FMO DATABASE

FMODB ID: 2N61R

Calculation Name: 5BZ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BZ1

Chain ID: A

ChEMBL ID:

UniProt ID: P39016

Base Structure: X-ray

Registration Date: 2023-09-24

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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5780987.343975
FMO2-HF: Nuclear repulsion	5633299.447623
FMO2-HF: Total energy	-147687.896352
FMO2-MP2: Total energy	-148121.673677

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:203:VAL)

Summations of interaction energy for fragment #1(A:203:VAL)

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.
-7.37	-3.51	3.407	-2.991	-4.274	-0.007

Interaction energy analysis for fragmet #1(A:203:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.017

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	205	ILE	0	0.021	0.007	3.223	-2.992	-0.124	0.228	-1.329	-1.766	0.007
4	A	206	SER	0	-0.061	-0.047	2.202	-4.746	-3.972	3.178	-1.607	-2.344	-0.014
5	A	207	ALA	0	-0.049	-0.017	4.006	-0.268	-0.050	0.001	-0.055	-0.164	0.000
6	A	208	LEU	0	-0.014	0.011	6.755	0.066	0.066	0.000	0.000	0.000	0.000
7	A	209	PRO	0	-0.003	0.006	8.833	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	210	LEU	0	0.047	0.001	10.403	0.072	0.072	0.000	0.000	0.000	0.000
9	A	211	ARG	1	0.797	0.873	12.610	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	212	ASP	-1	-0.810	-0.869	13.237	0.137	0.137	0.000	0.000	0.000	0.000
11	A	213	LEU	0	-0.013	0.014	8.238	0.091	0.091	0.000	0.000	0.000	0.000
12	A	214	ASP	-1	-0.785	-0.874	11.910	0.323	0.323	0.000	0.000	0.000	0.000
13	A	215	TYR	0	0.027	-0.028	12.935	0.090	0.090	0.000	0.000	0.000	0.000
14	A	216	ILE	0	0.013	0.014	14.079	0.005	0.005	0.000	0.000	0.000	0.000
15	A	217	LYS	1	0.858	0.910	12.974	-0.373	-0.373	0.000	0.000	0.000	0.000
16	A	218	LEU	0	-0.027	-0.009	8.034	0.049	0.049	0.000	0.000	0.000	0.000
17	A	219	ALA	0	-0.010	-0.009	11.535	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	220	THR	0	-0.015	0.002	14.617	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	221	ASP	-1	-0.795	-0.899	9.028	0.764	0.764	0.000	0.000	0.000	0.000
20	A	222	GLN	0	-0.008	0.021	11.232	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	223	PHE	0	-0.026	-0.027	6.251	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	224	GLY	0	0.032	0.011	7.574	0.072	0.072	0.000	0.000	0.000	0.000
23	A	225	CYS	0	-0.016	0.010	8.717	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	226	ARG	1	0.886	0.931	9.297	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	227	PHE	0	-0.029	-0.006	5.557	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	228	LEU	0	0.033	0.008	8.067	-0.130	-0.130	0.000	0.000	0.000	0.000
27	A	229	GLN	0	-0.018	-0.013	11.076	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	230	LYS	1	1.000	1.000	8.953	0.147	0.147	0.000	0.000	0.000	0.000
29	A	231	LYS	1	0.823	0.911	9.096	0.017	0.017	0.000	0.000	0.000	0.000
30	A	232	LEU	0	-0.005	0.003	11.894	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	233	GLU	-1	-0.888	-0.913	14.768	0.032	0.032	0.000	0.000	0.000	0.000
