FMO DATABASE

FMODB ID: 39L5L

Calculation Name: 4PDP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PDP

Chain ID: A

ChEMBL ID:

UniProt ID: P22216

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3613451.800566
FMO2-HF: Nuclear repulsion	3506840.281392
FMO2-HF: Total energy	-106611.519175
FMO2-MP2: Total energy	-106922.537031

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:191:THR)

Summations of interaction energy for fragment #1(A:191:THR)

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.
-2.176	1.851	0.127	-1.817	-2.337	0.009

Interaction energy analysis for fragmet #1(A:191:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.009

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	193	ILE	0	0.059	0.043	3.793	-1.393	0.758	-0.030	-1.099	-1.022	0.003
4	A	194	PHE	0	0.020	0.001	6.446	-0.381	-0.381	0.000	0.000	0.000	0.000
5	A	195	LYS	1	0.942	0.979	4.556	3.326	3.422	-0.001	-0.011	-0.083	0.000
6	A	196	ASP	-1	-0.812	-0.866	6.629	0.201	0.201	0.000	0.000	0.000	0.000
7	A	197	PHE	0	-0.027	-0.021	9.323	0.022	0.022	0.000	0.000	0.000	0.000
8	A	198	SER	0	-0.047	-0.013	11.591	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	199	ILE	0	-0.038	-0.023	10.852	0.029	0.029	0.000	0.000	0.000	0.000
10	A	200	ILE	0	-0.002	0.006	14.991	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	210	ALA	0	0.004	0.003	18.281	0.003	0.003	0.000	0.000	0.000	0.000
12	A	211	THR	0	-0.038	-0.028	17.557	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	212	VAL	0	0.029	0.019	17.018	0.052	0.052	0.000	0.000	0.000	0.000
14	A	213	LYS	1	0.941	0.986	15.603	-0.259	-0.259	0.000	0.000	0.000	0.000
15	A	214	LYS	1	1.031	1.011	17.643	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	215	ALA	0	0.000	-0.002	13.653	0.003	0.003	0.000	0.000	0.000	0.000
17	A	216	ILE	0	0.007	0.010	15.740	0.007	0.007	0.000	0.000	0.000	0.000
18	A	217	GLU	-1	-0.800	-0.853	13.811	0.216	0.216	0.000	0.000	0.000	0.000
19	A	218	ARG	1	0.866	0.916	11.810	0.157	0.157	0.000	0.000	0.000	0.000
20	A	219	THR	0	0.014	0.006	14.043	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	220	THR	0	-0.050	-0.053	16.599	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	221	GLY	0	0.041	0.032	18.257	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	222	LYS	1	0.925	0.970	18.804	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	223	THR	0	-0.019	-0.020	18.399	0.011	0.011	0.000	0.000	0.000	0.000
25	A	224	PHE	0	0.001	-0.006	15.656	0.009	0.009	0.000	0.000	0.000	0.000
26	A	225	SER	0	-0.040	-0.012	17.244	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	226	VAL	0	0.007	-0.001	11.614	0.067	0.067	0.000	0.000	0.000	0.000
28	A	227	LYS	1	0.891	0.940	14.282	-0.465	-0.465	0.000	0.000	0.000	0.000
29	A	228	ILE	0	0.002	0.001	11.903	0.097	0.097	0.000	0.000	0.000	0.000
30	A	229	ILE	0	0.017	-0.007	13.176	-0.108	-0.108	0.000	0.000	0.000	0.000
31	A	230	SER	0	0.005	-0.005	13.348	0.026	0.026	0.000	0.000	0.000	0.000
32	A	231	LYS	1	0.879	0.949	9.427	-0.267	-0.267	0.000	0.000	0.000	0.000
33	A	232	ARG	1	0.849	0.932	14.634	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	233	LYS	1	0.888	0.940	17.728	-0.219	-0.219	0.000	0.000	0.000	0.000
35	A	234	VAL	0	0.067	0.023	19.212	0.009	0.009	0.000	0.000	0.000	0.000
36	A	235	ILE	0	0.033	0.012	21.726	0.007	0.007	0.000	0.000	0.000	0.000
37	A	236	GLY	0	0.081	0.065	22.111	0.006	0.006	0.000	0.000	0.000	0.000
38	A	237	ASN	0	-0.064	-0.044	18.285	0.046	0.046	0.000	0.000	0.000	0.000
39	A	238	MET	0	-0.013	-0.024	18.106	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	239	ASP	-1	-0.810	-0.894	17.279	0.188	0.188	0.000	0.000	0.000	0.000
