FMO DATABASE

FMODB ID: JLNZ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3609899.833053
FMO2-HF: Nuclear repulsion	3503289.101658
FMO2-HF: Total energy	-106610.731395
FMO2-MP2: Total energy	-106921.665489

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.
-3.313	0.82	0.264	-1.888	-2.509	0.012

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 : 0.038 / q_NPA : 0.002

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	0.040	3.793	-1.329	0.837	-0.030	-1.108	-1.028	0.004
4	A	194	PHE	0	0.015	-0.004	6.446	-0.381	-0.381	0.000	0.000	0.000	0.000
5	A	195	LYS	1	0.910	0.955	4.772	2.754	2.835	-0.001	-0.007	-0.072	0.000
6	A	196	ASP	-1	-0.810	-0.883	6.911	0.222	0.222	0.000	0.000	0.000	0.000
7	A	197	PHE	0	-0.036	-0.027	9.288	0.018	0.018	0.000	0.000	0.000	0.000
8	A	198	SER	0	-0.051	-0.019	11.591	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	199	ILE	0	-0.029	-0.014	10.917	0.030	0.030	0.000	0.000	0.000	0.000
10	A	200	ILE	0	-0.010	0.001	15.016	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	210	ALA	0	0.003	-0.001	18.094	0.001	0.001	0.000	0.000	0.000	0.000
12	A	211	THR	0	-0.036	-0.026	17.588	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	212	VAL	0	0.035	0.023	17.050	0.054	0.054	0.000	0.000	0.000	0.000
14	A	213	LYS	1	0.937	0.985	15.675	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	214	LYS	1	1.034	1.009	17.643	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	215	ALA	0	-0.002	-0.003	13.664	0.002	0.002	0.000	0.000	0.000	0.000
17	A	216	ILE	0	0.008	0.011	15.740	0.009	0.009	0.000	0.000	0.000	0.000
18	A	217	GLU	-1	-0.819	-0.893	13.470	0.232	0.232	0.000	0.000	0.000	0.000
19	A	218	ARG	1	0.884	0.938	11.959	0.115	0.115	0.000	0.000	0.000	0.000
20	A	219	THR	0	0.015	0.006	13.900	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	220	THR	0	-0.031	-0.033	16.583	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	221	GLY	0	0.033	0.027	18.241	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	222	LYS	1	0.929	0.975	18.767	-0.165	-0.165	0.000	0.000	0.000	0.000
24	A	223	THR	0	-0.014	-0.018	18.385	0.012	0.012	0.000	0.000	0.000	0.000
25	A	224	PHE	0	-0.004	-0.008	15.635	0.009	0.009	0.000	0.000	0.000	0.000
26	A	225	SER	0	-0.033	-0.012	17.222	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	226	VAL	0	0.004	0.002	11.850	0.068	0.068	0.000	0.000	0.000	0.000
28	A	227	LYS	1	0.959	0.978	14.287	-0.461	-0.461	0.000	0.000	0.000	0.000
29	A	228	ILE	0	-0.002	0.000	11.913	0.102	0.102	0.000	0.000	0.000	0.000
30	A	229	ILE	0	0.012	-0.005	13.205	-0.111	-0.111	0.000	0.000	0.000	0.000
31	A	230	SER	0	-0.028	-0.024	13.374	0.023	0.023	0.000	0.000	0.000	0.000
32	A	231	LYS	1	0.902	0.959	9.625	-0.165	-0.165	0.000	0.000	0.000	0.000
33	A	232	ARG	1	0.863	0.936	14.666	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	233	LYS	1	0.888	0.940	17.815	-0.197	-0.197	0.000	0.000	0.000	0.000
35	A	234	VAL	0	0.063	0.022	19.251	0.007	0.007	0.000	0.000	0.000	0.000
36	A	235	ILE	0	0.036	0.014	21.769	0.008	0.008	0.000	0.000	0.000	0.000
37	A	236	GLY	0	0.080	0.066	22.046	0.007	0.007	0.000	0.000	0.000	0.000
38	A	237	ASN	0	-0.066	-0.047	18.273	0.047	0.047	0.000	0.000	0.000	0.000
39	A	238	MET	0	-0.002	-0.022	18.108	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	239	ASP	-1	-0.808	-0.902	17.296	0.163	0.163	0.000	0.000	0.000	0.000
41	A	240	GLY	0	0.006	0.007	19.324	0.002	0.002	0.000	0.000	0.000	0.000
42	A	241	VAL	0	0.002	-0.002	14.018	0.012	0.012	0.000	0.000	0.000	0.000
43	A	242	THR	0	0.009	0.011	14.777	0.026	0.026	0.000	0.000	0.000	0.000
44	A	243	ARG	1	0.905	0.949	15.711	-0.175	-0.175	0.000	0.000	0.000	0.000
