FMO DATABASE

FMODB ID: N1ZLQ

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	OptAll
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	-4047931.773365
FMO2-HF: Nuclear repulsion	3934368.508451
FMO2-HF: Total energy	-113563.264914
FMO2-MP2: Total energy	-113899.313864

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.
-4.609	-1.901	8.979	-4.866	-6.824	-0.018

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 : -0.014 / 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	0.861	0.909	3.862	-0.839	0.332	-0.013	-0.557	-0.602	0.002
4	A	94	VAL	0	-0.008	0.001	6.598	0.377	0.377	0.000	0.000	0.000	0.000
5	A	95	GLY	0	0.026	0.018	8.843	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	96	GLU	-1	-0.848	-0.922	12.207	-0.353	-0.353	0.000	0.000	0.000	0.000
7	A	97	ILE	0	-0.082	-0.018	9.010	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	98	THR	0	-0.016	-0.021	3.310	0.196	0.347	0.020	-0.047	-0.124	0.000
9	A	99	ILE	0	-0.043	-0.011	4.341	-0.349	-0.152	-0.001	-0.039	-0.158	0.000
10	A	100	THR	0	0.031	0.003	2.236	-0.825	1.791	4.944	-3.752	-3.809	-0.021
11	A	101	PRO	0	-0.001	-0.003	1.981	-1.162	-2.785	4.031	-0.441	-1.967	0.001
12	A	102	ASP	-1	-0.785	-0.867	4.893	-0.665	-0.609	-0.001	-0.006	-0.049	0.000
13	A	103	ASN	0	-0.042	-0.021	7.822	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	104	SER	0	-0.085	-0.059	9.005	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	105	LYS	1	0.831	0.906	11.155	-0.660	-0.660	0.000	0.000	0.000	0.000
16	A	106	PRO	0	0.050	0.028	10.689	0.160	0.160	0.000	0.000	0.000	0.000
17	A	107	GLY	0	0.018	0.014	10.736	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	108	ARG	1	0.784	0.883	9.950	-0.639	-0.639	0.000	0.000	0.000	0.000
19	A	109	TYR	0	-0.073	-0.047	5.453	-0.146	-0.146	0.000	0.000	0.000	0.000
20	A	110	ILE	0	0.021	0.004	6.552	-0.407	-0.407	0.000	0.000	0.000	0.000
21	A	111	SER	0	0.000	-0.005	6.081	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	112	SER	0	0.020	0.008	7.296	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	113	ASN	0	0.039	-0.008	8.756	0.060	0.060	0.000	0.000	0.000	0.000
24	A	114	PRO	0	0.043	0.003	12.146	0.082	0.082	0.000	0.000	0.000	0.000
25	A	115	GLU	-1	-0.832	-0.863	14.144	-0.074	-0.074	0.000	0.000	0.000	0.000
26	A	116	TYR	0	-0.073	-0.059	13.708	0.049	0.049	0.000	0.000	0.000	0.000
27	A	117	SER	0	0.002	0.009	11.782	0.065	0.065	0.000	0.000	0.000	0.000
28	A	118	LEU	0	-0.007	-0.002	13.900	0.013	0.013	0.000	0.000	0.000	0.000
29	A	119	LEU	0	0.014	0.023	16.784	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	120	ALA	0	-0.022	0.004	15.215	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	121	LYS	1	0.854	0.927	10.699	0.456	0.456	0.000	0.000	0.000	0.000
32	A	122	LEU	0	-0.004	0.001	10.898	0.017	0.017	0.000	0.000	0.000	0.000
33	A	123	ILE	0	0.016	0.006	10.190	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	124	ASP	-1	-0.752	-0.849	11.569	0.731	0.731	0.000	0.000	0.000	0.000
35	A	125	ALA	0	-0.010	-0.020	12.281	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	126	GLU	-1	-0.827	-0.906	14.189	0.521	0.521	0.000	0.000	0.000	0.000
37	A	127	SER	0	-0.013	-0.019	16.475	0.075	0.075	0.000	0.000	0.000	0.000
38	A	128	ILE	0	0.031	0.029	18.277	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	129	LYS	1	0.939	0.955	21.842	-0.299	-0.299	0.000	0.000	0.000	0.000