41	A	240	GLY	0	0.025	0.016	19.292	0.001	0.001	0.000	0.000	0.000	0.000
42	A	241	VAL	0	-0.001	-0.007	13.788	0.011	0.011	0.000	0.000	0.000	0.000
43	A	242	THR	0	0.013	0.014	14.770	0.023	0.023	0.000	0.000	0.000	0.000
44	A	243	ARG	1	0.892	0.935	15.698	-0.198	-0.198	0.000	0.000	0.000	0.000
45	A	244	GLU	-1	-0.773	-0.888	17.149	0.333	0.333	0.000	0.000	0.000	0.000
46	A	245	LEU	0	-0.012	-0.013	11.422	0.000	0.000	0.000	0.000	0.000	0.000
47	A	246	GLU	-1	-0.832	-0.898	15.406	0.194	0.194	0.000	0.000	0.000	0.000
48	A	247	VAL	0	0.020	0.007	17.888	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	248	LEU	0	-0.014	-0.017	17.490	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	249	GLN	0	-0.079	-0.022	13.999	0.005	0.005	0.000	0.000	0.000	0.000
51	A	250	LYS	1	0.764	0.875	18.191	-0.206	-0.206	0.000	0.000	0.000	0.000
52	A	251	LEU	0	-0.003	0.005	21.666	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	252	ASN	0	-0.043	-0.026	22.764	0.029	0.029	0.000	0.000	0.000	0.000
54	A	253	HIS	0	0.064	0.029	24.986	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	254	PRO	0	0.019	0.008	26.685	0.011	0.011	0.000	0.000	0.000	0.000
56	A	255	ARG	1	0.787	0.857	28.415	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	256	ILE	0	-0.028	-0.014	23.778	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	257	VAL	0	-0.024	0.013	20.532	0.005	0.005	0.000	0.000	0.000	0.000
59	A	258	ARG	1	0.924	0.958	19.435	-0.227	-0.227	0.000	0.000	0.000	0.000
60	A	259	LEU	0	0.009	-0.001	13.257	0.017	0.017	0.000	0.000	0.000	0.000
61	A	260	LYS	1	0.829	0.910	12.478	-0.387	-0.387	0.000	0.000	0.000	0.000
62	A	261	GLY	0	0.009	-0.014	9.992	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	262	PHE	0	0.007	-0.006	7.423	-0.135	-0.135	0.000	0.000	0.000	0.000
64	A	263	TYR	0	-0.055	-0.055	3.211	-1.188	-0.038	0.156	-0.532	-0.775	0.007
65	A	264	GLU	-1	-0.852	-0.917	3.844	-1.219	-1.063	-0.001	-0.048	-0.107	0.000
66	A	265	ASP	-1	-0.787	-0.868	3.906	-0.308	0.166	0.003	-0.127	-0.350	-0.001
67	A	266	THR	0	0.013	-0.022	5.789	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	267	GLU	-1	-0.804	-0.871	8.487	0.031	0.031	0.000	0.000	0.000	0.000
69	A	268	SER	0	-0.183	-0.107	9.350	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	269	TYR	0	-0.025	-0.029	8.585	0.154	0.154	0.000	0.000	0.000	0.000
71	A	270	TYR	0	-0.044	-0.034	6.975	-0.220	-0.220	0.000	0.000	0.000	0.000
72	A	271	MET	0	-0.015	-0.002	9.387	0.212	0.212	0.000	0.000	0.000	0.000
73	A	272	VAL	0	-0.021	0.002	9.938	-0.124	-0.124	0.000	0.000	0.000	0.000
74	A	273	MET	0	0.017	0.005	12.611	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	274	GLU	-1	-0.781	-0.884	16.100	0.185	0.185	0.000	0.000	0.000	0.000
76	A	275	PHE	0	-0.027	-0.020	19.469	0.006	0.006	0.000	0.000	0.000	0.000
77	A	276	VAL	0	0.016	0.015	21.463	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	277	SER	0	-0.015	-0.018	25.035	0.004	0.004	0.000	0.000	0.000	0.000
79	A	278	GLY	0	0.027	0.022	27.280	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	279	GLY	0	-0.017	0.008	27.965	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	280	ASP	-1	-0.848	-0.937	28.406	0.116	0.116	0.000	0.000	0.000	0.000
82	A	281	LEU	0	0.012	0.000	30.030	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	282	MET	0	-0.014	0.000	32.811	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	283	ASP	-1	-0.856	-0.929	32.080	0.085	0.085	0.000	0.000	0.000	0.000
