FMO DATABASE

FMODB ID: 7664K

Calculation Name: 5C5S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C5S

Chain ID: A

ChEMBL ID:

UniProt ID: Q13459

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2444639.111946
FMO2-HF: Nuclear repulsion	2360716.198439
FMO2-HF: Total energy	-83922.913507
FMO2-MP2: Total energy	-84164.399497

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:109:PHE)

Summations of interaction energy for fragment #1(A:109: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.
-5.577	-2.575	1.249	-1.358	-2.893	-0.001

Interaction energy analysis for fragmet #1(A:109:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.014

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	111	GLY	0	-0.006	0.002	3.848	-1.318	0.116	-0.021	-0.605	-0.808	0.001
4	A	112	VAL	0	-0.039	-0.006	2.428	-0.115	0.571	1.260	-0.522	-1.423	-0.002
5	A	113	GLU	-1	-0.917	-0.958	3.743	-3.190	-2.811	0.003	-0.136	-0.247	-0.001
6	A	114	PRO	0	-0.038	-0.018	3.807	-0.117	0.386	0.007	-0.095	-0.415	0.001
7	A	115	GLY	0	-0.011	0.016	5.618	0.315	0.315	0.000	0.000	0.000	0.000
8	A	116	HIS	0	0.016	-0.028	9.146	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	117	PHE	0	-0.064	-0.038	11.604	0.054	0.054	0.000	0.000	0.000	0.000
10	A	118	GLY	0	0.014	0.011	10.611	0.012	0.012	0.000	0.000	0.000	0.000
11	A	119	VAL	0	-0.015	0.004	6.320	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	120	CYS	0	-0.012	-0.020	7.795	0.086	0.086	0.000	0.000	0.000	0.000
13	A	121	VAL	0	0.051	0.020	9.704	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	122	ASP	-1	-0.862	-0.936	11.145	-0.575	-0.575	0.000	0.000	0.000	0.000
15	A	123	SER	0	-0.075	-0.032	7.316	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	124	LEU	0	-0.063	-0.032	9.315	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	125	THR	0	-0.036	-0.009	11.797	0.095	0.095	0.000	0.000	0.000	0.000
18	A	126	SER	0	-0.036	-0.033	13.404	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	127	ASP	-1	-0.862	-0.934	15.756	-0.319	-0.319	0.000	0.000	0.000	0.000
20	A	128	LYS	1	0.872	0.931	18.152	0.374	0.374	0.000	0.000	0.000	0.000
21	A	129	ALA	0	-0.032	-0.013	16.751	0.019	0.019	0.000	0.000	0.000	0.000
22	A	130	SER	0	0.083	0.058	17.433	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	131	VAL	0	-0.001	0.003	18.972	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	132	PRO	0	0.029	0.019	14.968	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	133	ILE	0	0.055	0.019	15.909	0.045	0.045	0.000	0.000	0.000	0.000
26	A	134	VAL	0	0.001	-0.007	15.093	0.042	0.042	0.000	0.000	0.000	0.000
27	A	135	LEU	0	-0.019	0.002	18.002	0.037	0.037	0.000	0.000	0.000	0.000
28	A	136	GLU	-1	-0.769	-0.869	19.947	-0.215	-0.215	0.000	0.000	0.000	0.000
29	A	137	LYS	1	0.831	0.920	20.818	0.303	0.303	0.000	0.000	0.000	0.000
30	A	138	LEU	0	-0.038	-0.023	20.579	0.026	0.026	0.000	0.000	0.000	0.000
31	A	139	LEU	0	-0.038	-0.023	23.701	0.022	0.022	0.000	0.000	0.000	0.000
32	A	140	GLU	-1	-0.880	-0.940	25.699	-0.175	-0.175	0.000	0.000	0.000	0.000
33	A	141	HIS	0	0.089	0.040	26.803	0.011	0.011	0.000	0.000	0.000	0.000
34	A	142	VAL	0	-0.045	-0.035	27.971	0.015	0.015	0.000	0.000	0.000	0.000
35	A	143	GLU	-1	-0.789	-0.875	29.052	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	144	MET	0	-0.025	0.011	31.391	0.014	0.014	0.000	0.000	0.000	0.000
37	A	145	HIS	0	-0.059	-0.025	31.076	0.012	0.012	0.000	0.000	0.000	0.000
