FMO DATABASE

FMODB ID: GN8V1

Calculation Name: 1A87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A87

Chain ID: A

ChEMBL ID:

UniProt ID: P08083

Base Structure: X-ray

Registration Date: 2023-03-13

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4040902.734681
FMO2-HF: Nuclear repulsion	3927345.282164
FMO2-HF: Total energy	-113557.452517
FMO2-MP2: Total energy	-113894.243766

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:91:SER)

Summations of interaction energy for fragment #1(A:91:SER)

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.
-6.67	-4.679	10.883	-6.279	-6.593	-0.019

Interaction energy analysis for fragmet #1(A:91:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.023

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	93	LYS	1	0.976	0.969	3.802	-1.654	-0.168	-0.028	-0.773	-0.685	0.003
4	A	94	VAL	0	-0.051	-0.022	6.971	0.454	0.454	0.000	0.000	0.000	0.000
5	A	95	GLY	0	0.020	0.014	9.318	-0.145	-0.145	0.000	0.000	0.000	0.000
6	A	96	GLU	-1	-0.898	-0.944	12.582	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	97	ILE	0	-0.050	-0.019	9.060	-0.160	-0.160	0.000	0.000	0.000	0.000
8	A	98	THR	0	-0.034	-0.029	3.848	0.370	0.423	0.000	-0.015	-0.038	0.000
9	A	99	ILE	0	-0.039	0.008	4.866	-0.490	-0.299	-0.001	-0.043	-0.147	0.000
10	A	100	THR	0	0.017	-0.015	2.277	-3.138	-0.396	3.536	-3.277	-3.001	-0.024
11	A	101	PRO	0	-0.001	0.001	1.701	0.053	-2.775	7.375	-2.045	-2.502	0.001
12	A	102	ASP	-1	-0.806	-0.861	4.718	-0.819	-0.740	-0.001	-0.019	-0.058	0.000
13	A	103	ASN	0	-0.020	0.001	7.767	0.107	0.107	0.000	0.000	0.000	0.000
14	A	104	SER	0	-0.081	-0.090	8.900	0.069	0.069	0.000	0.000	0.000	0.000
15	A	105	LYS	1	0.893	0.948	11.026	-0.432	-0.432	0.000	0.000	0.000	0.000
16	A	106	PRO	0	0.060	0.024	10.539	0.124	0.124	0.000	0.000	0.000	0.000
17	A	107	GLY	0	0.009	0.012	10.223	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	108	ARG	1	0.830	0.921	10.024	-0.412	-0.412	0.000	0.000	0.000	0.000
19	A	109	TYR	0	-0.096	-0.069	5.363	-0.191	-0.191	0.000	0.000	0.000	0.000
20	A	110	ILE	0	0.007	-0.019	6.653	-0.296	-0.296	0.000	0.000	0.000	0.000
21	A	111	SER	0	-0.003	-0.016	6.474	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	112	SER	0	0.040	0.003	7.590	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	113	ASN	0	0.036	0.009	9.070	0.003	0.003	0.000	0.000	0.000	0.000
24	A	114	PRO	0	0.038	0.003	12.476	0.081	0.081	0.000	0.000	0.000	0.000
25	A	115	GLU	-1	-0.926	-0.938	14.309	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	116	TYR	0	0.008	0.002	13.714	0.039	0.039	0.000	0.000	0.000	0.000
27	A	117	SER	0	-0.056	-0.023	12.025	0.053	0.053	0.000	0.000	0.000	0.000
28	A	118	LEU	0	-0.021	-0.015	14.157	0.005	0.005	0.000	0.000	0.000	0.000
29	A	119	LEU	0	0.019	0.021	17.132	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	120	ALA	0	0.004	0.010	15.534	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	121	LYS	1	0.899	0.977	10.878	0.433	0.433	0.000	0.000	0.000	0.000
32	A	122	LEU	0	0.008	0.013	11.029	0.026	0.026	0.000	0.000	0.000	0.000
33	A	123	ILE	0	0.010	-0.010	10.834	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	124	ASP	-1	-0.753	-0.848	11.526	0.596	0.596	0.000	0.000	0.000	0.000
35	A	125	ALA	0	-0.038	-0.032	11.784	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	126	GLU	-1	-0.938	-0.962	13.626	0.477	0.477	0.000	0.000	0.000	0.000
37	A	127	SER	0	-0.018	-0.019	16.134	0.067	0.067	0.000	0.000	0.000	0.000