40	A	130	GLY	0	0.024	0.025	20.895	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	131	THR	0	-0.049	-0.018	21.242	0.002	0.002	0.000	0.000	0.000	0.000
42	A	132	GLU	-1	-0.725	-0.799	14.652	1.110	1.110	0.000	0.000	0.000	0.000
43	A	133	VAL	0	-0.044	-0.022	17.679	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	134	TYR	0	-0.020	-0.039	14.126	0.078	0.078	0.000	0.000	0.000	0.000
45	A	135	THR	0	0.007	0.000	15.983	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	136	PHE	0	0.015	0.008	13.779	0.050	0.050	0.000	0.000	0.000	0.000
47	A	137	HIS	0	-0.002	-0.029	15.365	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	138	THR	0	0.008	0.012	17.508	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	139	ARG	1	0.942	0.967	19.692	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	140	LYS	1	0.950	0.969	20.007	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	141	GLY	0	0.055	0.038	23.529	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	142	GLN	0	-0.060	-0.030	23.489	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	143	TYR	0	0.026	0.011	20.148	0.009	0.009	0.000	0.000	0.000	0.000
54	A	144	VAL	0	-0.011	0.008	19.967	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	145	LYS	1	0.811	0.912	19.673	-0.386	-0.386	0.000	0.000	0.000	0.000
56	A	146	VAL	0	0.006	0.001	18.877	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	147	THR	0	-0.002	0.007	20.141	0.039	0.039	0.000	0.000	0.000	0.000
58	A	148	VAL	0	0.041	0.004	18.945	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	149	PRO	0	0.013	-0.002	21.424	0.033	0.033	0.000	0.000	0.000	0.000
60	A	150	ASP	-1	-0.786	-0.875	23.343	0.322	0.322	0.000	0.000	0.000	0.000
61	A	151	SER	0	-0.042	-0.009	18.989	0.041	0.041	0.000	0.000	0.000	0.000
62	A	152	ASN	0	0.031	0.018	20.491	0.011	0.011	0.000	0.000	0.000	0.000
63	A	153	ILE	0	0.021	-0.007	19.156	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	154	ASP	-1	-0.820	-0.889	22.146	0.251	0.251	0.000	0.000	0.000	0.000
65	A	155	LYS	1	0.800	0.895	25.420	-0.313	-0.313	0.000	0.000	0.000	0.000
66	A	156	MET	0	-0.039	-0.005	21.666	0.018	0.018	0.000	0.000	0.000	0.000
67	A	157	ARG	1	0.887	0.943	24.243	-0.311	-0.311	0.000	0.000	0.000	0.000
68	A	158	VAL	0	0.001	-0.010	22.529	0.037	0.037	0.000	0.000	0.000	0.000
69	A	159	ASP	-1	-0.893	-0.938	24.020	0.223	0.223	0.000	0.000	0.000	0.000
70	A	160	TYR	0	0.002	-0.018	23.795	0.015	0.015	0.000	0.000	0.000	0.000
71	A	161	VAL	0	0.050	0.036	25.069	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	162	ASN	0	-0.008	-0.023	25.997	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	163	TRP	0	-0.047	-0.026	22.371	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	164	LYS	1	0.853	0.910	27.947	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	165	GLY	0	0.079	0.051	28.966	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	166	PRO	0	0.031	0.023	28.369	0.009	0.009	0.000	0.000	0.000	0.000
77	A	167	LYS	1	0.946	0.990	26.856	-0.109	-0.109	0.000	0.000	0.000	0.000
78	A	168	TYR	0	0.022	-0.010	20.376	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	169	ASN	0	0.057	0.025	25.062	0.023	0.023	0.000	0.000	0.000	0.000
80	A	170	ASN	0	0.079	0.018	24.202	0.024	0.024	0.000	0.000	0.000	0.000
81	A	171	LYN	0	0.079	0.073	22.279	0.029	0.029	0.000	0.000	0.000	0.000
82	A	172	LEU	0	-0.023	-0.011	19.192	0.017	0.017	0.000	0.000	0.000	0.000
83	A	173	VAL	0	0.020	0.005	19.034	0.025	0.025	0.000	0.000	0.000	0.000