38	A	146	GLY	0	-0.021	-0.015	33.296	0.006	0.006	0.000	0.000	0.000	0.000
39	A	147	LEU	0	0.018	0.029	33.021	0.004	0.004	0.000	0.000	0.000	0.000
40	A	148	TYR	0	0.036	0.015	35.830	0.004	0.004	0.000	0.000	0.000	0.000
41	A	149	THR	0	-0.081	-0.043	35.400	0.006	0.006	0.000	0.000	0.000	0.000
42	A	150	GLU	-1	-0.837	-0.918	37.206	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	151	GLY	0	-0.034	-0.033	36.950	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	152	LEU	0	0.032	0.032	31.780	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	153	TYR	0	0.011	-0.020	26.544	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	154	ARG	1	0.962	0.999	30.726	0.086	0.086	0.000	0.000	0.000	0.000
47	A	155	LYS	1	0.817	0.908	32.983	0.092	0.092	0.000	0.000	0.000	0.000
48	A	156	SER	0	0.008	0.012	30.212	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	157	GLY	0	0.018	0.007	29.755	0.006	0.006	0.000	0.000	0.000	0.000
50	A	158	ALA	0	-0.001	0.002	30.010	0.002	0.002	0.000	0.000	0.000	0.000
51	A	159	ALA	0	0.070	0.037	26.604	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	160	ASN	0	0.009	0.007	25.149	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	161	ARG	1	0.925	0.952	24.679	0.141	0.141	0.000	0.000	0.000	0.000
54	A	162	THR	0	0.007	-0.016	23.471	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	163	ARG	1	0.899	0.961	20.247	0.124	0.124	0.000	0.000	0.000	0.000
56	A	164	GLU	-1	-0.897	-0.956	20.186	-0.159	-0.159	0.000	0.000	0.000	0.000
57	A	165	LEU	0	0.007	0.017	20.941	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	166	ARG	1	0.854	0.907	13.685	0.265	0.265	0.000	0.000	0.000	0.000
59	A	167	GLN	0	-0.043	-0.036	16.271	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	168	ALA	0	-0.005	0.000	16.234	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	169	LEU	0	0.000	-0.010	17.549	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	170	GLN	0	0.034	0.034	11.173	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	171	THR	0	-0.015	0.003	12.633	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	172	ASP	-1	-0.759	-0.900	13.278	-0.514	-0.514	0.000	0.000	0.000	0.000
65	A	173	PRO	0	-0.032	0.002	14.844	0.068	0.068	0.000	0.000	0.000	0.000
66	A	174	ALA	0	-0.006	-0.001	17.846	0.047	0.047	0.000	0.000	0.000	0.000
67	A	175	ALA	0	0.001	0.008	19.855	0.042	0.042	0.000	0.000	0.000	0.000
68	A	176	VAL	0	-0.047	-0.022	19.992	0.034	0.034	0.000	0.000	0.000	0.000
69	A	177	LYS	1	0.937	0.980	22.779	0.205	0.205	0.000	0.000	0.000	0.000
70	A	178	LEU	0	0.055	0.019	23.402	0.009	0.009	0.000	0.000	0.000	0.000
71	A	179	GLU	-1	-0.789	-0.900	26.989	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	180	ASN	0	-0.113	-0.045	28.567	0.018	0.018	0.000	0.000	0.000	0.000
73	A	181	PHE	0	-0.051	-0.028	24.003	0.004	0.004	0.000	0.000	0.000	0.000
74	A	182	PRO	0	0.025	0.015	29.166	0.003	0.003	0.000	0.000	0.000	0.000
75	A	183	ILE	0	0.108	0.043	29.833	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	184	HIS	0	0.019	-0.006	29.923	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	185	ALA	0	-0.020	-0.009	26.960	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	186	ILE	0	0.015	0.018	25.528	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	187	THR	0	0.012	0.008	25.030	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	188	GLY	0	-0.026	-0.016	25.710	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	189	VAL	0	0.023	0.003	20.165	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	190	LEU	0	0.008	0.029	20.598	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	191	LYS	1	0.880	0.916	21.117	0.136	0.136	0.000	0.000	0.000	0.000