38	A	128	ILE	0	0.045	0.046	18.088	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	129	LYS	1	0.942	0.963	21.670	-0.297	-0.297	0.000	0.000	0.000	0.000
40	A	130	GLY	0	0.029	0.023	21.196	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	131	THR	0	-0.015	0.003	21.611	0.004	0.004	0.000	0.000	0.000	0.000
42	A	132	GLU	-1	-0.736	-0.794	14.492	1.156	1.156	0.000	0.000	0.000	0.000
43	A	133	VAL	0	-0.029	-0.029	17.413	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	134	TYR	0	-0.099	-0.097	14.037	0.055	0.055	0.000	0.000	0.000	0.000
45	A	135	THR	0	0.033	0.020	16.045	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	136	PHE	0	-0.015	-0.008	14.534	0.050	0.050	0.000	0.000	0.000	0.000
47	A	137	HIS	0	-0.010	-0.022	15.632	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	138	THR	0	0.006	0.015	17.638	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	139	ARG	1	0.972	0.986	19.930	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	140	LYS	1	0.939	0.950	21.167	0.020	0.020	0.000	0.000	0.000	0.000
51	A	141	GLY	0	0.025	0.022	23.600	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	142	GLN	0	-0.019	-0.014	23.529	0.001	0.001	0.000	0.000	0.000	0.000
53	A	143	TYR	0	-0.022	-0.019	20.544	0.012	0.012	0.000	0.000	0.000	0.000
54	A	144	VAL	0	0.005	0.015	20.303	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	145	LYS	1	0.954	0.974	20.086	-0.276	-0.276	0.000	0.000	0.000	0.000
56	A	146	VAL	0	0.004	-0.006	18.801	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	147	THR	0	-0.021	0.002	19.670	0.056	0.056	0.000	0.000	0.000	0.000
58	A	148	VAL	0	0.012	-0.009	18.947	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	149	PRO	0	0.021	-0.003	21.312	0.035	0.035	0.000	0.000	0.000	0.000
60	A	150	ASP	-1	-0.868	-0.924	23.020	0.370	0.370	0.000	0.000	0.000	0.000
61	A	151	SER	0	-0.090	-0.045	18.659	0.047	0.047	0.000	0.000	0.000	0.000
62	A	152	ASN	0	0.085	0.045	20.356	0.022	0.022	0.000	0.000	0.000	0.000
63	A	153	ILE	0	-0.007	-0.016	19.464	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	154	ASP	-1	-0.896	-0.953	22.363	0.278	0.278	0.000	0.000	0.000	0.000
65	A	155	LYS	1	0.855	0.931	25.384	-0.287	-0.287	0.000	0.000	0.000	0.000
66	A	156	MET	0	-0.043	-0.019	21.890	0.006	0.006	0.000	0.000	0.000	0.000
67	A	157	ARG	1	0.928	0.974	24.145	-0.317	-0.317	0.000	0.000	0.000	0.000
68	A	158	VAL	0	-0.023	-0.017	23.022	0.030	0.030	0.000	0.000	0.000	0.000
69	A	159	ASP	-1	-0.878	-0.922	24.366	0.220	0.220	0.000	0.000	0.000	0.000
70	A	160	TYR	0	-0.019	-0.005	24.199	0.013	0.013	0.000	0.000	0.000	0.000
71	A	161	VAL	0	0.035	0.018	25.556	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	162	ASN	0	-0.022	-0.020	26.370	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	163	TRP	0	-0.050	-0.028	22.922	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	164	LYS	1	0.941	0.969	28.408	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	165	GLY	0	0.084	0.045	28.851	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	166	PRO	0	0.014	0.003	28.946	0.009	0.009	0.000	0.000	0.000	0.000
77	A	167	LYS	1	0.927	0.977	27.396	-0.111	-0.111	0.000	0.000	0.000	0.000
78	A	168	TYR	0	0.041	0.011	20.536	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	169	ASN	0	0.073	0.031	25.495	0.017	0.017	0.000	0.000	0.000	0.000
80	A	170	ASN	0	0.095	0.021	24.521	0.008	0.008	0.000	0.000	0.000	0.000