84	A	174	LYS	1	0.849	0.897	18.539	-0.237	-0.237	0.000	0.000	0.000	0.000
85	A	175	ARG	1	0.897	0.961	17.360	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	176	PHE	0	0.056	0.030	10.214	0.041	0.041	0.000	0.000	0.000	0.000
87	A	177	VAL	0	0.015	-0.006	14.230	0.125	0.125	0.000	0.000	0.000	0.000
88	A	178	SER	0	-0.008	-0.027	15.573	0.084	0.084	0.000	0.000	0.000	0.000
89	A	179	GLN	0	0.003	0.005	12.700	0.028	0.028	0.000	0.000	0.000	0.000
90	A	180	PHE	0	-0.020	-0.009	8.656	0.169	0.169	0.000	0.000	0.000	0.000
91	A	181	LEU	0	0.027	0.020	11.224	0.267	0.267	0.000	0.000	0.000	0.000
92	A	182	LEU	0	0.007	0.008	12.949	0.079	0.079	0.000	0.000	0.000	0.000
93	A	183	PHE	0	0.032	0.012	4.520	-0.136	0.004	-0.001	-0.024	-0.115	0.000
94	A	184	ARG	1	0.858	0.887	9.186	-1.147	-1.147	0.000	0.000	0.000	0.000
95	A	185	LYS	1	0.841	0.940	10.659	-0.942	-0.942	0.000	0.000	0.000	0.000
96	A	186	GLU	-1	-0.883	-0.942	9.985	1.020	1.020	0.000	0.000	0.000	0.000
97	A	187	GLU	-1	-0.878	-0.919	5.945	4.400	4.400	0.000	0.000	0.000	0.000
98	A	188	LYS	1	0.849	0.899	8.488	-1.388	-1.388	0.000	0.000	0.000	0.000
99	A	189	GLU	-1	-0.789	-0.885	11.991	0.602	0.602	0.000	0.000	0.000	0.000
100	A	190	LYS	1	0.904	0.963	6.276	-2.591	-2.591	0.000	0.000	0.000	0.000
101	A	191	ASN	0	-0.002	-0.007	9.063	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	192	GLU	-1	-0.803	-0.892	11.985	0.395	0.395	0.000	0.000	0.000	0.000
103	A	193	LYS	1	0.853	0.914	15.090	-0.543	-0.543	0.000	0.000	0.000	0.000
104	A	194	GLU	-1	-0.840	-0.910	10.715	0.830	0.830	0.000	0.000	0.000	0.000
105	A	195	ALA	0	-0.019	-0.016	14.456	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	196	LEU	0	0.024	0.019	16.552	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	197	LEU	0	0.002	0.008	16.882	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	198	LYS	1	0.821	0.926	17.438	-0.220	-0.220	0.000	0.000	0.000	0.000
109	A	199	ALA	0	0.029	0.003	19.531	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	200	SER	0	-0.066	-0.041	22.159	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	201	GLU	-1	-0.809	-0.900	20.524	0.135	0.135	0.000	0.000	0.000	0.000
112	A	202	LEU	0	-0.016	0.003	22.359	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	203	VAL	0	0.030	0.012	25.739	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	204	SER	0	0.015	0.015	27.687	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	205	GLY	0	0.026	0.024	28.484	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	206	MET	0	-0.014	0.003	29.817	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	207	GLY	0	0.049	0.005	31.732	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	208	ASP	-1	-0.846	-0.902	32.630	0.068	0.068	0.000	0.000	0.000	0.000
119	A	209	LYS	1	0.819	0.904	33.411	-0.055	-0.055	0.000	0.000	0.000	0.000
120	A	210	LEU	0	0.032	0.007	35.358	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	211	GLY	0	0.026	0.014	37.300	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	212	GLU	-1	-0.893	-0.934	37.302	0.042	0.042	0.000	0.000	0.000	0.000
123	A	213	TYR	0	-0.035	-0.015	38.552	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	214	LEU	0	-0.059	-0.025	39.383	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	215	GLY	0	0.048	0.037	42.638	0.000	0.000	0.000	0.000	0.000	0.000
126	A	216	VAL	0	0.014	-0.018	41.503	0.005	0.005	0.000	0.000	0.000	0.000