84	A	192	GLN	0	-0.117	-0.063	18.387	0.007	0.007	0.000	0.000	0.000	0.000
85	A	193	TRP	0	0.022	-0.002	14.067	0.022	0.022	0.000	0.000	0.000	0.000
86	A	194	LEU	0	0.010	0.010	16.523	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	195	ARG	1	0.893	0.932	18.017	0.170	0.170	0.000	0.000	0.000	0.000
88	A	196	GLU	-1	-0.795	-0.874	14.143	-0.269	-0.269	0.000	0.000	0.000	0.000
89	A	197	LEU	0	0.013	0.031	13.059	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	198	PRO	0	-0.022	-0.012	9.222	0.054	0.054	0.000	0.000	0.000	0.000
91	A	199	GLU	-1	-0.847	-0.912	12.111	-0.245	-0.245	0.000	0.000	0.000	0.000
92	A	200	PRO	0	-0.057	-0.013	15.154	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	201	LEU	0	0.067	0.025	17.578	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	202	MET	0	-0.050	-0.003	19.046	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	203	THR	0	-0.026	-0.014	18.223	0.023	0.023	0.000	0.000	0.000	0.000
96	A	204	PHE	0	0.002	-0.033	16.245	0.018	0.018	0.000	0.000	0.000	0.000
97	A	205	ALA	0	-0.033	-0.011	20.290	0.020	0.020	0.000	0.000	0.000	0.000
98	A	206	GLN	0	0.056	0.032	22.136	0.001	0.001	0.000	0.000	0.000	0.000
99	A	207	TYR	0	-0.030	-0.023	23.937	0.008	0.008	0.000	0.000	0.000	0.000
100	A	208	GLY	0	-0.009	-0.025	25.551	0.008	0.008	0.000	0.000	0.000	0.000
101	A	209	ASP	-1	-0.825	-0.919	27.204	-0.105	-0.105	0.000	0.000	0.000	0.000
102	A	210	PHE	0	0.022	-0.007	24.729	0.007	0.007	0.000	0.000	0.000	0.000
103	A	211	LEU	0	-0.086	-0.037	29.737	0.007	0.007	0.000	0.000	0.000	0.000
104	A	212	ARG	1	0.853	0.902	31.120	0.081	0.081	0.000	0.000	0.000	0.000
105	A	213	ALA	0	0.003	0.016	33.052	0.005	0.005	0.000	0.000	0.000	0.000
106	A	214	VAL	0	-0.029	-0.027	33.879	0.004	0.004	0.000	0.000	0.000	0.000
107	A	215	GLU	-1	-0.870	-0.911	35.735	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	216	LEU	0	-0.038	0.002	38.145	0.005	0.005	0.000	0.000	0.000	0.000
109	A	217	PRO	0	-0.002	0.001	40.412	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	218	GLU	-1	-0.847	-0.911	43.774	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	219	LYS	1	0.952	0.985	41.546	0.070	0.070	0.000	0.000	0.000	0.000
112	A	220	GLN	0	-0.066	-0.055	40.779	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	221	GLU	-1	-0.804	-0.912	40.617	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	222	GLN	0	-0.009	-0.006	38.054	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	223	LEU	0	-0.045	-0.035	36.443	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	224	ALA	0	-0.009	-0.004	35.670	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	225	ALA	0	0.023	0.021	35.218	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	226	ILE	0	0.014	-0.008	31.078	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	227	TYR	0	-0.021	-0.038	30.840	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	228	ALA	0	0.002	0.011	31.128	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	229	VAL	0	-0.018	-0.007	26.953	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	230	LEU	0	-0.044	-0.030	26.658	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	231	GLU	-1	-0.927	-0.960	26.151	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	232	HIS	0	-0.075	-0.028	25.606	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	233	LEU	0	-0.071	-0.011	21.710	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	234	PRO	0	0.004	0.000	17.733	0.000	0.000	0.000	0.000	0.000	0.000