81	A	171	LYN	0	0.038	0.048	21.605	0.035	0.035	0.000	0.000	0.000	0.000
82	A	172	LEU	0	0.021	0.024	20.161	0.024	0.024	0.000	0.000	0.000	0.000
83	A	173	VAL	0	0.024	0.004	19.781	0.031	0.031	0.000	0.000	0.000	0.000
84	A	174	LYS	1	0.930	0.951	18.925	-0.266	-0.266	0.000	0.000	0.000	0.000
85	A	175	ARG	1	0.914	0.945	18.488	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	176	PHE	0	0.030	0.028	11.018	0.046	0.046	0.000	0.000	0.000	0.000
87	A	177	VAL	0	0.032	0.005	14.566	0.130	0.130	0.000	0.000	0.000	0.000
88	A	178	SER	0	0.002	0.004	15.390	0.109	0.109	0.000	0.000	0.000	0.000
89	A	179	GLN	0	-0.009	0.005	12.749	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	180	PHE	0	-0.007	0.007	8.344	0.187	0.187	0.000	0.000	0.000	0.000
91	A	181	LEU	0	0.009	0.002	11.444	0.254	0.254	0.000	0.000	0.000	0.000
92	A	182	LEU	0	0.019	0.007	12.603	0.086	0.086	0.000	0.000	0.000	0.000
93	A	183	PHE	0	0.005	-0.001	4.168	-0.347	-0.079	0.002	-0.107	-0.162	0.001
94	A	184	ARG	1	0.881	0.906	9.123	-1.148	-1.148	0.000	0.000	0.000	0.000
95	A	185	LYS	1	0.877	0.941	10.537	-0.937	-0.937	0.000	0.000	0.000	0.000
96	A	186	GLU	-1	-0.863	-0.925	9.305	1.296	1.296	0.000	0.000	0.000	0.000
97	A	187	GLU	-1	-0.937	-0.983	6.176	3.790	3.790	0.000	0.000	0.000	0.000
98	A	188	LYS	1	0.933	0.962	8.495	-1.441	-1.441	0.000	0.000	0.000	0.000
99	A	189	GLU	-1	-0.903	-0.947	11.873	0.820	0.820	0.000	0.000	0.000	0.000
100	A	190	LYS	1	0.870	0.981	5.937	-3.288	-3.288	0.000	0.000	0.000	0.000
101	A	191	ASN	0	0.021	-0.004	8.397	-0.247	-0.247	0.000	0.000	0.000	0.000
102	A	192	GLU	-1	-0.885	-0.939	11.447	0.432	0.432	0.000	0.000	0.000	0.000
103	A	193	LYS	1	0.972	0.982	14.487	-0.651	-0.651	0.000	0.000	0.000	0.000
104	A	194	GLU	-1	-0.932	-0.976	10.309	0.789	0.789	0.000	0.000	0.000	0.000
105	A	195	ALA	0	-0.077	-0.031	14.130	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	196	LEU	0	0.024	0.019	16.326	-0.073	-0.073	0.000	0.000	0.000	0.000
107	A	197	LEU	0	0.036	0.028	16.942	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	198	LYS	1	0.969	0.992	17.315	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	199	ALA	0	0.004	0.000	19.390	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	200	SER	0	-0.061	-0.022	21.795	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	201	GLU	-1	-0.910	-0.959	20.294	0.102	0.102	0.000	0.000	0.000	0.000
112	A	202	LEU	0	-0.041	-0.013	21.805	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	203	VAL	0	0.006	-0.002	25.207	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	204	SER	0	0.038	0.010	27.289	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	205	GLY	0	-0.033	-0.002	27.837	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	206	MET	0	-0.043	-0.020	29.298	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	207	GLY	0	0.032	0.012	31.177	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	208	ASP	-1	-0.930	-0.980	31.333	0.058	0.058	0.000	0.000	0.000	0.000
119	A	209	LYS	1	0.986	0.990	32.823	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	210	LEU	0	0.014	0.004	34.738	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	211	GLY	0	-0.015	0.011	36.736	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	212	GLU	-1	-0.968	-0.967	38.269	0.023	0.023	0.000	0.000	0.000	0.000
123	A	213	TYR	0	-0.059	-0.032	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	214	LEU	0	-0.050	-0.037	39.367	0.000	0.000	0.000	0.000	0.000	0.000