85	A	284	PHE	0	-0.040	-0.023	34.400	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	285	VAL	0	-0.014	-0.020	36.246	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	286	ALA	0	-0.027	0.000	37.177	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	287	ALA	0	-0.013	0.010	37.733	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	288	HIS	1	0.763	0.872	38.026	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	289	GLY	0	0.016	0.021	41.706	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	290	ALA	0	0.003	0.008	42.217	0.003	0.003	0.000	0.000	0.000	0.000
92	A	291	VAL	0	-0.005	-0.003	39.417	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	292	GLY	0	0.034	0.013	42.890	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	293	GLU	-1	-0.729	-0.843	44.408	0.048	0.048	0.000	0.000	0.000	0.000
95	A	294	ASP	-1	-0.807	-0.899	45.655	0.047	0.047	0.000	0.000	0.000	0.000
96	A	295	ALA	0	0.020	0.006	40.767	0.002	0.002	0.000	0.000	0.000	0.000
97	A	296	GLY	0	0.022	0.012	40.583	0.004	0.004	0.000	0.000	0.000	0.000
98	A	297	ARG	1	0.883	0.959	41.178	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	298	GLU	-1	-0.760	-0.840	38.985	0.072	0.072	0.000	0.000	0.000	0.000
100	A	299	ILE	0	0.008	-0.001	35.649	0.005	0.005	0.000	0.000	0.000	0.000
101	A	300	SER	0	-0.006	-0.024	36.700	0.006	0.006	0.000	0.000	0.000	0.000
102	A	301	ARG	1	0.833	0.901	38.360	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	302	GLN	0	-0.032	-0.039	34.297	0.010	0.010	0.000	0.000	0.000	0.000
104	A	303	ILE	0	0.043	0.026	32.916	0.006	0.006	0.000	0.000	0.000	0.000
105	A	304	LEU	0	0.033	0.016	34.014	0.004	0.004	0.000	0.000	0.000	0.000
106	A	305	THR	0	-0.105	-0.061	34.913	0.001	0.001	0.000	0.000	0.000	0.000
107	A	306	ALA	0	0.016	0.005	30.204	0.002	0.002	0.000	0.000	0.000	0.000
108	A	307	ILE	0	0.029	0.011	31.455	0.004	0.004	0.000	0.000	0.000	0.000
109	A	308	LYS	1	0.959	0.976	33.168	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	309	TYR	0	0.002	-0.001	27.170	0.002	0.002	0.000	0.000	0.000	0.000
111	A	310	ILE	0	0.053	0.036	27.574	0.001	0.001	0.000	0.000	0.000	0.000
112	A	311	HIS	0	-0.079	-0.039	30.167	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	312	SER	0	-0.110	-0.058	32.613	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	313	MET	0	-0.037	-0.010	26.288	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	314	GLY	0	-0.028	-0.006	29.644	0.004	0.004	0.000	0.000	0.000	0.000
116	A	315	ILE	0	-0.014	-0.008	25.252	0.003	0.003	0.000	0.000	0.000	0.000
117	A	316	SER	0	-0.048	-0.026	29.073	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	317	HIS	0	-0.027	-0.023	26.098	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	318	ARG	1	0.885	0.927	27.840	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	319	ASP	-1	-0.817	-0.883	27.756	0.134	0.134	0.000	0.000	0.000	0.000
121	A	320	LEU	0	0.018	0.017	29.659	0.006	0.006	0.000	0.000	0.000	0.000
122	A	321	LYS	1	0.848	0.913	28.378	-0.137	-0.137	0.000	0.000	0.000	0.000
123	A	322	PRO	0	0.058	0.013	31.760	0.007	0.007	0.000	0.000	0.000	0.000
124	A	323	ASP	-1	-0.869	-0.940	29.885	0.108	0.108	0.000	0.000	0.000	0.000
125	A	324	ASN	0	-0.120	-0.052	26.987	0.015	0.015	0.000	0.000	0.000	0.000
126	A	325	ILE	0	-0.033	-0.015	27.951	0.008	0.008	0.000	0.000	0.000	0.000
127	A	326	LEU	0	-0.010	-0.009	24.136	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	327	ILE	0	0.033	0.012	28.709	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	328	GLU	-1	-0.828	-0.897	28.380	0.127	0.127	0.000	0.000	0.000	0.000
130	A	329	GLN	0	-0.085	-0.049	29.929	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	330	ASP	-1	-0.875	-0.936	33.341	0.074	0.074	0.000	0.000	0.000	0.000
132	A	331	ASP	-1	-0.851	-0.970	36.738	0.048	0.048	0.000	0.000	0.000	0.000
133	A	332	PRO	0	-0.062	-0.031	37.463	0.003	0.003	0.000	0.000	0.000	0.000