127	A	235	GLU	-1	-0.878	-0.936	18.665	-0.283	-0.283	0.000	0.000	0.000	0.000
128	A	236	ALA	0	0.065	0.038	15.497	0.008	0.008	0.000	0.000	0.000	0.000
129	A	237	ASN	0	-0.045	-0.045	16.592	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	238	HIS	0	0.008	0.019	18.851	0.003	0.003	0.000	0.000	0.000	0.000
131	A	239	ASN	0	0.063	0.024	20.033	0.000	0.000	0.000	0.000	0.000	0.000
132	A	240	SER	0	-0.034	-0.027	18.222	0.000	0.000	0.000	0.000	0.000	0.000
133	A	241	LEU	0	-0.021	-0.015	20.718	0.015	0.015	0.000	0.000	0.000	0.000
134	A	242	GLU	-1	-0.940	-0.958	23.367	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	243	ARG	1	0.774	0.854	23.350	0.231	0.231	0.000	0.000	0.000	0.000
136	A	244	LEU	0	-0.007	-0.010	23.053	0.012	0.012	0.000	0.000	0.000	0.000
137	A	245	ILE	0	0.002	-0.010	25.559	0.015	0.015	0.000	0.000	0.000	0.000
138	A	246	PHE	0	0.019	0.011	28.616	0.015	0.015	0.000	0.000	0.000	0.000
139	A	247	HIS	0	-0.004	-0.003	27.807	0.014	0.014	0.000	0.000	0.000	0.000
140	A	248	LEU	0	0.007	-0.013	27.909	0.011	0.011	0.000	0.000	0.000	0.000
141	A	249	VAL	0	-0.036	-0.013	31.249	0.010	0.010	0.000	0.000	0.000	0.000
142	A	250	LYS	1	0.880	0.932	31.756	0.161	0.161	0.000	0.000	0.000	0.000
143	A	251	VAL	0	-0.018	-0.002	31.835	0.006	0.006	0.000	0.000	0.000	0.000
144	A	252	ALA	0	0.007	0.013	34.895	0.007	0.007	0.000	0.000	0.000	0.000
145	A	253	LEU	0	-0.041	-0.026	37.123	0.008	0.008	0.000	0.000	0.000	0.000
146	A	254	LEU	0	-0.008	0.008	38.057	0.005	0.005	0.000	0.000	0.000	0.000
147	A	255	GLU	-1	-0.807	-0.885	40.090	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	256	ASP	-1	-0.944	-0.989	40.908	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	257	VAL	0	-0.069	-0.029	41.858	0.003	0.003	0.000	0.000	0.000	0.000
150	A	258	ASN	0	-0.027	-0.032	37.444	0.003	0.003	0.000	0.000	0.000	0.000
151	A	259	ARG	1	0.834	0.906	38.875	0.075	0.075	0.000	0.000	0.000	0.000
152	A	260	MET	0	-0.091	-0.023	34.002	0.003	0.003	0.000	0.000	0.000	0.000
153	A	261	SER	0	0.060	0.047	37.528	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	262	PRO	0	0.025	-0.014	35.677	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	263	GLY	0	0.061	0.045	35.077	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	264	ALA	0	-0.037	-0.021	35.616	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	265	LEU	0	0.003	-0.008	31.712	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	266	ALA	0	0.028	0.021	30.933	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	267	ILE	0	-0.007	-0.003	30.909	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	268	ILE	0	-0.089	-0.037	28.576	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	269	PHE	0	0.033	-0.009	24.912	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	270	ALA	0	0.027	0.025	25.943	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	271	PRO	0	0.008	0.007	26.143	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	272	CYS	0	-0.125	-0.056	22.609	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	273	LEU	0	-0.015	0.001	21.392	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	274	LEU	0	0.010	0.005	22.298	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	275	ARG	1	0.876	0.939	15.935	0.252	0.252	0.000	0.000	0.000	0.000