32	A	234	THR	0	-0.033	-0.007	12.775	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	235	PRO	0	0.012	-0.004	15.142	0.012	0.012	0.000	0.000	0.000	0.000
34	A	236	SER	0	-0.007	-0.008	15.916	0.007	0.007	0.000	0.000	0.000	0.000
35	A	237	GLU	-1	-0.849	-0.924	12.383	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	238	SER	0	-0.064	-0.024	16.083	0.028	0.028	0.000	0.000	0.000	0.000
37	A	239	ASN	0	0.051	0.013	17.355	0.021	0.021	0.000	0.000	0.000	0.000
38	A	240	MET	0	0.042	0.029	15.631	0.010	0.010	0.000	0.000	0.000	0.000
39	A	241	VAL	0	0.009	-0.009	12.306	0.021	0.021	0.000	0.000	0.000	0.000
40	A	242	ARG	1	0.787	0.865	15.398	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	243	ASP	-1	-0.806	-0.866	18.384	0.096	0.096	0.000	0.000	0.000	0.000
42	A	244	LEU	0	-0.039	-0.023	16.060	0.001	0.001	0.000	0.000	0.000	0.000
43	A	245	MET	0	-0.006	0.010	14.255	0.018	0.018	0.000	0.000	0.000	0.000
44	A	246	TYR	0	-0.043	-0.039	17.273	0.003	0.003	0.000	0.000	0.000	0.000
45	A	247	GLU	-1	-0.806	-0.897	21.020	0.105	0.105	0.000	0.000	0.000	0.000
46	A	248	GLN	0	-0.013	-0.008	15.923	0.023	0.023	0.000	0.000	0.000	0.000
47	A	249	ILE	0	-0.026	-0.030	17.560	0.000	0.000	0.000	0.000	0.000	0.000
48	A	250	LYS	1	0.825	0.904	20.576	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	251	PRO	0	-0.051	-0.026	23.268	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	252	PHE	0	0.011	0.011	21.695	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	253	PHE	0	0.030	0.021	22.526	0.008	0.008	0.000	0.000	0.000	0.000
52	A	254	LEU	0	0.006	0.002	24.874	0.000	0.000	0.000	0.000	0.000	0.000
53	A	255	ASP	-1	-0.877	-0.944	23.403	0.141	0.141	0.000	0.000	0.000	0.000
54	A	256	LEU	0	0.004	-0.013	18.368	0.006	0.006	0.000	0.000	0.000	0.000
55	A	257	ILE	0	-0.049	-0.016	21.664	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	258	LEU	0	-0.008	-0.016	24.368	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	259	ASP	-1	-0.796	-0.864	18.266	0.246	0.246	0.000	0.000	0.000	0.000
58	A	260	PRO	0	0.008	-0.002	18.717	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	261	PHE	0	-0.050	-0.040	14.744	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	262	GLY	0	0.081	0.029	16.892	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	263	ASN	0	-0.041	-0.023	18.060	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	264	TYR	0	-0.040	-0.010	17.021	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	265	LEU	0	0.036	0.013	14.292	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	266	VAL	0	0.008	0.005	17.301	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	267	GLN	0	-0.017	-0.023	20.979	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	268	LYS	1	0.812	0.919	16.805	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	269	LEU	0	0.048	0.014	18.676	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	270	CYS	0	-0.059	-0.035	20.383	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	271	ASP	-1	-0.871	-0.912	21.880	0.065	0.065	0.000	0.000	0.000	0.000
