.000
10	A	76	GLY	0	-0.007	-0.004	10.875	-1.869	-1.869	0.000	0.000	0.000	0.000
11	A	77	MET	0	-0.045	-0.023	12.549	-1.935	-1.935	0.000	0.000	0.000	0.000
12	A	78	VAL	0	0.008	0.022	13.425	-1.198	-1.198	0.000	0.000	0.000	0.000
13	A	79	PRO	0	-0.026	-0.019	15.733	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	80	GLN	0	0.043	0.025	15.246	-0.972	-0.972	0.000	0.000	0.000	0.000
15	A	81	ALA	0	0.091	0.024	19.198	-0.323	-0.323	0.000	0.000	0.000	0.000
16	A	82	THR	0	-0.111	-0.050	22.999	0.049	0.049	0.000	0.000	0.000	0.000
17	A	83	VAL	0	0.051	0.032	25.967	-0.201	-0.201	0.000	0.000	0.000	0.000
18	A	84	SER	0	-0.009	-0.013	28.889	0.059	0.059	0.000	0.000	0.000	0.000
19	A	85	SER	0	0.009	-0.005	31.369	-0.288	-0.288	0.000	0.000	0.000	0.000
20	A	86	THR	0	-0.032	-0.013	34.966	0.077	0.077	0.000	0.000	0.000	0.000
21	A	87	GLN	0	-0.044	-0.013	37.282	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	88	ILE	0	-0.016	0.018	35.598	0.173	0.173	0.000	0.000	0.000	0.000
23	A	89	LEU	0	0.047	0.021	33.937	-0.192	-0.192	0.000	0.000	0.000	0.000
24	A	90	THR	0	-0.005	-0.022	36.747	0.207	0.207	0.000	0.000	0.000	0.000
25	A	91	ASP	-1	-0.893	-0.937	39.039	8.025	8.025	0.000	0.000	0.000	0.000
26	A	92	TRP	0	0.005	0.001	31.652	0.219	0.219	0.000	0.000	0.000	0.000
27	A	93	PRO	0	0.009	-0.012	34.027	0.197	0.197	0.000	0.000	0.000	0.000
28	A	94	GLU	-1	-0.816	-0.882	35.045	8.235	8.235	0.000	0.000	0.000	0.000
29	A	95	LEU	0	0.005	0.003	32.138	0.027	0.027	0.000	0.000	0.000	0.000
30	A	96	VAL	0	-0.003	-0.013	29.780	0.187	0.187	0.000	0.000	0.000	0.000
31	A	97	LYS	1	0.808	0.886	31.496	-8.181	-8.181	0.000	0.000	0.000	0.000
32	A	98	ARG	1	0.868	0.947	33.874	-8.267	-8.267	0.000	0.000	0.000	0.000
33	A	99	VAL	0	-0.010	-0.011	28.357	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	100	GLU	-1	-0.934	-0.974	27.168	11.474	11.474	0.000	0.000	0.000	0.000
35	A	101	ASN	0	-0.009	-0.008	28.547	0.454	0.454	0.000	0.000	0.000	0.000
36	A	102	HIS	0	-0.037	-0.009	28.042	-0.432	-0.432	0.000	0.000	0.000	0.000
37	A	103	PRO	0	0.032	0.005	27.735	0.402	0.402	0.000	0.000	0.000	0.000
38	A	104	HIS	1	0.869	0.906	21.973	-12.546	-12.546	0.000	0.000	0.000	0.000
39	A	105	VAL	0	-0.016	0.015	22.573	0.738	0.738	0.000	0.000	0.000	0.000
40	A	106	THR	0	-0.044	-0.034	20.207	0.115	0.115	0.000	0.000	0.000	0.000
41	A	107	GLY	0	0.003	0.005	22.079	0.236	0.236	0.000	0.000	0.000	0.000
42	A	108	VAL	0	0.024	0.022	23.017	0.023	0.023	0.000	0.000	0.000	0.000
43	A	109	ALA	0	-0.006	-0.006	24.400	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	110	PRO	0	-0.010	0.019	26.237	0.038	0.038	0.000	0.000	0.000	0.000