134	A	333	VAL	0	0.014	0.038	35.963	0.004	0.004	0.000	0.000	0.000	0.000
135	A	334	LEU	0	-0.041	-0.001	32.226	0.001	0.001	0.000	0.000	0.000	0.000
136	A	335	VAL	0	0.022	0.014	31.213	0.004	0.004	0.000	0.000	0.000	0.000
137	A	336	LYS	1	0.796	0.903	24.472	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	337	ILE	0	0.009	0.019	27.010	0.000	0.000	0.000	0.000	0.000	0.000
139	A	338	THR	0	0.014	-0.008	22.342	0.025	0.025	0.000	0.000	0.000	0.000
140	A	339	ALA	0	-0.010	-0.006	22.013	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	340	PHE	0	0.048	0.017	21.505	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	341	GLY	0	-0.023	-0.007	20.709	0.001	0.001	0.000	0.000	0.000	0.000
143	A	342	LEU	0	-0.034	-0.017	21.638	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	343	ALA	0	0.017	0.027	23.914	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	344	LYS	1	0.811	0.923	25.026	-0.096	-0.096	0.000	0.000	0.000	0.000
146	A	345	VAL	0	0.021	-0.007	24.363	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	346	GLN	0	0.011	0.018	27.665	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	358	THR	0	0.048	0.022	33.170	0.000	0.000	0.000	0.000	0.000	0.000
149	A	359	LEU	0	-0.020	-0.034	34.805	0.002	0.002	0.000	0.000	0.000	0.000
150	A	360	ALA	0	-0.008	-0.003	37.901	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	361	TYR	0	0.033	0.014	35.400	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	362	VAL	0	-0.033	0.004	36.727	0.003	0.003	0.000	0.000	0.000	0.000
153	A	363	ALA	0	0.043	0.018	38.225	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	364	PRO	0	0.029	0.003	40.383	0.000	0.000	0.000	0.000	0.000	0.000
155	A	365	GLU	-1	-0.778	-0.874	40.524	0.062	0.062	0.000	0.000	0.000	0.000
156	A	366	VAL	0	-0.081	-0.034	36.475	0.001	0.001	0.000	0.000	0.000	0.000
157	A	367	ILE	0	-0.053	-0.011	39.598	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	368	ARG	1	0.946	0.992	41.759	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	382	ARG	1	0.829	0.869	35.435	-0.067	-0.067	0.000	0.000	0.000	0.000
160	A	383	ASN	0	0.029	-0.019	32.694	0.009	0.009	0.000	0.000	0.000	0.000
161	A	384	GLU	-1	-0.742	-0.819	35.263	0.071	0.071	0.000	0.000	0.000	0.000
162	A	385	TYR	0	0.041	0.020	35.701	0.000	0.000	0.000	0.000	0.000	0.000
163	A	386	SER	0	-0.043	-0.008	33.268	0.002	0.002	0.000	0.000	0.000	0.000
164	A	387	SER	0	0.073	0.023	34.838	0.002	0.002	0.000	0.000	0.000	0.000
165	A	388	LEU	0	0.037	0.021	36.018	0.001	0.001	0.000	0.000	0.000	0.000
166	A	389	VAL	0	0.007	0.018	35.493	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	390	ASP	-1	-0.758	-0.881	32.274	0.112	0.112	0.000	0.000	0.000	0.000
168	A	391	MET	0	-0.052	-0.018	35.378	0.002	0.002	0.000	0.000	0.000	0.000
169	A	392	TRP	0	0.036	0.021	38.666	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	393	SER	0	0.008	-0.010	34.907	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	394	MET	0	-0.035	-0.007	36.787	0.002	0.002	0.000	0.000	0.000	0.000
172	A	395	GLY	0	0.061	0.026	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	396	CYS	0	-0.053	-0.026	38.963	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	397	LEU	0	-0.035	-0.004	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	398	VAL	0	0.012	0.001	38.279	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	399	TYR	0	0.002	-0.009	41.024	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	400	VAL	0	-0.009	-0.011	38.643	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	401	ILE	0	-0.033	-0.020	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	402	LEU	0	-0.009	-0.005	40.692	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	403	THR	0	-0.040	-0.004	44.250	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	404	GLY	0	0.011	0.008	42.817	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	405	HIS	0	-0.056	-0.030	43.734	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	406	LEU	0	0.013	-0.003	39.453	0.002	0.002	0.000	0.000	0.000	0.000