125	A	215	GLY	0	0.018	0.021	41.878	0.000	0.000	0.000	0.000	0.000	0.000
126	A	216	VAL	0	0.009	-0.023	40.780	0.004	0.004	0.000	0.000	0.000	0.000
127	A	217	LYS	1	0.949	0.977	40.441	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	218	TYR	0	0.008	0.013	35.523	0.005	0.005	0.000	0.000	0.000	0.000
129	A	219	LYS	1	0.992	0.986	35.815	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	220	ASN	0	-0.049	-0.029	35.832	0.005	0.005	0.000	0.000	0.000	0.000
131	A	221	VAL	0	0.038	0.013	35.992	0.006	0.006	0.000	0.000	0.000	0.000
132	A	222	ALA	0	0.014	0.016	33.016	0.010	0.010	0.000	0.000	0.000	0.000
133	A	223	LYS	1	0.892	0.952	31.378	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	224	GLU	-1	-0.893	-0.932	30.961	0.120	0.120	0.000	0.000	0.000	0.000
135	A	225	VAL	0	-0.010	-0.001	29.781	0.014	0.014	0.000	0.000	0.000	0.000
136	A	226	ALA	0	-0.007	-0.006	27.516	0.019	0.019	0.000	0.000	0.000	0.000
137	A	227	ASN	0	-0.029	-0.022	26.362	0.018	0.018	0.000	0.000	0.000	0.000
138	A	228	ASP	-1	-0.816	-0.922	26.760	0.194	0.194	0.000	0.000	0.000	0.000
139	A	229	ILE	0	-0.063	-0.030	23.009	0.024	0.024	0.000	0.000	0.000	0.000
140	A	230	LYS	1	0.899	0.949	22.490	-0.153	-0.153	0.000	0.000	0.000	0.000
141	A	231	ASN	0	-0.075	-0.030	22.281	0.040	0.040	0.000	0.000	0.000	0.000
142	A	232	PHE	0	0.036	0.033	21.992	0.002	0.002	0.000	0.000	0.000	0.000
143	A	233	HIS	0	-0.015	-0.018	21.686	0.073	0.073	0.000	0.000	0.000	0.000
144	A	234	GLY	0	0.062	0.029	21.016	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	235	ARG	1	0.864	0.921	18.833	-0.557	-0.557	0.000	0.000	0.000	0.000
146	A	236	ASN	0	-0.009	-0.015	24.810	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	237	ILE	0	0.004	0.019	24.715	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	238	ARG	1	0.856	0.952	27.064	-0.198	-0.198	0.000	0.000	0.000	0.000
149	A	239	SER	0	0.058	0.041	29.990	0.006	0.006	0.000	0.000	0.000	0.000
150	A	240	TYR	0	0.080	0.040	32.233	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	241	ASN	0	0.002	-0.013	33.466	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	242	GLU	-1	-0.857	-0.926	33.489	0.199	0.199	0.000	0.000	0.000	0.000
153	A	243	ALA	0	-0.020	-0.013	32.757	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	244	MET	0	-0.007	0.023	34.891	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	245	ALA	0	-0.036	-0.005	37.485	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	246	SER	0	-0.044	-0.041	36.862	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	247	LEU	0	0.028	0.019	35.939	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	248	ASN	0	0.035	0.013	38.714	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	249	LYS	1	0.971	0.992	41.271	-0.127	-0.127	0.000	0.000	0.000	0.000
160	A	250	VAL	0	0.035	0.017	39.334	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	251	LEU	0	-0.037	-0.019	40.078	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	252	ALA	0	-0.044	-0.005	43.571	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	253	ASN	0	-0.027	-0.022	45.641	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	254	PRO	0	0.079	0.039	47.381	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	255	LYS	1	0.896	0.943	48.472	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	256	MET	0	-0.053	0.000	42.863	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	257	LYS	1	0.868	0.968	46.530	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	258	VAL	0	0.024	-0.028	43.830	0.000	0.000	0.000	0.000	0.000	0.000