45	A	111	PHE	0	-0.041	-0.015	26.000	0.426	0.426	0.000	0.000	0.000	0.000
46	A	112	THR	0	0.037	0.001	28.037	-0.409	-0.409	0.000	0.000	0.000	0.000
47	A	113	GLN	0	-0.041	-0.023	24.343	0.268	0.268	0.000	0.000	0.000	0.000
48	A	114	LEU	0	0.000	0.003	28.386	-0.439	-0.439	0.000	0.000	0.000	0.000
49	A	115	GLN	0	0.058	0.020	28.257	0.720	0.720	0.000	0.000	0.000	0.000
50	A	116	GLY	0	-0.037	-0.023	29.436	-0.454	-0.454	0.000	0.000	0.000	0.000
51	A	117	MET	0	-0.045	-0.016	30.114	0.209	0.209	0.000	0.000	0.000	0.000
52	A	118	LEU	0	0.015	0.012	27.797	-0.259	-0.259	0.000	0.000	0.000	0.000
53	A	119	THR	0	-0.034	-0.038	31.473	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	120	ALA	0	0.036	-0.007	32.780	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	121	GLN	0	-0.007	-0.001	34.361	-0.135	-0.135	0.000	0.000	0.000	0.000
56	A	122	GLY	0	0.012	0.016	36.298	0.023	0.023	0.000	0.000	0.000	0.000
57	A	123	GLN	0	0.003	0.023	31.088	-0.315	-0.315	0.000	0.000	0.000	0.000
58	A	124	VAL	0	0.001	-0.007	32.416	-0.144	-0.144	0.000	0.000	0.000	0.000
59	A	125	ALA	0	0.031	0.026	27.033	0.212	0.212	0.000	0.000	0.000	0.000
60	A	126	GLY	0	-0.004	0.006	27.878	-0.300	-0.300	0.000	0.000	0.000	0.000
61	A	127	ILE	0	-0.014	-0.010	24.751	0.399	0.399	0.000	0.000	0.000	0.000
62	A	128	MET	0	-0.008	0.007	23.460	-0.659	-0.659	0.000	0.000	0.000	0.000
63	A	129	VAL	0	-0.001	-0.007	24.427	0.461	0.461	0.000	0.000	0.000	0.000
64	A	130	THR	0	0.024	0.017	24.239	-0.209	-0.209	0.000	0.000	0.000	0.000
65	A	131	GLY	0	-0.014	-0.007	26.222	0.105	0.105	0.000	0.000	0.000	0.000
66	A	132	ILE	0	0.020	0.004	23.967	0.090	0.090	0.000	0.000	0.000	0.000
67	A	133	ASP	-1	-0.765	-0.884	27.512	10.046	10.046	0.000	0.000	0.000	0.000
68	A	134	PRO	0	0.036	0.015	25.493	0.374	0.374	0.000	0.000	0.000	0.000
69	A	135	LYS	1	0.792	0.895	25.290	-9.751	-9.751	0.000	0.000	0.000	0.000
70	A	136	TYR	0	0.023	0.000	26.556	0.017	0.017	0.000	0.000	0.000	0.000
71	A	137	GLU	-1	-0.862	-0.937	21.459	14.323	14.323	0.000	0.000	0.000	0.000
72	A	138	LYS	1	0.916	0.952	20.708	-12.464	-12.464	0.000	0.000	0.000	0.000
73	A	139	ASN	0	-0.019	-0.007	20.143	0.912	0.912	0.000	0.000	0.000	0.000
74	A	140	VAL	0	-0.053	-0.025	19.496	0.308	0.308	0.000	0.000	0.000	0.000
75	A	141	SER	0	0.006	0.035	17.091	1.277	1.277	0.000	0.000	0.000	0.000
76	A	142	ILE	0	0.014	0.011	11.993	0.233	0.233	0.000	0.000	0.000	0.000
77	A	143	ILE	0	0.006	-0.001	15.110	0.748	0.748	0.000	0.000	0.000	0.000