45	A	244	GLU	-1	-0.843	-0.926	17.046	0.331	0.331	0.000	0.000	0.000	0.000
46	A	245	LEU	0	-0.022	-0.022	11.267	0.001	0.001	0.000	0.000	0.000	0.000
47	A	246	GLU	-1	-0.846	-0.901	15.419	0.190	0.190	0.000	0.000	0.000	0.000
48	A	247	VAL	0	0.008	-0.001	17.897	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	248	LEU	0	-0.008	-0.016	17.545	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	249	GLN	0	-0.075	-0.017	14.026	0.017	0.017	0.000	0.000	0.000	0.000
51	A	250	LYS	1	0.768	0.881	18.198	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	251	LEU	0	-0.002	0.003	21.675	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	252	ASN	0	-0.033	-0.028	22.772	0.029	0.029	0.000	0.000	0.000	0.000
54	A	253	HIS	0	0.060	0.031	24.991	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	254	PRO	0	0.029	0.014	26.686	0.011	0.011	0.000	0.000	0.000	0.000
56	A	255	ARG	1	0.849	0.933	28.414	-0.117	-0.117	0.000	0.000	0.000	0.000
57	A	256	ILE	0	-0.016	-0.006	23.729	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	257	VAL	0	-0.025	0.013	20.368	0.005	0.005	0.000	0.000	0.000	0.000
59	A	258	ARG	1	0.943	0.973	18.787	-0.246	-0.246	0.000	0.000	0.000	0.000
60	A	259	LEU	0	0.012	-0.002	13.266	0.017	0.017	0.000	0.000	0.000	0.000
61	A	260	LYS	1	0.841	0.935	12.464	-0.422	-0.422	0.000	0.000	0.000	0.000
62	A	261	GLY	0	0.011	-0.017	9.987	0.008	0.008	0.000	0.000	0.000	0.000
63	A	262	PHE	0	0.000	-0.007	7.450	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	263	TYR	0	-0.036	-0.026	3.058	-1.518	-0.256	0.294	-0.602	-0.955	0.009
65	A	264	GLU	-1	-0.873	-0.942	3.869	-1.454	-1.290	-0.001	-0.049	-0.114	0.000
66	A	265	ASP	-1	-0.803	-0.891	3.920	-0.383	0.077	0.002	-0.122	-0.340	-0.001
67	A	266	THR	0	0.011	-0.022	5.795	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	267	GLU	-1	-0.810	-0.866	8.704	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	268	SER	0	-0.171	-0.104	9.382	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	269	TYR	0	-0.022	-0.006	8.606	0.141	0.141	0.000	0.000	0.000	0.000
71	A	270	TYR	0	-0.025	-0.017	7.192	-0.251	-0.251	0.000	0.000	0.000	0.000
72	A	271	MET	0	-0.003	0.002	9.408	0.229	0.229	0.000	0.000	0.000	0.000
73	A	272	VAL	0	-0.023	0.003	9.974	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	273	MET	0	0.025	0.004	12.611	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	274	GLU	-1	-0.836	-0.923	16.100	0.198	0.198	0.000	0.000	0.000	0.000
76	A	275	PHE	0	-0.042	-0.022	19.469	0.005	0.005	0.000	0.000	0.000	0.000
77	A	276	VAL	0	0.023	0.018	21.463	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	277	SER	0	-0.023	-0.023	25.035	0.003	0.003	0.000	0.000	0.000	0.000
79	A	278	GLY	0	0.022	0.019	27.280	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	279	GLY	0	-0.025	0.005	27.965	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	280	ASP	-1	-0.849	-0.940	28.426	0.121	0.121	0.000	0.000	0.000	0.000
82	A	281	LEU	0	-0.002	-0.006	30.030	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	282	MET	0	-0.016	-0.007	32.837	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	283	ASP	-1	-0.834	-0.909	31.180	0.091	0.091	0.000	0.000	0.000	0.000
85	A	284	PHE	0	-0.045	-0.027	34.400	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	285	VAL	0	-0.005	-0.021	36.246	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	286	ALA	0	-0.030	-0.002	37.222	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	287	ALA	0	-0.030	0.000	37.792	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	288	HIS	1	0.790	0.891	38.049	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	289	GLY	0	0.010	0.017	41.709	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	290	ALA	0	0.007	0.007	42.217	0.004	0.004	0.000	0.000	0.000	0.000