70	A	272	TYR	0	-0.001	-0.015	19.036	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	273	LEU	0	-0.056	-0.008	22.606	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	274	THR	0	0.047	0.026	24.840	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	275	ALA	0	0.071	0.030	27.921	0.004	0.004	0.000	0.000	0.000	0.000
74	A	276	GLU	-1	-0.936	-0.949	30.358	0.053	0.053	0.000	0.000	0.000	0.000
75	A	277	GLN	0	0.025	0.004	23.806	0.001	0.001	0.000	0.000	0.000	0.000
76	A	278	LYS	1	0.855	0.923	27.485	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	279	THR	0	-0.016	-0.023	28.800	0.000	0.000	0.000	0.000	0.000	0.000
78	A	280	LEU	0	0.027	0.021	28.779	0.000	0.000	0.000	0.000	0.000	0.000
79	A	281	LEU	0	-0.015	0.006	25.256	0.003	0.003	0.000	0.000	0.000	0.000
80	A	282	ILE	0	0.002	-0.002	28.418	0.001	0.001	0.000	0.000	0.000	0.000
81	A	283	GLN	0	-0.042	-0.038	31.600	0.000	0.000	0.000	0.000	0.000	0.000
82	A	284	THR	0	-0.055	-0.024	28.517	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	285	ILE	0	-0.013	-0.009	28.415	0.002	0.002	0.000	0.000	0.000	0.000
84	A	286	TYR	0	0.002	0.007	31.826	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	287	PRO	0	0.011	0.007	34.912	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	288	ASN	0	-0.002	-0.008	32.577	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	289	VAL	0	0.028	0.018	33.747	0.003	0.003	0.000	0.000	0.000	0.000
88	A	290	PHE	0	0.043	0.037	34.753	0.000	0.000	0.000	0.000	0.000	0.000
89	A	291	GLN	0	0.047	0.017	30.617	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	292	ILE	0	-0.018	-0.001	29.061	0.004	0.004	0.000	0.000	0.000	0.000
91	A	293	SER	0	-0.008	-0.028	30.868	0.001	0.001	0.000	0.000	0.000	0.000
92	A	294	ILE	0	-0.007	-0.001	33.249	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	295	ASN	0	0.025	0.034	27.326	0.004	0.004	0.000	0.000	0.000	0.000
94	A	296	GLN	0	0.001	0.002	25.578	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	297	TYR	0	-0.007	-0.008	22.441	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	298	GLY	0	0.057	0.022	25.397	0.001	0.001	0.000	0.000	0.000	0.000
97	A	299	THR	0	-0.021	-0.026	27.614	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	300	ARG	1	0.870	0.945	24.801	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	301	SER	0	0.018	-0.005	24.370	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	302	LEU	0	0.014	0.014	25.887	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	303	GLN	0	-0.037	-0.027	29.581	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	304	LYS	1	0.819	0.902	23.621	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	305	ILE	0	0.045	0.023	26.789	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	306	ILE	0	-0.006	-0.003	29.121	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	307	ASP	-1	-0.809	-0.904	29.998	0.047	0.047	0.000	0.000	0.000	0.000
106	A	308	THR	0	-0.065	-0.040	27.098	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	309	VAL	0	-0.004	0.014	30.374	0.000	0.000	0.000	0.000	0.000	0.000
108	A	310	ASP	-1	-0.813	-0.891	31.255	0.050	0.050	0.000	0.000	0.000	0.000
109	A	311	ASN	0	-0.041	-0.033	34.044	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	312	GLU	-1	-0.754	-0.887	37.508	0.035	0.035	0.000	0.000	0.000	0.000