78	A	144	GLN	0	-0.001	-0.029	17.198	-0.269	-0.269	0.000	0.000	0.000	0.000
79	A	145	ASN	0	-0.079	-0.032	13.828	-1.433	-1.433	0.000	0.000	0.000	0.000
80	A	146	HIS	0	-0.039	-0.014	10.878	3.192	3.192	0.000	0.000	0.000	0.000
81	A	147	ILE	0	-0.012	-0.005	15.208	-0.330	-0.330	0.000	0.000	0.000	0.000
82	A	148	VAL	0	-0.024	-0.012	17.105	0.036	0.036	0.000	0.000	0.000	0.000
83	A	149	ALA	0	-0.012	-0.015	19.500	-0.613	-0.613	0.000	0.000	0.000	0.000
84	A	150	GLY	0	0.006	0.007	23.271	0.076	0.076	0.000	0.000	0.000	0.000
85	A	151	SER	0	-0.006	-0.017	24.120	0.314	0.314	0.000	0.000	0.000	0.000
86	A	152	LEU	0	0.075	0.029	21.097	-0.376	-0.376	0.000	0.000	0.000	0.000
87	A	153	ASP	-1	-0.907	-0.947	25.106	11.834	11.834	0.000	0.000	0.000	0.000
88	A	154	SER	0	-0.058	-0.030	28.086	-0.613	-0.613	0.000	0.000	0.000	0.000
89	A	155	LEU	0	-0.078	-0.017	26.380	-0.327	-0.327	0.000	0.000	0.000	0.000
90	A	156	LYS	1	0.941	0.972	30.316	-9.490	-9.490	0.000	0.000	0.000	0.000
91	A	157	LYS	1	0.890	0.925	33.785	-8.035	-8.035	0.000	0.000	0.000	0.000
92	A	158	GLY	0	-0.034	-0.022	36.558	-0.163	-0.163	0.000	0.000	0.000	0.000
93	A	159	GLU	-1	-0.930	-0.962	34.886	8.470	8.470	0.000	0.000	0.000	0.000
94	A	160	PHE	0	-0.071	-0.028	34.664	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	161	GLY	0	0.033	0.018	31.576	0.022	0.022	0.000	0.000	0.000	0.000
96	A	162	ILE	0	-0.048	-0.036	27.473	0.021	0.021	0.000	0.000	0.000	0.000
97	A	163	VAL	0	-0.031	-0.010	22.505	0.052	0.052	0.000	0.000	0.000	0.000
98	A	164	LEU	0	0.015	-0.002	23.702	0.025	0.025	0.000	0.000	0.000	0.000
99	A	165	GLY	0	0.085	0.053	19.814	0.379	0.379	0.000	0.000	0.000	0.000
100	A	166	LYS	1	0.945	0.961	18.283	-16.191	-16.191	0.000	0.000	0.000	0.000
101	A	167	ASP	-1	-0.847	-0.917	17.520	17.211	17.211	0.000	0.000	0.000	0.000
102	A	168	MET	0	0.005	0.012	20.539	-0.962	-0.962	0.000	0.000	0.000	0.000
103	A	169	ALA	0	-0.039	0.011	23.315	-0.734	-0.734	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.808	-0.893	21.983	13.647	13.647	0.000	0.000	0.000	0.000
105	A	171	SER	0	-0.106	-0.079	24.618	-0.610	-0.610	0.000	0.000	0.000	0.000
106	A	172	LEU	0	-0.039	-0.027	26.339	-0.554	-0.554	0.000	0.000	0.000	0.000
107	A	173	GLY	0	-0.022	-0.003	28.546	-0.399	-0.399	0.000	0.000	0.000	0.000
108	A	174	LEU	0	-0.054	-0.010	28.067	-0.314	-0.314	0.000	0.000	0.000	0.000
109	A	175	ARG	1	0.796	0.864	24.899	-11.788	-11.788	0.000	0.000	0.000	0.000
110	A	176	LEU	0	0.019	0.002	26.650	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	177	ASN	0	0.015	0.001	28.957	-0.358	-0.358	0.000	0.000	0.000	0.000