92	A	291	VAL	0	-0.007	-0.002	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	292	GLY	0	0.027	0.007	42.890	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	293	GLU	-1	-0.755	-0.848	44.408	0.048	0.048	0.000	0.000	0.000	0.000
95	A	294	ASP	-1	-0.838	-0.931	45.655	0.049	0.049	0.000	0.000	0.000	0.000
96	A	295	ALA	0	0.024	0.006	40.781	0.002	0.002	0.000	0.000	0.000	0.000
97	A	296	GLY	0	0.020	0.010	40.583	0.004	0.004	0.000	0.000	0.000	0.000
98	A	297	ARG	1	0.889	0.960	41.178	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	298	GLU	-1	-0.772	-0.870	38.933	0.073	0.073	0.000	0.000	0.000	0.000
100	A	299	ILE	0	0.002	-0.006	35.559	0.005	0.005	0.000	0.000	0.000	0.000
101	A	300	SER	0	-0.001	-0.015	36.700	0.006	0.006	0.000	0.000	0.000	0.000
102	A	301	ARG	1	0.862	0.924	38.375	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	302	GLN	0	-0.011	-0.016	34.334	0.010	0.010	0.000	0.000	0.000	0.000
104	A	303	ILE	0	0.049	0.040	33.135	0.006	0.006	0.000	0.000	0.000	0.000
105	A	304	LEU	0	0.025	0.013	34.028	0.004	0.004	0.000	0.000	0.000	0.000
106	A	305	THR	0	-0.118	-0.078	34.862	0.001	0.001	0.000	0.000	0.000	0.000
107	A	306	ALA	0	0.020	0.009	30.229	0.002	0.002	0.000	0.000	0.000	0.000
108	A	307	ILE	0	0.031	0.009	31.467	0.004	0.004	0.000	0.000	0.000	0.000
109	A	308	LYS	1	0.956	0.976	33.182	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	309	TYR	0	0.012	0.007	27.223	0.002	0.002	0.000	0.000	0.000	0.000
111	A	310	ILE	0	0.048	0.066	27.675	0.000	0.000	0.000	0.000	0.000	0.000
112	A	311	HIS	0	-0.067	-0.033	30.178	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	312	SER	0	-0.131	-0.100	32.513	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	313	MET	0	-0.015	-0.004	26.176	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	314	GLY	0	-0.035	-0.010	29.652	0.004	0.004	0.000	0.000	0.000	0.000
116	A	315	ILE	0	-0.019	-0.010	25.315	0.002	0.002	0.000	0.000	0.000	0.000
117	A	316	SER	0	-0.061	-0.037	29.066	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	317	HIS	0	-0.029	-0.021	26.169	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	318	ARG	1	0.891	0.929	27.858	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	319	ASP	-1	-0.886	-0.940	27.810	0.127	0.127	0.000	0.000	0.000	0.000
121	A	320	LEU	0	0.007	0.010	29.679	0.006	0.006	0.000	0.000	0.000	0.000
122	A	321	LYS	1	0.945	0.980	29.329	-0.126	-0.126	0.000	0.000	0.000	0.000
123	A	322	PRO	0	0.061	0.011	31.780	0.008	0.008	0.000	0.000	0.000	0.000
124	A	323	ASP	-1	-0.876	-0.939	29.689	0.106	0.106	0.000	0.000	0.000	0.000
125	A	324	ASN	0	-0.095	-0.035	26.781	0.016	0.016	0.000	0.000	0.000	0.000
126	A	325	ILE	0	-0.036	-0.016	27.970	0.008	0.008	0.000	0.000	0.000	0.000
127	A	326	LEU	0	-0.011	-0.008	24.223	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	327	ILE	0	0.031	0.013	28.709	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	328	GLU	-1	-0.921	-0.980	28.146	0.132	0.132	0.000	0.000	0.000	0.000
130	A	329	GLN	0	-0.131	-0.075	29.929	0.001	0.001	0.000	0.000	0.000	0.000
131	A	330	ASP	-1	-0.867	-0.932	33.341	0.079	0.079	0.000	0.000	0.000	0.000
132	A	331	ASP	-1	-0.846	-0.967	36.738	0.052	0.052	0.000	0.000	0.000	0.000
133	A	332	PRO	0	-0.049	-0.017	37.463	0.004	0.004	0.000	0.000	0.000	0.000
134	A	333	VAL	0	0.035	0.048	35.913	0.005	0.005	0.000	0.000	0.000	0.000
135	A	334	LEU	0	-0.056	-0.015	32.404	0.001	0.001	0.000	0.000	0.000	0.000