168	A	276	CYS	0	-0.007	-0.002	22.708	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	277	PRO	0	0.040	0.017	21.377	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	278	ASP	-1	-0.930	-0.947	19.587	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	279	ASN	0	-0.030	-0.014	22.379	0.004	0.004	0.000	0.000	0.000	0.000
172	A	280	SER	0	-0.038	-0.024	24.479	0.004	0.004	0.000	0.000	0.000	0.000
173	A	281	ASP	-1	-0.805	-0.916	27.330	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	282	PRO	0	0.013	0.008	29.444	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	283	LEU	0	-0.019	-0.009	30.961	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	284	THR	0	-0.030	-0.026	32.258	0.001	0.001	0.000	0.000	0.000	0.000
177	A	285	SER	0	-0.043	-0.026	30.199	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	286	MET	0	-0.013	-0.007	31.720	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	287	LYS	1	0.971	0.972	35.023	0.050	0.050	0.000	0.000	0.000	0.000
180	A	288	ASP	-1	-0.749	-0.853	30.426	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	289	VAL	0	0.053	0.034	30.019	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	290	LEU	0	0.007	0.007	31.980	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	291	LYS	1	0.823	0.924	33.183	0.069	0.069	0.000	0.000	0.000	0.000
184	A	292	ILE	0	0.037	0.014	27.559	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	293	THR	0	-0.039	-0.032	30.802	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	294	THR	0	-0.024	-0.026	32.712	0.000	0.000	0.000	0.000	0.000	0.000
187	A	295	CYS	0	-0.029	0.003	31.008	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	296	VAL	0	0.034	0.015	28.341	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	297	GLU	-1	-0.835	-0.923	31.284	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	298	MET	0	-0.066	-0.034	34.762	0.002	0.002	0.000	0.000	0.000	0.000
191	A	299	LEU	0	0.034	0.035	29.037	0.002	0.002	0.000	0.000	0.000	0.000
192	A	300	ILE	0	0.014	-0.001	30.972	0.000	0.000	0.000	0.000	0.000	0.000
193	A	301	LYS	1	0.850	0.913	34.012	0.087	0.087	0.000	0.000	0.000	0.000
194	A	302	GLU	-1	-0.770	-0.834	36.446	-0.086	-0.086	0.000	0.000	0.000	0.000
195	A	303	GLN	0	0.049	0.031	31.841	0.008	0.008	0.000	0.000	0.000	0.000
196	A	304	MET	0	0.013	0.008	35.709	0.001	0.001	0.000	0.000	0.000	0.000
197	A	305	ARG	1	0.795	0.870	37.937	0.085	0.085	0.000	0.000	0.000	0.000
198	A	306	LYS	1	0.824	0.890	36.202	0.107	0.107	0.000	0.000	0.000	0.000
199	A	307	TYR	0	-0.001	0.010	36.467	0.000	0.000	0.000	0.000	0.000	0.000
200	A	308	LYS	1	0.947	0.957	39.315	0.089	0.089	0.000	0.000	0.000	0.000
201	A	309	VAL	0	-0.025	-0.001	42.825	0.003	0.003	0.000	0.000	0.000	0.000
202	A	310	LYS	1	0.997	0.998	38.330	0.101	0.101	0.000	0.000	0.000	0.000
203	A	311	MET	0	-0.057	-0.016	40.366	0.000	0.000	0.000	0.000	0.000	0.000
204	A	312	GLU	-1	-0.901	-0.955	43.467	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	313	GLU	-1	-0.965	-0.967	44.615	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	314	ILE	0	-0.036	-0.031	40.548	0.000	0.000	0.000	0.000	0.000	0.000
207	A	315	SER	0	-0.090	-0.020	45.096	0.001	0.001	0.000	0.000	0.000	0.000
208	A	316	GLN	0	-0.048	-0.039	47.820	0.006	0.006	0.000	0.000	0.000	0.000
209	A	317	LEU	0	-0.030	-0.004	49.585	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	318	GLU	-1	-0.959	-0.975	51.531	-0.059	-0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:109:PHE)