169	A	259	ASN	0	-0.060	-0.019	47.253	0.001	0.001	0.000	0.000	0.000	0.000
170	A	260	LYS	1	1.032	1.002	48.205	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	261	SER	0	0.102	0.054	47.735	0.001	0.001	0.000	0.000	0.000	0.000
172	A	262	ASP	-1	-0.841	-0.902	45.399	0.051	0.051	0.000	0.000	0.000	0.000
173	A	263	LYS	1	0.876	0.926	43.994	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	264	ASP	-1	-0.889	-0.955	43.294	0.055	0.055	0.000	0.000	0.000	0.000
175	A	265	ALA	0	0.007	0.025	43.427	0.000	0.000	0.000	0.000	0.000	0.000
176	A	266	ILE	0	0.001	0.000	38.570	0.001	0.001	0.000	0.000	0.000	0.000
177	A	267	VAL	0	-0.009	-0.006	38.657	0.004	0.004	0.000	0.000	0.000	0.000
178	A	268	ASN	0	-0.042	-0.047	38.916	0.001	0.001	0.000	0.000	0.000	0.000
179	A	269	ALA	0	0.025	0.011	36.987	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	270	TRP	0	0.068	0.017	30.469	0.002	0.002	0.000	0.000	0.000	0.000
181	A	271	LYS	1	0.898	0.944	34.279	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	272	GLN	0	0.002	0.028	35.586	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	273	VAL	0	-0.049	-0.010	29.745	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	274	ASN	0	0.048	0.049	28.248	0.008	0.008	0.000	0.000	0.000	0.000
185	A	275	ALA	0	0.035	0.002	26.345	0.000	0.000	0.000	0.000	0.000	0.000
186	A	276	LYS	1	1.000	1.006	24.425	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	277	ASP	-1	-0.830	-0.933	23.723	0.028	0.028	0.000	0.000	0.000	0.000
188	A	278	MET	0	-0.085	-0.033	23.931	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	279	ALA	0	0.003	0.009	20.958	0.010	0.010	0.000	0.000	0.000	0.000
190	A	280	ASN	0	0.025	0.009	19.649	0.025	0.025	0.000	0.000	0.000	0.000
191	A	281	LYS	1	0.928	0.963	19.193	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	282	ILE	0	-0.012	-0.018	18.582	0.000	0.000	0.000	0.000	0.000	0.000
193	A	283	GLY	0	0.044	0.034	16.318	0.034	0.034	0.000	0.000	0.000	0.000
194	A	284	ASN	0	-0.057	-0.030	14.950	0.031	0.031	0.000	0.000	0.000	0.000
195	A	285	LEU	0	-0.007	0.015	16.068	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	286	GLY	0	-0.017	-0.025	12.286	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	287	LYS	1	0.961	0.954	7.212	-0.332	-0.332	0.000	0.000	0.000	0.000
198	A	288	ALA	0	0.062	0.045	10.267	0.088	0.088	0.000	0.000	0.000	0.000
199	A	289	PHE	0	0.022	0.015	11.823	0.002	0.002	0.000	0.000	0.000	0.000
200	A	290	LYS	1	0.795	0.917	10.999	-0.273	-0.273	0.000	0.000	0.000	0.000
201	A	291	VAL	0	-0.004	-0.001	12.235	0.126	0.126	0.000	0.000	0.000	0.000
202	A	292	ALA	0	0.008	-0.004	14.805	-0.075	-0.075	0.000	0.000	0.000	0.000
203	A	293	ASP	-1	-0.892	-0.957	16.724	0.276	0.276	0.000	0.000	0.000	0.000
204	A	294	LEU	0	0.026	0.017	17.810	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	295	ALA	0	0.028	-0.005	19.973	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	296	ILE	0	0.045	0.038	23.033	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	297	LYS	1	0.941	0.989	19.680	-0.378	-0.378	0.000	0.000	0.000	0.000
208	A	298	VAL	0	-0.025	-0.016	23.002	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	299	GLU	-1	-0.960	-0.983	25.513	0.112	0.112	0.000	0.000	0.000	0.000
210	A	300	LYS	1	0.962	0.975	27.779	-0.163	-0.163	0.000	0.000	0.000	0.000