111	A	313	VAL	0	0.003	0.012	38.176	0.001	0.001	0.000	0.000	0.000	0.000
112	A	314	GLN	0	-0.039	-0.032	32.047	0.002	0.002	0.000	0.000	0.000	0.000
113	A	315	ILE	0	0.004	0.013	36.182	0.002	0.002	0.000	0.000	0.000	0.000
114	A	316	ASP	-1	-0.797	-0.898	38.424	0.037	0.037	0.000	0.000	0.000	0.000
115	A	317	LEU	0	-0.047	-0.011	35.551	0.000	0.000	0.000	0.000	0.000	0.000
116	A	318	ILE	0	0.014	0.005	33.579	0.002	0.002	0.000	0.000	0.000	0.000
117	A	319	ILE	0	-0.045	-0.022	37.459	0.000	0.000	0.000	0.000	0.000	0.000
118	A	320	LYS	1	0.821	0.896	40.804	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	321	GLY	0	0.009	0.034	38.407	0.000	0.000	0.000	0.000	0.000	0.000
120	A	322	PHE	0	-0.019	-0.025	36.141	0.001	0.001	0.000	0.000	0.000	0.000
121	A	323	SER	0	-0.018	-0.010	41.071	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	324	GLN	0	0.012	-0.021	43.917	0.001	0.001	0.000	0.000	0.000	0.000
123	A	325	GLU	-1	-0.855	-0.896	44.094	0.043	0.043	0.000	0.000	0.000	0.000
124	A	326	PHE	0	-0.042	-0.025	39.973	0.002	0.002	0.000	0.000	0.000	0.000
125	A	327	THR	0	-0.066	-0.028	40.417	0.003	0.003	0.000	0.000	0.000	0.000
126	A	328	SER	0	0.038	0.019	42.567	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	329	ILE	0	0.058	0.016	45.223	0.001	0.001	0.000	0.000	0.000	0.000
128	A	330	GLU	-1	-0.911	-0.947	46.070	0.038	0.038	0.000	0.000	0.000	0.000
129	A	331	GLN	0	0.028	0.030	40.347	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	332	VAL	0	0.028	0.009	42.126	0.002	0.002	0.000	0.000	0.000	0.000
131	A	333	VAL	0	-0.020	-0.020	43.353	0.000	0.000	0.000	0.000	0.000	0.000
132	A	334	THR	0	-0.036	-0.024	40.398	0.000	0.000	0.000	0.000	0.000	0.000
133	A	335	LEU	0	-0.044	-0.023	37.221	0.001	0.001	0.000	0.000	0.000	0.000
134	A	336	ILE	0	-0.046	-0.017	39.722	0.000	0.000	0.000	0.000	0.000	0.000
135	A	337	ASN	0	0.033	-0.011	42.298	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	338	ASP	-1	-0.753	-0.864	35.770	0.058	0.058	0.000	0.000	0.000	0.000
137	A	339	LEU	0	-0.052	-0.012	34.171	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	340	ASN	0	-0.043	-0.025	31.493	0.001	0.001	0.000	0.000	0.000	0.000
139	A	341	GLY	0	0.068	0.027	33.653	0.001	0.001	0.000	0.000	0.000	0.000
140	A	342	ASN	0	-0.033	-0.022	36.079	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	343	HIS	0	-0.036	0.000	33.575	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	344	VAL	0	0.036	0.027	32.849	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	345	ILE	0	0.030	0.025	35.333	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	346	GLN	0	-0.012	-0.019	38.079	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	347	LYS	1	0.802	0.896	31.872	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	348	CYS	0	-0.029	-0.017	36.570	0.000	0.000	0.000	0.000	0.000	0.000
147	A	349	ILE	0	-0.045	-0.020	38.802	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	350	PHE	0	-0.033	-0.022	38.894	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	351	LYS	1	0.838	0.939	33.938	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	352	PHE	0	0.005	-0.004	36.760	0.000	0.000	0.000	0.000	0.000	0.000