136	A	335	VAL	0	0.019	0.017	31.226	0.004	0.004	0.000	0.000	0.000	0.000
137	A	336	LYS	1	0.832	0.921	25.008	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	337	ILE	0	0.018	0.024	26.994	0.000	0.000	0.000	0.000	0.000	0.000
139	A	338	THR	0	0.030	-0.002	22.227	0.025	0.025	0.000	0.000	0.000	0.000
140	A	339	ALA	0	-0.017	-0.004	22.052	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	340	PHE	0	0.051	0.018	21.459	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	341	GLY	0	-0.018	-0.006	20.727	0.000	0.000	0.000	0.000	0.000	0.000
143	A	342	LEU	0	-0.037	-0.018	21.657	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	343	ALA	0	0.022	0.029	23.966	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	344	LYS	1	0.793	0.912	25.041	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	345	VAL	0	0.024	-0.004	24.397	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	346	GLN	0	0.001	0.007	27.676	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	358	THR	0	0.045	0.023	33.046	0.000	0.000	0.000	0.000	0.000	0.000
149	A	359	LEU	0	-0.010	-0.032	34.828	0.002	0.002	0.000	0.000	0.000	0.000
150	A	360	ALA	0	-0.015	-0.006	37.923	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	361	TYR	0	0.039	0.016	35.761	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	362	VAL	0	-0.032	0.006	36.695	0.003	0.003	0.000	0.000	0.000	0.000
153	A	363	ALA	0	0.041	0.018	38.246	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	364	PRO	0	0.023	-0.001	40.403	0.000	0.000	0.000	0.000	0.000	0.000
155	A	365	GLU	-1	-0.780	-0.902	40.515	0.059	0.059	0.000	0.000	0.000	0.000
156	A	366	VAL	0	-0.086	-0.034	36.510	0.001	0.001	0.000	0.000	0.000	0.000
157	A	367	ILE	0	-0.056	-0.010	39.617	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	368	ARG	1	0.938	0.986	41.778	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	382	ARG	1	0.858	0.878	35.429	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	383	ASN	0	0.030	-0.011	32.692	0.009	0.009	0.000	0.000	0.000	0.000
161	A	384	GLU	-1	-0.744	-0.816	35.275	0.069	0.069	0.000	0.000	0.000	0.000
162	A	385	TYR	0	0.046	0.022	36.187	0.001	0.001	0.000	0.000	0.000	0.000
163	A	386	SER	0	-0.045	-0.012	33.303	0.001	0.001	0.000	0.000	0.000	0.000
164	A	387	SER	0	0.071	0.025	35.121	0.000	0.000	0.000	0.000	0.000	0.000
165	A	388	LEU	0	0.042	0.025	36.033	0.001	0.001	0.000	0.000	0.000	0.000
166	A	389	VAL	0	0.004	0.018	35.415	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	390	ASP	-1	-0.760	-0.886	32.273	0.109	0.109	0.000	0.000	0.000	0.000
168	A	391	MET	0	-0.069	-0.028	35.395	0.002	0.002	0.000	0.000	0.000	0.000
169	A	392	TRP	0	0.035	0.020	38.683	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	393	SER	0	-0.014	-0.027	34.839	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	394	MET	0	-0.031	-0.006	36.917	0.003	0.003	0.000	0.000	0.000	0.000
172	A	395	GLY	0	0.059	0.024	37.885	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	396	CYS	0	-0.041	-0.019	39.033	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	397	LEU	0	-0.030	0.003	34.171	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	398	VAL	0	0.003	-0.001	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	399	TYR	0	-0.009	-0.018	41.043	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	400	VAL	0	-0.017	-0.016	38.592	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	401	ILE	0	-0.027	-0.020	36.626	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	402	LEU	0	-0.009	-0.008	40.692	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	403	THR	0	-0.008	0.021	44.267	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	404	GLY	0	-0.002	0.002	42.818	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	405	HIS	0	-0.059	-0.033	43.734	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	406	LEU	0	0.015	-0.004	39.597	0.002	0.002	0.000	0.000	0.000	0.000