127	A	217	LYS	1	0.893	0.940	41.108	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	218	TYR	0	-0.007	0.000	35.588	0.005	0.005	0.000	0.000	0.000	0.000
129	A	219	LYS	1	0.892	0.935	36.263	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	220	ASN	0	0.000	-0.009	36.085	0.005	0.005	0.000	0.000	0.000	0.000
131	A	221	VAL	0	0.039	0.022	36.234	0.006	0.006	0.000	0.000	0.000	0.000
132	A	222	ALA	0	0.012	0.014	33.397	0.010	0.010	0.000	0.000	0.000	0.000
133	A	223	LYS	1	0.781	0.877	31.243	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	224	GLU	-1	-0.815	-0.887	31.381	0.124	0.124	0.000	0.000	0.000	0.000
135	A	225	VAL	0	0.024	0.013	30.231	0.012	0.012	0.000	0.000	0.000	0.000
136	A	226	ALA	0	-0.017	-0.007	27.886	0.018	0.018	0.000	0.000	0.000	0.000
137	A	227	ASN	0	-0.002	-0.007	26.778	0.019	0.019	0.000	0.000	0.000	0.000
138	A	228	ASP	-1	-0.772	-0.843	27.430	0.181	0.181	0.000	0.000	0.000	0.000
139	A	229	ILE	0	-0.016	-0.017	23.498	0.022	0.022	0.000	0.000	0.000	0.000
140	A	230	LYS	1	0.871	0.929	22.877	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	231	ASN	0	-0.084	-0.045	22.525	0.025	0.025	0.000	0.000	0.000	0.000
142	A	232	PHE	0	0.014	0.028	22.780	0.006	0.006	0.000	0.000	0.000	0.000
143	A	233	HIS	0	0.051	0.016	21.784	0.071	0.071	0.000	0.000	0.000	0.000
144	A	234	GLY	0	0.020	0.013	21.053	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	235	ARG	1	0.798	0.873	18.476	-0.536	-0.536	0.000	0.000	0.000	0.000
146	A	236	ASN	0	-0.034	-0.013	24.595	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	237	ILE	0	-0.021	0.002	25.220	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	238	ARG	1	0.839	0.931	27.235	-0.190	-0.190	0.000	0.000	0.000	0.000
149	A	239	SER	0	0.009	-0.029	30.315	0.004	0.004	0.000	0.000	0.000	0.000
150	A	240	TYR	0	0.022	-0.009	32.012	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	241	ASN	0	-0.003	-0.007	33.612	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	242	GLU	-1	-0.776	-0.836	33.803	0.191	0.191	0.000	0.000	0.000	0.000
153	A	243	ALA	0	0.018	0.032	32.686	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	244	MET	0	0.005	0.002	34.808	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	245	ALA	0	-0.019	-0.009	37.707	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	246	SER	0	-0.072	-0.051	36.609	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	247	LEU	0	0.042	0.016	36.089	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	248	ASN	0	0.022	-0.012	38.685	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	249	LYS	1	0.924	0.976	40.972	-0.127	-0.127	0.000	0.000	0.000	0.000
160	A	250	VAL	0	0.001	0.006	39.750	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	251	LEU	0	-0.066	-0.037	40.171	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	252	ALA	0	0.028	0.028	43.891	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	253	ASN	0	0.016	0.007	45.974	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	254	PRO	0	0.055	0.018	47.760	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	255	LYS	1	0.835	0.914	48.554	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	256	MET	0	-0.002	0.022	42.493	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	257	LYS	1	0.852	0.934	46.576	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	258	VAL	0	0.029	-0.005	43.901	0.000	0.000	0.000	0.000	0.000	0.000
169	A	259	ASN	0	-0.022	-0.019	47.091	0.000	0.000	0.000	0.000	0.000	0.000