151	A	353	SER	0	0.052	0.036	41.414	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	354	PRO	0	0.074	0.020	45.103	0.001	0.001	0.000	0.000	0.000	0.000
153	A	355	SER	0	-0.061	-0.027	47.604	0.001	0.001	0.000	0.000	0.000	0.000
154	A	356	LYS	1	0.812	0.879	43.058	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	357	PHE	0	0.005	0.005	43.533	0.001	0.001	0.000	0.000	0.000	0.000
156	A	358	GLY	0	0.011	0.019	46.317	0.000	0.000	0.000	0.000	0.000	0.000
157	A	359	PHE	0	0.086	0.031	41.269	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	360	ILE	0	0.008	0.010	42.980	0.000	0.000	0.000	0.000	0.000	0.000
159	A	361	ILE	0	-0.035	-0.029	46.575	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	362	ASP	-1	-0.835	-0.926	50.258	0.027	0.027	0.000	0.000	0.000	0.000
161	A	363	ALA	0	-0.001	0.001	47.610	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	364	ILE	0	-0.010	-0.005	48.112	0.000	0.000	0.000	0.000	0.000	0.000
163	A	365	VAL	0	-0.061	-0.041	51.157	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	366	GLU	-1	-0.784	-0.872	52.727	0.026	0.026	0.000	0.000	0.000	0.000
165	A	367	GLN	0	-0.092	-0.067	54.807	0.000	0.000	0.000	0.000	0.000	0.000
166	A	368	ASN	0	0.010	0.006	55.258	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	369	ASN	0	-0.004	-0.004	50.893	0.000	0.000	0.000	0.000	0.000	0.000
168	A	370	ILE	0	0.027	0.020	51.569	0.001	0.001	0.000	0.000	0.000	0.000
169	A	371	ILE	0	0.003	0.016	52.932	0.000	0.000	0.000	0.000	0.000	0.000
170	A	372	THR	0	0.023	0.022	48.507	0.000	0.000	0.000	0.000	0.000	0.000
171	A	373	ILE	0	0.021	0.037	47.111	0.001	0.001	0.000	0.000	0.000	0.000
172	A	374	SER	0	-0.021	-0.032	48.466	0.000	0.000	0.000	0.000	0.000	0.000
173	A	375	THR	0	-0.057	-0.044	50.941	0.000	0.000	0.000	0.000	0.000	0.000
174	A	376	HIS	0	0.025	0.035	42.362	0.000	0.000	0.000	0.000	0.000	0.000
175	A	377	LYS	1	0.876	0.934	40.132	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	378	HIS	0	-0.031	-0.017	38.965	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	379	GLY	0	0.113	0.055	42.735	0.000	0.000	0.000	0.000	0.000	0.000
178	A	380	CYS	0	-0.021	-0.002	45.287	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	381	CYS	0	-0.039	-0.017	42.970	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	382	VAL	0	0.000	-0.002	41.243	0.000	0.000	0.000	0.000	0.000	0.000
181	A	383	LEU	0	0.008	0.007	43.835	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	384	GLN	0	-0.012	-0.016	47.085	0.000	0.000	0.000	0.000	0.000	0.000
183	A	385	LYS	1	0.850	0.933	40.977	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	386	LEU	0	0.023	0.029	45.124	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	387	LEU	0	0.002	-0.024	46.805	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	388	SER	0	-0.083	-0.045	46.493	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	389	VAL	0	-0.011	-0.003	44.913	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	390	CYS	0	-0.074	-0.008	48.330	0.000	0.000	0.000	0.000	0.000	0.000
189	A	391	THR	0	0.043	0.011	49.926	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	392	LEU	0	0.063	0.027	53.186	0.000	0.000	0.000	0.000	0.000	0.000