112	A	178	ASP	-1	-0.804	-0.881	31.413	9.540	9.540	0.000	0.000	0.000	0.000
113	A	179	SER	0	-0.065	-0.046	32.767	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	180	VAL	0	0.014	0.014	30.459	0.044	0.044	0.000	0.000	0.000	0.000
115	A	181	THR	0	-0.048	-0.016	33.757	-0.154	-0.154	0.000	0.000	0.000	0.000
116	A	182	LEU	0	0.022	0.023	30.978	0.204	0.204	0.000	0.000	0.000	0.000
117	A	183	VAL	0	0.002	-0.016	33.883	-0.394	-0.394	0.000	0.000	0.000	0.000
118	A	184	LEU	0	0.036	0.010	32.977	0.305	0.305	0.000	0.000	0.000	0.000
119	A	185	PRO	0	-0.012	-0.008	34.549	-0.317	-0.317	0.000	0.000	0.000	0.000
120	A	186	GLU	-1	-0.838	-0.926	37.424	8.157	8.157	0.000	0.000	0.000	0.000
121	A	187	ALA	0	0.018	0.019	40.131	-0.139	-0.139	0.000	0.000	0.000	0.000
122	A	188	THR	0	-0.013	-0.004	41.980	-0.169	-0.169	0.000	0.000	0.000	0.000
123	A	189	PRO	0	0.015	0.008	45.744	0.051	0.051	0.000	0.000	0.000	0.000
124	A	190	SER	0	-0.042	-0.008	47.970	-0.115	-0.115	0.000	0.000	0.000	0.000
125	A	191	PRO	0	0.068	0.010	47.954	0.117	0.117	0.000	0.000	0.000	0.000
126	A	192	ALA	0	-0.012	0.004	46.205	0.088	0.088	0.000	0.000	0.000	0.000
127	A	193	GLY	0	0.004	0.016	43.883	0.162	0.162	0.000	0.000	0.000	0.000
128	A	194	VAL	0	-0.043	-0.040	39.126	0.147	0.147	0.000	0.000	0.000	0.000
129	A	195	VAL	0	-0.012	-0.008	42.412	-0.154	-0.154	0.000	0.000	0.000	0.000
130	A	196	PRO	0	-0.035	-0.008	39.726	0.131	0.131	0.000	0.000	0.000	0.000
131	A	197	ARG	1	0.901	0.958	39.228	-8.049	-8.049	0.000	0.000	0.000	0.000
132	A	198	PHE	0	0.003	0.003	38.081	0.262	0.262	0.000	0.000	0.000	0.000
133	A	199	LYS	1	0.879	0.956	37.095	-8.524	-8.524	0.000	0.000	0.000	0.000
134	A	200	ARG	1	0.923	0.963	36.577	-7.892	-7.892	0.000	0.000	0.000	0.000
135	A	201	PHE	0	0.013	-0.004	32.461	-0.140	-0.140	0.000	0.000	0.000	0.000
136	A	202	LYS	1	0.864	0.934	33.337	-9.135	-9.135	0.000	0.000	0.000	0.000
137	A	203	VAL	0	0.025	0.020	27.145	0.194	0.194	0.000	0.000	0.000	0.000
138	A	204	VAL	0	0.000	0.003	27.923	-0.197	-0.197	0.000	0.000	0.000	0.000
139	A	205	GLY	0	0.016	-0.009	24.713	0.125	0.125	0.000	0.000	0.000	0.000
140	A	206	ILE	0	-0.016	0.002	20.584	-0.206	-0.206	0.000	0.000	0.000	0.000
141	A	207	PHE	0	-0.006	0.009	16.722	0.182	0.182	0.000	0.000	0.000	0.000
142	A	208	SER	0	-0.047	-0.021	14.828	-0.195	-0.195	0.000	0.000	0.000	0.000
143	A	209	VAL	0	-0.041	-0.028	11.545	1.177	1.177	0.000	0.000	0.000	0.000
144	A	210	GLY	0	0.013	-0.017	10.775	3.640	3.640	0.000	0.000	0.000	0.000
145	A	211	ALA	0	0.037	0.027	11.815	-1.712	-1.712	0.000	0.000	0.000	0.000