170	A	260	LYS	1	0.943	0.962	48.642	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	261	SER	0	0.031	0.003	47.870	0.002	0.002	0.000	0.000	0.000	0.000
172	A	262	ASP	-1	-0.772	-0.836	45.205	0.061	0.061	0.000	0.000	0.000	0.000
173	A	263	LYS	1	0.915	0.943	43.662	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	264	ASP	-1	-0.828	-0.911	43.345	0.063	0.063	0.000	0.000	0.000	0.000
175	A	265	ALA	0	0.013	0.016	43.729	0.001	0.001	0.000	0.000	0.000	0.000
176	A	266	ILE	0	-0.005	0.001	38.728	0.002	0.002	0.000	0.000	0.000	0.000
177	A	267	VAL	0	-0.004	-0.007	38.902	0.005	0.005	0.000	0.000	0.000	0.000
178	A	268	ASN	0	-0.037	-0.011	39.326	0.001	0.001	0.000	0.000	0.000	0.000
179	A	269	ALA	0	0.052	0.025	37.168	0.000	0.000	0.000	0.000	0.000	0.000
180	A	270	TRP	0	0.034	-0.001	30.797	0.005	0.005	0.000	0.000	0.000	0.000
181	A	271	LYS	1	0.912	0.948	34.588	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	272	GLN	0	0.007	0.007	35.508	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	273	VAL	0	-0.047	-0.004	29.757	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	274	ASN	0	0.014	-0.003	28.809	0.016	0.016	0.000	0.000	0.000	0.000
185	A	275	ALA	0	0.038	0.006	26.806	0.003	0.003	0.000	0.000	0.000	0.000
186	A	276	LYS	1	0.961	0.980	24.476	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	277	ASP	-1	-0.792	-0.886	23.777	0.071	0.071	0.000	0.000	0.000	0.000
188	A	278	MET	0	-0.055	-0.008	24.736	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	279	ALA	0	0.024	0.013	20.757	0.013	0.013	0.000	0.000	0.000	0.000
190	A	280	ASN	0	0.017	0.006	19.569	0.034	0.034	0.000	0.000	0.000	0.000
191	A	281	LYS	1	0.850	0.925	19.434	-0.101	-0.101	0.000	0.000	0.000	0.000
192	A	282	ILE	0	0.027	0.012	18.871	0.004	0.004	0.000	0.000	0.000	0.000
193	A	283	GLY	0	0.046	0.021	16.206	0.034	0.034	0.000	0.000	0.000	0.000
194	A	284	ASN	0	-0.045	-0.023	15.105	0.046	0.046	0.000	0.000	0.000	0.000
195	A	285	LEU	0	0.001	0.031	16.657	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	286	GLY	0	0.022	0.003	13.250	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	287	LYS	1	0.867	0.916	7.698	-0.641	-0.641	0.000	0.000	0.000	0.000
198	A	288	ALA	0	-0.007	0.007	10.351	0.081	0.081	0.000	0.000	0.000	0.000
199	A	289	PHE	0	0.018	0.016	12.085	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	290	LYS	1	0.817	0.910	11.237	-0.343	-0.343	0.000	0.000	0.000	0.000
201	A	291	VAL	0	0.009	0.000	12.537	0.123	0.123	0.000	0.000	0.000	0.000
202	A	292	ALA	0	0.036	0.012	15.040	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	293	ASP	-1	-0.828	-0.922	16.668	0.350	0.350	0.000	0.000	0.000	0.000
204	A	294	LEU	0	0.003	0.017	17.135	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	295	ALA	0	0.025	-0.006	20.122	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	296	ILE	0	0.018	0.016	23.310	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	297	LYS	1	0.858	0.933	20.334	-0.383	-0.383	0.000	0.000	0.000	0.000
208	A	298	VAL	0	0.000	-0.005	23.309	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	299	GLU	-1	-0.911	-0.944	25.899	0.124	0.124	0.000	0.000	0.000	0.000
210	A	300	LYS	1	0.786	0.877	27.939	-0.175	-0.175	0.000	0.000	0.000	0.000
211	A	301	ILE	0	0.029	0.012	26.920	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	302	ARG	1	0.889	0.960	29.792	-0.127	-0.127	0.000	0.000	0.000	0.000