191	A	393	GLN	0	0.018	0.009	56.571	0.000	0.000	0.000	0.000	0.000	0.000
192	A	394	GLN	0	0.000	-0.005	50.019	0.000	0.000	0.000	0.000	0.000	0.000
193	A	395	ILE	0	0.048	0.020	53.434	0.000	0.000	0.000	0.000	0.000	0.000
194	A	396	PHE	0	-0.012	-0.009	55.320	0.000	0.000	0.000	0.000	0.000	0.000
195	A	397	LYS	1	0.869	0.937	53.984	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	398	ILE	0	0.040	0.013	51.253	0.000	0.000	0.000	0.000	0.000	0.000
197	A	399	SER	0	-0.004	0.003	55.596	0.000	0.000	0.000	0.000	0.000	0.000
198	A	400	VAL	0	0.029	0.013	58.389	0.000	0.000	0.000	0.000	0.000	0.000
199	A	401	LYS	1	0.811	0.933	56.167	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	402	ILE	0	0.012	-0.005	54.619	0.000	0.000	0.000	0.000	0.000	0.000
201	A	403	VAL	0	0.024	0.007	58.522	0.000	0.000	0.000	0.000	0.000	0.000
202	A	404	GLN	0	0.023	0.020	61.059	0.000	0.000	0.000	0.000	0.000	0.000
203	A	405	PHE	0	0.010	-0.010	58.803	0.000	0.000	0.000	0.000	0.000	0.000
204	A	406	LEU	0	0.030	0.033	60.400	0.000	0.000	0.000	0.000	0.000	0.000
205	A	407	PRO	0	0.034	0.002	61.047	0.000	0.000	0.000	0.000	0.000	0.000
206	A	408	GLY	0	-0.024	0.005	59.245	0.000	0.000	0.000	0.000	0.000	0.000
207	A	409	LEU	0	-0.045	-0.021	55.103	0.001	0.001	0.000	0.000	0.000	0.000
208	A	410	ILE	0	0.014	-0.004	57.318	0.000	0.000	0.000	0.000	0.000	0.000
209	A	411	ASN	0	0.044	0.005	59.395	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	412	ASP	-1	-0.704	-0.842	52.928	0.024	0.024	0.000	0.000	0.000	0.000
211	A	413	GLN	0	-0.078	-0.047	50.540	0.000	0.000	0.000	0.000	0.000	0.000
212	A	414	PHE	0	-0.045	-0.033	46.988	0.000	0.000	0.000	0.000	0.000	0.000
213	A	415	GLY	0	0.072	0.021	51.364	0.000	0.000	0.000	0.000	0.000	0.000
214	A	416	ASN	0	-0.037	-0.015	53.924	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	417	TYR	0	0.003	0.000	50.769	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	418	ILE	0	0.017	0.016	50.066	0.000	0.000	0.000	0.000	0.000	0.000
217	A	419	ILE	0	-0.007	-0.002	53.796	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	420	GLN	0	-0.055	-0.044	55.399	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	421	PHE	0	0.014	0.003	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	422	LEU	0	0.018	0.002	54.557	0.000	0.000	0.000	0.000	0.000	0.000
221	A	423	LEU	0	-0.024	-0.004	57.212	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	424	ASP	-1	-0.847	-0.898	55.654	0.015	0.015	0.000	0.000	0.000	0.000
223	A	425	ILE	0	-0.035	-0.004	54.201	0.000	0.000	0.000	0.000	0.000	0.000
224	A	426	LYS	1	0.997	0.990	57.789	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	427	GLU	-1	-0.906	-0.951	58.385	0.015	0.015	0.000	0.000	0.000	0.000
226	A	428	LEU	0	-0.015	-0.017	57.955	0.000	0.000	0.000	0.000	0.000	0.000
227	A	429	ASP	-1	-0.807	-0.901	62.220	0.013	0.013	0.000	0.000	0.000	0.000
228	A	430	PHE	0	-0.037	-0.021	63.617	0.000	0.000	0.000	0.000	0.000	0.000
229	A	431	TYR	0	0.021	0.011	61.335	0.000	0.000	0.000	0.000	0.000	0.000
230	A	432	LEU	0	-0.010	0.009	60.869	0.000	0.000	0.000	0.000	0.000	0.000