211	A	301	ILE	0	-0.015	0.005	26.407	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	302	ARG	1	0.897	0.965	29.424	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	303	GLU	-1	-0.939	-0.970	31.839	0.116	0.116	0.000	0.000	0.000	0.000
214	A	304	LYS	1	0.959	0.972	31.277	-0.178	-0.178	0.000	0.000	0.000	0.000
215	A	305	SER	0	-0.009	-0.001	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	306	ILE	0	-0.087	-0.049	34.724	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	307	GLU	-1	-0.928	-0.967	37.469	0.108	0.108	0.000	0.000	0.000	0.000
218	A	308	GLY	0	0.057	0.027	37.716	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	309	TYR	0	-0.038	-0.017	36.753	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	310	ASN	0	-0.052	-0.043	41.141	0.000	0.000	0.000	0.000	0.000	0.000
221	A	311	THR	0	0.007	0.009	41.668	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	312	GLY	0	-0.049	-0.003	42.848	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	313	ASN	0	0.015	0.004	39.768	0.007	0.007	0.000	0.000	0.000	0.000
224	A	314	TRP	0	0.066	0.020	35.957	0.004	0.004	0.000	0.000	0.000	0.000
225	A	315	GLY	0	0.029	-0.019	35.515	0.010	0.010	0.000	0.000	0.000	0.000
226	A	316	PRO	0	0.034	0.003	34.383	0.015	0.015	0.000	0.000	0.000	0.000
227	A	317	LEU	0	0.013	0.021	31.092	0.012	0.012	0.000	0.000	0.000	0.000
228	A	318	LEU	0	0.008	-0.005	30.537	0.016	0.016	0.000	0.000	0.000	0.000
229	A	319	LEU	0	0.013	-0.003	30.041	0.017	0.017	0.000	0.000	0.000	0.000
230	A	320	GLU	-1	-0.859	-0.930	26.820	0.245	0.245	0.000	0.000	0.000	0.000
231	A	321	VAL	0	-0.021	-0.007	25.022	0.023	0.023	0.000	0.000	0.000	0.000
232	A	322	GLU	-1	-0.919	-0.977	25.079	0.299	0.299	0.000	0.000	0.000	0.000
233	A	323	SER	0	-0.062	-0.024	25.842	0.032	0.032	0.000	0.000	0.000	0.000
234	A	324	TRP	0	-0.021	-0.032	21.568	0.036	0.036	0.000	0.000	0.000	0.000
235	A	325	ILE	0	-0.017	0.003	21.270	0.046	0.046	0.000	0.000	0.000	0.000
236	A	326	ILE	0	-0.051	0.002	21.607	0.040	0.040	0.000	0.000	0.000	0.000
237	A	327	GLY	0	-0.009	-0.017	22.044	0.010	0.010	0.000	0.000	0.000	0.000
238	A	328	GLY	0	-0.021	0.000	18.098	0.021	0.021	0.000	0.000	0.000	0.000
239	A	329	VAL	0	-0.109	-0.051	16.779	0.106	0.106	0.000	0.000	0.000	0.000
240	A	330	VAL	0	0.023	0.001	14.619	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	331	ALA	0	0.076	0.035	17.782	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	332	GLY	0	0.059	0.021	19.118	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	333	VAL	0	-0.008	-0.004	14.874	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	334	ALA	0	0.009	0.013	17.964	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	335	ILE	0	0.084	0.037	20.908	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	336	SER	0	0.000	-0.010	19.099	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	337	LEU	0	-0.083	-0.036	18.376	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	338	PHE	0	0.005	-0.006	21.042	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	339	GLY	0	0.041	0.006	24.534	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	340	ALA	0	0.005	0.008	21.937	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	341	VAL	0	0.001	0.012	23.717	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	342	LEU	0	-0.023	0.006	25.944	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	343	SER	0	-0.055	-0.053	26.519	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	344	PHE	0	-0.044	-0.041	22.526	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	345	LEU	0	-0.023	-0.004	28.352	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	346	PRO	0	-0.030	-0.023	31.860	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	347	ILE	0	0.039	0.009	34.171	0.000	0.000	0.000	0.000	0.000	0.000