146	A	212	GLU	-1	-0.941	-0.966	13.711	19.275	19.275	0.000	0.000	0.000	0.000
147	A	213	VAL	0	0.017	-0.004	13.895	-1.136	-1.136	0.000	0.000	0.000	0.000
148	A	214	ASP	-1	-0.781	-0.900	15.242	20.013	20.013	0.000	0.000	0.000	0.000
149	A	215	SER	0	-0.023	-0.015	17.777	-1.232	-1.232	0.000	0.000	0.000	0.000
150	A	216	MET	0	0.000	0.009	18.972	-0.770	-0.770	0.000	0.000	0.000	0.000
151	A	217	VAL	0	-0.012	0.010	19.126	-0.689	-0.689	0.000	0.000	0.000	0.000
152	A	218	GLY	0	0.005	-0.005	21.891	0.240	0.240	0.000	0.000	0.000	0.000
153	A	219	TYR	0	-0.026	-0.002	18.804	-0.209	-0.209	0.000	0.000	0.000	0.000
154	A	220	ILE	0	0.037	0.013	25.471	-0.234	-0.234	0.000	0.000	0.000	0.000
155	A	221	ALA	0	0.058	0.037	28.832	0.201	0.201	0.000	0.000	0.000	0.000
156	A	222	LEU	0	0.017	0.003	30.146	-0.178	-0.178	0.000	0.000	0.000	0.000
157	A	223	TYR	0	0.030	0.006	31.771	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	224	ASP	-1	-0.799	-0.890	33.705	8.799	8.799	0.000	0.000	0.000	0.000
159	A	225	ALA	0	-0.011	-0.012	31.648	-0.138	-0.138	0.000	0.000	0.000	0.000
160	A	226	SER	0	0.056	0.027	33.714	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	227	THR	0	0.000	-0.004	36.650	-0.311	-0.311	0.000	0.000	0.000	0.000
162	A	228	LEU	0	-0.054	-0.032	34.295	-0.264	-0.264	0.000	0.000	0.000	0.000
163	A	229	LEU	0	-0.039	-0.016	34.587	-0.148	-0.148	0.000	0.000	0.000	0.000
164	A	230	ARG	1	0.856	0.939	38.730	-7.789	-7.789	0.000	0.000	0.000	0.000
165	A	231	LEU	0	-0.011	0.003	37.975	-0.165	-0.165	0.000	0.000	0.000	0.000
166	A	232	PRO	0	-0.012	-0.007	41.139	0.031	0.031	0.000	0.000	0.000	0.000
167	A	233	ASP	-1	-0.831	-0.913	38.567	8.259	8.259	0.000	0.000	0.000	0.000
168	A	234	GLY	0	0.023	-0.008	36.707	-0.142	-0.142	0.000	0.000	0.000	0.000
169	A	235	ALA	0	-0.051	-0.012	31.595	0.181	0.181	0.000	0.000	0.000	0.000
170	A	236	GLN	0	0.081	0.044	30.164	-0.082	-0.082	0.000	0.000	0.000	0.000
171	A	237	GLY	0	0.052	0.015	30.393	-0.188	-0.188	0.000	0.000	0.000	0.000
172	A	238	VAL	0	-0.042	-0.009	28.244	0.091	0.091	0.000	0.000	0.000	0.000
173	A	239	ARG	1	0.911	0.951	17.065	-15.947	-15.947	0.000	0.000	0.000	0.000
174	A	240	LEU	0	0.022	-0.003	23.249	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	241	LYS	1	0.913	0.970	16.540	-16.423	-16.423	0.000	0.000	0.000	0.000
176	A	242	LEU	0	-0.005	-0.002	18.867	-0.642	-0.642	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.848	-0.909	18.005	14.587	14.587	0.000	0.000	0.000	0.000
178	A	244	ASP	-1	-0.878	-0.944	16.810	16.287	16.287	0.000	0.000	0.000	0.000