231	A	433	LEU	0	-0.003	-0.008	64.930	0.000	0.000	0.000	0.000	0.000	0.000
232	A	434	ALA	0	0.059	0.018	67.298	0.000	0.000	0.000	0.000	0.000	0.000
233	A	435	GLU	-1	-0.883	-0.936	66.260	0.014	0.014	0.000	0.000	0.000	0.000
234	A	436	LEU	0	-0.032	-0.023	62.496	0.000	0.000	0.000	0.000	0.000	0.000
235	A	437	PHE	0	0.022	0.005	66.668	0.000	0.000	0.000	0.000	0.000	0.000
236	A	438	ASN	0	-0.021	-0.017	70.224	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	439	ARG	1	0.823	0.907	64.874	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	440	LEU	0	0.001	0.002	64.757	0.000	0.000	0.000	0.000	0.000	0.000
239	A	441	SER	0	-0.031	-0.013	69.157	0.000	0.000	0.000	0.000	0.000	0.000
240	A	442	ASN	0	-0.019	-0.020	72.523	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	443	GLU	-1	-0.918	-0.952	68.129	0.014	0.014	0.000	0.000	0.000	0.000
242	A	444	LEU	0	-0.014	0.002	68.740	0.000	0.000	0.000	0.000	0.000	0.000
243	A	445	CYS	0	-0.030	-0.009	69.812	0.000	0.000	0.000	0.000	0.000	0.000
244	A	446	GLN	0	0.064	0.025	68.044	0.000	0.000	0.000	0.000	0.000	0.000
245	A	447	LEU	0	0.021	0.008	64.690	0.000	0.000	0.000	0.000	0.000	0.000
246	A	448	SER	0	0.005	-0.008	65.234	0.000	0.000	0.000	0.000	0.000	0.000
247	A	449	CYS	0	-0.082	-0.036	66.569	0.000	0.000	0.000	0.000	0.000	0.000
248	A	450	LEU	0	0.017	0.020	63.044	0.000	0.000	0.000	0.000	0.000	0.000
249	A	451	LYS	1	0.886	0.966	54.968	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	452	PHE	0	0.013	0.006	54.000	0.000	0.000	0.000	0.000	0.000	0.000
251	A	453	SER	0	0.074	0.017	58.747	0.000	0.000	0.000	0.000	0.000	0.000
252	A	454	SER	0	-0.040	-0.012	61.648	0.000	0.000	0.000	0.000	0.000	0.000
253	A	455	ASN	0	-0.056	-0.032	58.615	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	456	VAL	0	0.006	0.012	58.911	0.000	0.000	0.000	0.000	0.000	0.000
255	A	457	VAL	0	0.018	0.013	61.239	0.000	0.000	0.000	0.000	0.000	0.000
256	A	458	GLU	-1	-0.812	-0.879	62.709	0.012	0.012	0.000	0.000	0.000	0.000
257	A	459	LYS	1	0.776	0.880	56.907	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	460	PHE	0	0.008	0.009	62.235	0.000	0.000	0.000	0.000	0.000	0.000
259	A	461	ILE	0	0.018	0.008	64.912	0.000	0.000	0.000	0.000	0.000	0.000
260	A	462	LYS	1	0.835	0.906	62.002	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	463	LYS	1	0.772	0.885	61.656	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	464	LEU	0	0.007	0.015	65.187	0.000	0.000	0.000	0.000	0.000	0.000
263	A	465	PHE	0	0.011	-0.001	68.542	0.000	0.000	0.000	0.000	0.000	0.000
264	A	466	ARG	1	0.939	0.990	60.231	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	467	ILE	0	-0.017	0.004	66.121	0.000	0.000	0.000	0.000	0.000	0.000
266	A	468	ILE	0	-0.001	0.009	68.795	0.000	0.000	0.000	0.000	0.000	0.000
267	A	469	THR	0	-0.034	-0.041	70.118	0.000	0.000	0.000	0.000	0.000	0.000
268	A	470	GLY	0	-0.002	0.004	69.070	0.000	0.000	0.000	0.000	0.000	0.000
269	A	471	PHE	0	0.026	0.001	69.980	0.000	0.000	0.000	0.000	0.000	0.000
270	A	472	ILE	0	-0.015	-0.004	72.789	0.000	0.000	0.000	0.000	0.000	0.000
271	A	473	VAL	0	-0.018	-0.015	70.541	0.000	0.000	0.000	0.000	0.000	0.000