184	A	407	PRO	0	0.017	0.027	42.342	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	408	PHE	0	0.024	-0.015	43.400	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	409	SER	0	-0.057	-0.029	43.892	0.002	0.002	0.000	0.000	0.000	0.000
187	A	410	GLY	0	0.037	-0.001	45.869	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	411	SER	0	0.008	0.023	46.847	0.001	0.001	0.000	0.000	0.000	0.000
189	A	412	THR	0	0.028	0.006	46.305	0.002	0.002	0.000	0.000	0.000	0.000
190	A	413	GLN	0	0.078	0.020	41.031	0.003	0.003	0.000	0.000	0.000	0.000
191	A	414	ASP	-1	-0.809	-0.893	44.942	0.034	0.034	0.000	0.000	0.000	0.000
192	A	415	GLN	0	0.012	0.019	47.984	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	416	LEU	0	0.019	0.023	41.378	0.000	0.000	0.000	0.000	0.000	0.000
194	A	417	TYR	0	-0.008	-0.033	40.958	0.000	0.000	0.000	0.000	0.000	0.000
195	A	418	LYS	1	0.825	0.916	45.950	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	419	GLN	0	-0.054	-0.036	47.990	0.000	0.000	0.000	0.000	0.000	0.000
197	A	420	ILE	0	0.019	0.005	42.136	0.000	0.000	0.000	0.000	0.000	0.000
198	A	421	GLY	0	-0.023	-0.007	46.357	0.001	0.001	0.000	0.000	0.000	0.000
199	A	422	ARG	1	0.861	0.931	48.287	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	423	GLY	0	0.025	0.020	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	424	SER	0	-0.030	-0.003	49.197	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	425	TYR	0	-0.021	-0.022	47.502	0.000	0.000	0.000	0.000	0.000	0.000
203	A	426	HIS	0	-0.025	-0.009	47.769	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	427	GLU	-1	-0.753	-0.880	50.776	0.039	0.039	0.000	0.000	0.000	0.000
205	A	428	GLY	0	-0.004	-0.002	53.508	0.000	0.000	0.000	0.000	0.000	0.000
206	A	429	PRO	0	0.068	0.020	49.394	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	430	LEU	0	0.008	0.015	48.796	0.000	0.000	0.000	0.000	0.000	0.000
208	A	431	LYS	1	0.850	0.924	51.805	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	432	ASP	-1	-0.928	-0.958	53.061	0.033	0.033	0.000	0.000	0.000	0.000
210	A	433	PHE	0	-0.022	-0.010	49.001	0.000	0.000	0.000	0.000	0.000	0.000
211	A	434	ARG	1	0.799	0.913	52.215	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	435	ILE	0	0.021	0.021	48.836	0.000	0.000	0.000	0.000	0.000	0.000
213	A	436	SER	0	-0.054	-0.063	51.295	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	437	GLU	-1	-0.828	-0.920	52.812	0.038	0.038	0.000	0.000	0.000	0.000
215	A	438	GLU	-1	-0.896	-0.965	51.834	0.039	0.039	0.000	0.000	0.000	0.000
216	A	439	ALA	0	0.020	0.005	48.130	0.002	0.002	0.000	0.000	0.000	0.000
217	A	440	ARG	1	0.840	0.918	48.522	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	441	ASP	-1	-0.851	-0.927	50.442	0.043	0.043	0.000	0.000	0.000	0.000
219	A	442	PHE	0	-0.033	-0.021	42.173	0.002	0.002	0.000	0.000	0.000	0.000
220	A	443	ILE	0	-0.022	-0.009	45.299	0.002	0.002	0.000	0.000	0.000	0.000
221	A	444	ASP	-1	-0.854	-0.905	46.467	0.044	0.044	0.000	0.000	0.000	0.000
222	A	445	SER	0	-0.065	-0.034	47.369	0.001	0.001	0.000	0.000	0.000	0.000
223	A	446	LEU	0	-0.046	-0.034	41.364	0.002	0.002	0.000	0.000	0.000	0.000
224	A	447	LEU	0	-0.055	-0.020	43.014	0.002	0.002	0.000	0.000	0.000	0.000
225	A	448	GLN	0	-0.011	0.008	45.785	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	449	VAL	0	0.032	0.006	46.062	0.002	0.002	0.000	0.000	0.000	0.000