213	A	303	GLU	-1	-0.862	-0.920	32.006	0.136	0.136	0.000	0.000	0.000	0.000
214	A	304	LYS	1	0.867	0.912	30.861	-0.197	-0.197	0.000	0.000	0.000	0.000
215	A	305	SER	0	-0.022	-0.013	32.660	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	306	ILE	0	-0.078	-0.038	35.308	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	307	GLU	-1	-0.828	-0.903	37.699	0.122	0.122	0.000	0.000	0.000	0.000
218	A	308	GLY	0	0.052	0.040	38.067	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	309	TYR	0	-0.022	-0.030	36.554	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	310	ASN	0	-0.075	-0.047	41.279	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	311	THR	0	0.006	0.000	42.102	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	312	GLY	0	-0.008	0.010	42.975	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	313	ASN	0	-0.044	-0.038	40.046	0.007	0.007	0.000	0.000	0.000	0.000
224	A	314	TRP	0	0.068	0.022	36.289	0.008	0.008	0.000	0.000	0.000	0.000
225	A	315	GLY	0	0.017	0.014	35.921	0.010	0.010	0.000	0.000	0.000	0.000
226	A	316	PRO	0	0.026	-0.001	34.765	0.015	0.015	0.000	0.000	0.000	0.000
227	A	317	LEU	0	0.011	0.018	31.410	0.014	0.014	0.000	0.000	0.000	0.000
228	A	318	LEU	0	0.004	-0.002	30.874	0.015	0.015	0.000	0.000	0.000	0.000
229	A	319	LEU	0	0.026	0.004	30.385	0.017	0.017	0.000	0.000	0.000	0.000
230	A	320	GLU	-1	-0.799	-0.867	27.110	0.250	0.250	0.000	0.000	0.000	0.000
231	A	321	VAL	0	0.017	0.023	24.957	0.022	0.022	0.000	0.000	0.000	0.000
232	A	322	GLU	-1	-0.827	-0.916	25.223	0.297	0.297	0.000	0.000	0.000	0.000
233	A	323	SER	0	-0.087	-0.054	26.094	0.024	0.024	0.000	0.000	0.000	0.000
234	A	324	TRP	0	-0.033	-0.049	21.658	0.035	0.035	0.000	0.000	0.000	0.000
235	A	325	ILE	0	-0.006	0.016	21.479	0.052	0.052	0.000	0.000	0.000	0.000
236	A	326	ILE	0	-0.024	-0.009	22.218	0.030	0.030	0.000	0.000	0.000	0.000
237	A	327	GLY	0	0.028	0.008	22.350	0.004	0.004	0.000	0.000	0.000	0.000
238	A	328	GLY	0	-0.038	-0.007	18.598	0.029	0.029	0.000	0.000	0.000	0.000
239	A	329	VAL	0	-0.058	-0.031	17.174	0.098	0.098	0.000	0.000	0.000	0.000
240	A	330	VAL	0	0.030	0.004	14.569	-0.055	-0.055	0.000	0.000	0.000	0.000
241	A	331	ALA	0	0.075	0.043	17.858	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	332	GLY	0	0.070	0.025	19.759	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	333	VAL	0	-0.003	0.011	14.719	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	334	ALA	0	-0.012	-0.002	18.024	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	335	ILE	0	0.039	0.016	21.101	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	336	SER	0	-0.005	-0.020	19.226	-0.037	-0.037	0.000	0.000	0.000	0.000
247	A	337	LEU	0	-0.052	-0.017	19.544	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	338	PHE	0	0.022	0.003	21.393	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	339	GLY	0	0.030	0.008	24.786	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	340	ALA	0	-0.002	-0.001	22.230	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	341	VAL	0	-0.017	-0.011	23.768	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	342	LEU	0	-0.031	-0.011	26.022	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	343	SER	0	-0.035	-0.040	26.458	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	344	PHE	0	-0.021	-0.026	22.930	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	345	LEU	0	-0.006	0.015	28.782	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	346	PRO	0	-0.011	-0.008	32.140	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	347	ILE	0	0.029	-0.002	34.521	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	348	SER	0	-0.032	-0.007	37.394	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	349	GLY	0	0.062	0.029	39.503	0.001	0.001	0.000	0.000	0.000	0.000