179	A	245	ILE	0	0.004	0.002	13.255	-0.452	-0.452	0.000	0.000	0.000	0.000
180	A	246	PHE	0	-0.018	-0.008	13.373	-0.360	-0.360	0.000	0.000	0.000	0.000
181	A	247	ALA	0	-0.001	0.012	18.794	-0.635	-0.635	0.000	0.000	0.000	0.000
182	A	248	ALA	0	-0.008	-0.013	20.442	-0.533	-0.533	0.000	0.000	0.000	0.000
183	A	249	PRO	0	-0.050	-0.028	21.775	-0.435	-0.435	0.000	0.000	0.000	0.000
184	A	250	GLN	0	0.092	0.042	23.892	-0.160	-0.160	0.000	0.000	0.000	0.000
185	A	251	VAL	0	0.018	0.023	24.643	-0.380	-0.380	0.000	0.000	0.000	0.000
186	A	252	ALA	0	0.023	0.010	26.150	-0.366	-0.366	0.000	0.000	0.000	0.000
187	A	253	ASP	-1	-0.866	-0.931	28.026	9.778	9.778	0.000	0.000	0.000	0.000
188	A	254	ASP	-1	-0.962	-0.984	30.278	9.269	9.269	0.000	0.000	0.000	0.000
189	A	255	ILE	0	-0.064	-0.032	28.562	-0.328	-0.328	0.000	0.000	0.000	0.000
190	A	256	VAL	0	-0.005	-0.016	31.490	-0.283	-0.283	0.000	0.000	0.000	0.000
191	A	257	LYS	1	0.844	0.927	32.749	-9.453	-9.453	0.000	0.000	0.000	0.000
192	A	258	ASN	0	-0.054	-0.015	35.912	-0.449	-0.449	0.000	0.000	0.000	0.000
193	A	259	LEU	0	-0.058	-0.021	33.990	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	260	PRO	0	0.011	0.005	38.210	-0.093	-0.093	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.038	0.008	38.997	0.184	0.184	0.000	0.000	0.000	0.000
196	A	262	ASN	0	-0.026	-0.005	38.322	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	263	PHE	0	0.026	-0.009	34.119	0.201	0.201	0.000	0.000	0.000	0.000
198	A	264	TYR	0	-0.018	-0.005	30.572	-0.141	-0.141	0.000	0.000	0.000	0.000
199	A	265	ALA	0	0.052	0.032	28.564	0.191	0.191	0.000	0.000	0.000	0.000
200	A	266	THR	0	-0.047	0.008	25.245	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	267	ASN	0	0.094	0.058	22.571	0.523	0.523	0.000	0.000	0.000	0.000
202	A	268	TRP	0	-0.031	-0.024	16.683	0.063	0.063	0.000	0.000	0.000	0.000
203	A	269	THR	0	-0.082	-0.061	19.666	0.148	0.148	0.000	0.000	0.000	0.000
204	A	270	TYR	0	-0.042	-0.018	21.253	-0.405	-0.405	0.000	0.000	0.000	0.000
205	A	271	THR	0	0.032	0.005	20.857	0.354	0.354	0.000	0.000	0.000	0.000
206	A	272	HIS	0	-0.040	-0.033	23.058	0.137	0.137	0.000	0.000	0.000	0.000
207	A	273	GLY	0	0.047	0.013	26.269	-0.358	-0.358	0.000	0.000	0.000	0.000
208	A	274	ASN	0	-0.032	-0.002	24.408	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	275	LEU	0	-0.006	0.016	26.539	-0.099	-0.099	0.000	0.000	0.000	0.000
210	A	276	PHE	0	0.030	0.015	30.228	0.024	0.024	0.000	0.000	0.000	0.000
211	A	277	ASN	0	-0.030	-0.006	32.157	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)