227	A	450	ASP	-1	-0.887	-0.946	46.483	0.044	0.044	0.000	0.000	0.000	0.000
228	A	451	PRO	0	0.009	-0.008	43.497	0.001	0.001	0.000	0.000	0.000	0.000
229	A	452	ASN	0	-0.018	-0.011	45.399	0.003	0.003	0.000	0.000	0.000	0.000
230	A	453	ASN	0	-0.026	0.001	47.940	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	454	ARG	1	0.725	0.866	41.178	-0.059	-0.059	0.000	0.000	0.000	0.000
232	A	455	SER	0	-0.033	-0.013	44.111	0.000	0.000	0.000	0.000	0.000	0.000
233	A	456	THR	0	0.039	0.010	40.979	0.003	0.003	0.000	0.000	0.000	0.000
234	A	457	ALA	0	0.095	0.026	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	458	ALA	0	-0.050	-0.032	39.717	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	459	LYS	1	0.964	0.990	41.441	-0.052	-0.052	0.000	0.000	0.000	0.000
237	A	460	ALA	0	0.035	0.021	41.778	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	461	LEU	0	-0.010	-0.015	38.871	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	462	ASN	0	-0.080	-0.040	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	463	HIS	0	-0.014	0.010	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	464	PRO	0	0.029	-0.007	48.186	0.001	0.001	0.000	0.000	0.000	0.000
242	A	465	TRP	0	0.051	0.031	43.775	0.001	0.001	0.000	0.000	0.000	0.000
243	A	466	ILE	0	-0.011	-0.007	42.613	0.001	0.001	0.000	0.000	0.000	0.000
244	A	467	LYS	1	0.875	0.942	46.039	-0.047	-0.047	0.000	0.000	0.000	0.000
245	A	468	MET	0	-0.034	0.011	48.305	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	469	SER	0	-0.041	-0.024	48.134	0.002	0.002	0.000	0.000	0.000	0.000
247	A	470	PRO	0	0.012	0.008	46.354	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	471	LEU	0	0.005	0.005	49.216	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	472	GLY	0	-0.041	-0.020	51.083	0.001	0.001	0.000	0.000	0.000	0.000
250	A	473	SER	0	0.000	0.008	48.546	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	474	GLN	0	-0.022	-0.015	48.495	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	475	SER	0	0.034	0.041	49.789	0.001	0.001	0.000	0.000	0.000	0.000
253	A	476	TYR	0	-0.022	-0.028	48.531	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	477	GLY	0	0.000	0.003	47.019	0.001	0.001	0.000	0.000	0.000	0.000
255	A	478	ASP	-1	-0.869	-0.937	41.843	0.059	0.059	0.000	0.000	0.000	0.000
256	A	479	PHE	0	-0.007	-0.014	45.209	0.000	0.000	0.000	0.000	0.000	0.000
257	A	480	SER	0	-0.074	-0.034	42.720	0.000	0.000	0.000	0.000	0.000	0.000
258	A	481	GLN	0	-0.023	-0.001	40.418	0.001	0.001	0.000	0.000	0.000	0.000
259	A	482	ILE	0	0.027	0.009	41.795	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	483	SER	0	0.054	0.038	40.836	0.004	0.004	0.000	0.000	0.000	0.000
261	A	484	LEU	0	0.028	-0.002	36.520	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	485	SER	0	-0.010	-0.010	41.089	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	486	GLN	0	0.030	0.031	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	487	SER	0	-0.010	-0.004	43.358	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	488	LEU	0	0.019	0.008	42.802	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	489	SER	0	-0.046	-0.023	45.764	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	490	GLN	0	0.016	-0.010	48.882	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	491	GLN	0	-0.007	-0.004	47.474	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	492	LYS	1	0.923	0.970	46.280	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	493	LEU	0	-0.058	-0.020	51.187	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	494	LEU	0	-0.035	0.004	52.662	-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)