184	A	407	PRO	0	0.021	0.027	42.354	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	408	PHE	0	0.019	-0.018	43.084	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	409	SER	0	-0.051	-0.026	43.869	0.002	0.002	0.000	0.000	0.000	0.000
187	A	410	GLY	0	0.030	-0.002	45.846	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	411	SER	0	0.006	0.013	46.816	0.001	0.001	0.000	0.000	0.000	0.000
189	A	412	THR	0	0.019	0.014	46.275	0.002	0.002	0.000	0.000	0.000	0.000
190	A	413	GLN	0	0.087	0.025	41.078	0.003	0.003	0.000	0.000	0.000	0.000
191	A	414	ASP	-1	-0.800	-0.892	44.919	0.038	0.038	0.000	0.000	0.000	0.000
192	A	415	GLN	0	0.017	0.016	47.962	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	416	LEU	0	0.022	0.025	41.342	0.000	0.000	0.000	0.000	0.000	0.000
194	A	417	TYR	0	-0.014	-0.037	41.061	0.000	0.000	0.000	0.000	0.000	0.000
195	A	418	LYS	1	0.814	0.904	45.929	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	419	GLN	0	-0.066	-0.040	47.948	0.000	0.000	0.000	0.000	0.000	0.000
197	A	420	ILE	0	0.025	0.010	42.091	0.000	0.000	0.000	0.000	0.000	0.000
198	A	421	GLY	0	-0.023	-0.007	46.337	0.000	0.000	0.000	0.000	0.000	0.000
199	A	422	ARG	1	0.858	0.929	48.267	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	423	GLY	0	0.031	0.023	48.130	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	424	SER	0	-0.034	-0.010	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	425	TYR	0	-0.032	-0.024	47.561	0.000	0.000	0.000	0.000	0.000	0.000
203	A	426	HIS	0	-0.027	-0.009	47.705	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	427	GLU	-1	-0.682	-0.822	50.755	0.039	0.039	0.000	0.000	0.000	0.000
205	A	428	GLY	0	-0.023	-0.007	53.487	0.000	0.000	0.000	0.000	0.000	0.000
206	A	429	PRO	0	0.052	0.012	49.419	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	430	LEU	0	0.018	0.018	48.500	0.000	0.000	0.000	0.000	0.000	0.000
208	A	431	LYS	1	0.842	0.907	51.785	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	432	ASP	-1	-0.915	-0.952	53.351	0.033	0.033	0.000	0.000	0.000	0.000
210	A	433	PHE	0	-0.028	-0.014	48.613	0.000	0.000	0.000	0.000	0.000	0.000
211	A	434	ARG	1	0.796	0.910	52.215	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	435	ILE	0	0.018	0.022	48.672	0.000	0.000	0.000	0.000	0.000	0.000
213	A	436	SER	0	-0.054	-0.050	51.252	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	437	GLU	-1	-0.809	-0.908	52.794	0.038	0.038	0.000	0.000	0.000	0.000
215	A	438	GLU	-1	-0.889	-0.956	51.906	0.039	0.039	0.000	0.000	0.000	0.000
216	A	439	ALA	0	0.017	0.005	48.204	0.002	0.002	0.000	0.000	0.000	0.000
217	A	440	ARG	1	0.805	0.876	48.504	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	441	ASP	-1	-0.839	-0.904	50.424	0.044	0.044	0.000	0.000	0.000	0.000
219	A	442	PHE	0	-0.039	-0.026	42.208	0.002	0.002	0.000	0.000	0.000	0.000
220	A	443	ILE	0	0.006	-0.001	45.115	0.003	0.003	0.000	0.000	0.000	0.000
221	A	444	ASP	-1	-0.836	-0.895	46.449	0.045	0.045	0.000	0.000	0.000	0.000
222	A	445	SER	0	-0.079	-0.027	46.940	0.001	0.001	0.000	0.000	0.000	0.000
223	A	446	LEU	0	-0.041	-0.032	41.478	0.002	0.002	0.000	0.000	0.000	0.000
224	A	447	LEU	0	-0.056	-0.026	43.039	0.002	0.002	0.000	0.000	0.000	0.000
225	A	448	GLN	0	-0.009	0.003	45.767	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	449	VAL	0	0.026	-0.006	46.044	0.003	0.003	0.000	0.000	0.000	0.000