260	A	350	LEU	0	-0.067	-0.020	38.586	0.001	0.001	0.000	0.000	0.000	0.000
261	A	351	ALA	0	0.050	0.027	42.708	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	352	VAL	0	0.071	0.019	44.304	0.004	0.004	0.000	0.000	0.000	0.000
263	A	353	THR	0	-0.052	-0.056	44.467	0.002	0.002	0.000	0.000	0.000	0.000
264	A	354	ALA	0	0.004	0.007	42.571	0.004	0.004	0.000	0.000	0.000	0.000
265	A	355	LEU	0	0.005	0.010	39.379	0.006	0.006	0.000	0.000	0.000	0.000
266	A	356	GLY	0	0.052	0.023	39.889	0.005	0.005	0.000	0.000	0.000	0.000
267	A	357	VAL	0	-0.019	-0.015	40.610	0.005	0.005	0.000	0.000	0.000	0.000
268	A	358	ILE	0	0.029	0.013	35.534	0.007	0.007	0.000	0.000	0.000	0.000
269	A	359	GLY	0	0.043	0.033	36.219	0.009	0.009	0.000	0.000	0.000	0.000
270	A	360	ILE	0	0.009	0.000	36.471	0.008	0.008	0.000	0.000	0.000	0.000
271	A	361	MET	0	-0.007	0.015	37.013	0.007	0.007	0.000	0.000	0.000	0.000
272	A	362	THR	0	-0.018	-0.015	31.156	0.012	0.012	0.000	0.000	0.000	0.000
273	A	363	ILE	0	0.019	0.003	31.996	0.013	0.013	0.000	0.000	0.000	0.000
274	A	364	SER	0	0.025	-0.002	33.681	0.006	0.006	0.000	0.000	0.000	0.000
275	A	365	TYR	0	-0.023	-0.009	31.780	0.005	0.005	0.000	0.000	0.000	0.000
276	A	366	LEU	0	-0.019	0.000	27.073	0.012	0.012	0.000	0.000	0.000	0.000
277	A	367	SER	0	0.031	0.000	30.031	0.010	0.010	0.000	0.000	0.000	0.000
278	A	368	SER	0	-0.036	-0.031	32.478	0.001	0.001	0.000	0.000	0.000	0.000
279	A	369	PHE	0	-0.021	-0.014	28.220	0.001	0.001	0.000	0.000	0.000	0.000
280	A	370	ILE	0	-0.054	-0.015	26.699	0.017	0.017	0.000	0.000	0.000	0.000
281	A	371	ASP	-1	-0.753	-0.878	29.763	0.156	0.156	0.000	0.000	0.000	0.000
282	A	372	ALA	0	-0.010	0.002	33.247	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	373	ASN	0	-0.076	-0.051	36.648	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	374	ARG	1	0.804	0.876	33.162	-0.152	-0.152	0.000	0.000	0.000	0.000
285	A	375	VAL	0	-0.007	-0.014	36.302	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	376	SER	0	-0.059	-0.037	38.439	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	377	ASN	0	-0.008	-0.024	38.730	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	378	ILE	0	-0.002	0.006	36.049	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	379	ASN	0	0.033	0.027	40.275	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	380	ASN	0	-0.013	-0.001	43.561	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	381	ILE	0	-0.027	-0.024	40.425	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	382	ILE	0	0.037	0.029	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	383	SER	0	-0.026	-0.019	45.019	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	384	SER	0	-0.046	-0.007	46.089	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	385	VAL	0	0.010	0.018	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	386	ILE	0	-0.066	-0.024	43.271	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	387	ARG	1	0.939	0.982	47.078	-0.055	-0.055	0.000	0.000	0.000	0.000

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