258	A	348	SER	0	-0.032	-0.004	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	349	GLY	0	0.045	0.019	39.045	0.002	0.002	0.000	0.000	0.000	0.000
260	A	350	LEU	0	-0.030	0.007	38.435	0.003	0.003	0.000	0.000	0.000	0.000
261	A	351	ALA	0	0.024	0.011	42.458	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	352	VAL	0	0.082	0.016	43.724	0.004	0.004	0.000	0.000	0.000	0.000
263	A	353	THR	0	-0.045	-0.037	44.128	0.003	0.003	0.000	0.000	0.000	0.000
264	A	354	ALA	0	0.016	0.012	42.314	0.004	0.004	0.000	0.000	0.000	0.000
265	A	355	LEU	0	0.013	0.009	38.552	0.006	0.006	0.000	0.000	0.000	0.000
266	A	356	GLY	0	0.052	0.029	39.545	0.006	0.006	0.000	0.000	0.000	0.000
267	A	357	VAL	0	-0.017	-0.002	40.138	0.006	0.006	0.000	0.000	0.000	0.000
268	A	358	ILE	0	0.043	0.026	35.530	0.007	0.007	0.000	0.000	0.000	0.000
269	A	359	GLY	0	0.057	0.058	35.892	0.009	0.009	0.000	0.000	0.000	0.000
270	A	360	ILE	0	-0.008	-0.018	35.997	0.009	0.009	0.000	0.000	0.000	0.000
271	A	361	MET	0	-0.003	0.010	36.402	0.008	0.008	0.000	0.000	0.000	0.000
272	A	362	THR	0	-0.040	-0.059	30.826	0.009	0.009	0.000	0.000	0.000	0.000
273	A	363	ILE	0	0.043	0.014	31.743	0.014	0.014	0.000	0.000	0.000	0.000
274	A	364	SER	0	-0.025	-0.021	33.155	0.007	0.007	0.000	0.000	0.000	0.000
275	A	365	TYR	0	-0.027	-0.014	31.473	0.007	0.007	0.000	0.000	0.000	0.000
276	A	366	LEU	0	-0.018	-0.008	26.745	0.013	0.013	0.000	0.000	0.000	0.000
277	A	367	SER	0	0.025	-0.007	29.973	0.011	0.011	0.000	0.000	0.000	0.000
278	A	368	SER	0	-0.036	-0.016	32.187	0.001	0.001	0.000	0.000	0.000	0.000
279	A	369	PHE	0	-0.032	-0.012	28.118	0.001	0.001	0.000	0.000	0.000	0.000
280	A	370	ILE	0	-0.031	-0.008	26.306	0.016	0.016	0.000	0.000	0.000	0.000
281	A	371	ASP	-1	-0.830	-0.905	29.541	0.172	0.172	0.000	0.000	0.000	0.000
282	A	372	ALA	0	0.013	-0.003	32.674	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	373	ASN	0	-0.020	-0.028	36.082	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	374	ARG	1	0.888	0.967	33.341	-0.153	-0.153	0.000	0.000	0.000	0.000
285	A	375	VAL	0	0.000	-0.008	36.183	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	376	SER	0	-0.019	0.002	38.218	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	377	ASN	0	0.047	0.016	38.480	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	378	ILE	0	0.016	0.011	35.566	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	379	ASN	0	0.034	-0.003	40.049	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	380	ASN	0	-0.019	-0.013	43.319	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	381	ILE	0	-0.067	-0.031	40.399	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	382	ILE	0	0.006	0.023	42.136	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	383	SER	0	-0.025	-0.019	44.800	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	384	SER	0	-0.013	-0.010	45.690	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	385	VAL	0	-0.006	0.019	41.879	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	386	ILE	0	0.006	0.004	43.214	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	387	ARG	1	0.965	0.991	46.935	-0.047	-0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:91:SER)