227	A	450	ASP	-1	-0.793	-0.881	46.466	0.047	0.047	0.000	0.000	0.000	0.000
228	A	451	PRO	0	0.008	-0.009	43.400	0.000	0.000	0.000	0.000	0.000	0.000
229	A	452	ASN	0	-0.089	-0.054	45.383	0.002	0.002	0.000	0.000	0.000	0.000
230	A	453	ASN	0	-0.063	-0.033	47.925	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	454	ARG	1	0.720	0.851	41.083	-0.061	-0.061	0.000	0.000	0.000	0.000
232	A	455	SER	0	-0.027	-0.004	44.335	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	456	THR	0	0.034	0.006	40.961	0.003	0.003	0.000	0.000	0.000	0.000
234	A	457	ALA	0	0.107	0.030	37.689	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	458	ALA	0	-0.050	-0.033	39.703	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	459	LYS	1	0.969	0.987	41.429	-0.053	-0.053	0.000	0.000	0.000	0.000
237	A	460	ALA	0	0.039	0.025	41.771	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	461	LEU	0	-0.008	-0.010	38.740	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	462	ASN	0	-0.088	-0.040	43.045	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	463	HIS	0	0.019	0.010	46.255	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	464	PRO	0	0.033	-0.005	48.172	0.001	0.001	0.000	0.000	0.000	0.000
242	A	465	TRP	0	0.025	0.005	43.620	0.001	0.001	0.000	0.000	0.000	0.000
243	A	466	ILE	0	-0.028	-0.021	42.581	0.001	0.001	0.000	0.000	0.000	0.000
244	A	467	LYS	1	0.792	0.900	46.024	-0.047	-0.047	0.000	0.000	0.000	0.000
245	A	468	MET	0	-0.030	0.017	48.298	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	469	SER	0	-0.036	-0.021	48.134	0.002	0.002	0.000	0.000	0.000	0.000
247	A	470	PRO	0	0.005	0.003	46.358	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	471	LEU	0	-0.009	0.001	49.216	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	472	GLY	0	-0.039	-0.024	51.083	0.001	0.001	0.000	0.000	0.000	0.000
250	A	473	SER	0	0.014	0.018	48.397	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	474	GLN	0	-0.022	-0.019	48.482	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	475	SER	0	0.032	0.038	49.766	0.001	0.001	0.000	0.000	0.000	0.000
253	A	476	TYR	0	-0.024	-0.027	48.592	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	477	GLY	0	0.011	0.011	47.023	0.001	0.001	0.000	0.000	0.000	0.000
255	A	478	ASP	-1	-0.818	-0.884	41.731	0.056	0.056	0.000	0.000	0.000	0.000
256	A	479	PHE	0	0.002	-0.013	45.212	0.000	0.000	0.000	0.000	0.000	0.000
257	A	480	SER	0	-0.075	-0.055	42.830	0.001	0.001	0.000	0.000	0.000	0.000
258	A	481	GLN	0	-0.075	-0.035	40.660	0.002	0.002	0.000	0.000	0.000	0.000
259	A	482	ILE	0	0.026	0.007	41.788	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	483	SER	0	0.049	0.037	40.835	0.003	0.003	0.000	0.000	0.000	0.000
261	A	484	LEU	0	0.036	0.015	36.554	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	485	SER	0	-0.001	-0.006	41.089	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	486	GLN	0	0.003	0.008	43.390	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	487	SER	0	-0.001	-0.013	43.406	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	488	LEU	0	0.006	0.005	42.780	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	489	SER	0	-0.033	-0.019	45.764	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	490	GLN	0	0.022	0.005	48.882	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	491	GLN	0	0.005	0.004	47.447	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	492	LYS	1	0.926	0.963	45.919	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	493	LEU	0	-0.059	-0.015	51.187	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	494	LEU	0	-0.070	-0.015	52.366	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:191:THR)