272	A	474	ASN	0	-0.086	-0.032	70.973	0.000	0.000	0.000	0.000	0.000	0.000
273	A	475	ASN	0	-0.025	-0.001	73.735	0.000	0.000	0.000	0.000	0.000	0.000
274	A	485	VAL	0	-0.030	-0.025	66.469	0.000	0.000	0.000	0.000	0.000	0.000
275	A	486	ALA	0	-0.009	0.002	67.314	0.000	0.000	0.000	0.000	0.000	0.000
276	A	487	SER	0	0.046	0.019	68.209	0.000	0.000	0.000	0.000	0.000	0.000
277	A	488	ASP	-1	-0.847	-0.940	70.561	0.009	0.009	0.000	0.000	0.000	0.000
278	A	489	ASP	-1	-0.857	-0.919	73.051	0.010	0.010	0.000	0.000	0.000	0.000
279	A	490	VAL	0	-0.007	0.007	67.634	0.000	0.000	0.000	0.000	0.000	0.000
280	A	491	ILE	0	0.003	0.017	70.847	0.000	0.000	0.000	0.000	0.000	0.000
281	A	492	ASN	0	-0.033	-0.027	73.111	0.000	0.000	0.000	0.000	0.000	0.000
282	A	493	ALA	0	0.010	0.015	71.919	0.000	0.000	0.000	0.000	0.000	0.000
283	A	494	SER	0	-0.008	-0.036	70.375	0.000	0.000	0.000	0.000	0.000	0.000
284	A	495	MET	0	-0.015	-0.005	72.398	0.000	0.000	0.000	0.000	0.000	0.000
285	A	496	ASN	0	0.005	-0.005	75.893	0.000	0.000	0.000	0.000	0.000	0.000
286	A	497	ILE	0	0.005	0.024	70.806	0.000	0.000	0.000	0.000	0.000	0.000
287	A	498	LEU	0	-0.011	0.012	72.229	0.000	0.000	0.000	0.000	0.000	0.000
288	A	499	LEU	0	-0.007	-0.011	74.389	0.000	0.000	0.000	0.000	0.000	0.000
289	A	500	THR	0	0.022	-0.002	76.367	0.000	0.000	0.000	0.000	0.000	0.000
290	A	501	THR	0	-0.045	-0.034	71.732	0.000	0.000	0.000	0.000	0.000	0.000
291	A	502	ILE	0	-0.002	0.000	74.904	0.000	0.000	0.000	0.000	0.000	0.000
292	A	503	ASP	-1	-0.793	-0.850	77.219	0.008	0.008	0.000	0.000	0.000	0.000
293	A	504	ILE	0	-0.010	-0.005	74.589	0.000	0.000	0.000	0.000	0.000	0.000
294	A	505	PHE	0	0.011	-0.020	70.011	0.000	0.000	0.000	0.000	0.000	0.000
295	A	506	THR	0	-0.039	-0.034	76.219	0.000	0.000	0.000	0.000	0.000	0.000
296	A	507	VAL	0	-0.023	-0.006	79.914	0.000	0.000	0.000	0.000	0.000	0.000
297	A	508	ASN	0	-0.010	-0.012	75.686	0.000	0.000	0.000	0.000	0.000	0.000
298	A	509	LEU	0	0.033	0.039	76.463	0.000	0.000	0.000	0.000	0.000	0.000
299	A	510	ASN	0	0.022	-0.003	76.764	0.000	0.000	0.000	0.000	0.000	0.000
300	A	511	VAL	0	0.007	0.011	73.180	0.000	0.000	0.000	0.000	0.000	0.000
301	A	512	LEU	0	0.042	0.016	71.290	0.000	0.000	0.000	0.000	0.000	0.000
302	A	513	ILE	0	-0.048	-0.023	71.886	0.000	0.000	0.000	0.000	0.000	0.000
303	A	514	ARG	1	0.789	0.875	73.399	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	515	ASP	-1	-0.696	-0.827	67.556	0.012	0.012	0.000	0.000	0.000	0.000
305	A	516	ASN	0	-0.056	-0.027	64.746	0.000	0.000	0.000	0.000	0.000	0.000
306	A	517	PHE	0	-0.022	-0.017	60.619	0.000	0.000	0.000	0.000	0.000	0.000
307	A	518	GLY	0	0.073	0.033	65.287	0.000	0.000	0.000	0.000	0.000	0.000
308	A	519	ASN	0	-0.076	-0.043	66.653	0.000	0.000	0.000	0.000	0.000	0.000
309	A	520	TYR	0	-0.046	-0.017	62.921	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	521	ALA	0	0.074	0.032	66.501	0.000	0.000	0.000	0.000	0.000	0.000
311	A	522	LEU	0	0.015	0.015	67.591	0.000	0.000	0.000	0.000	0.000	0.000
312	A	523	GLN	0	-0.027	-0.030	68.268	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	524	THR	0	-0.035	-0.049	65.287	0.000	0.000	0.000	0.000	0.000	0.000
314	A	525	LEU	0	0.005	0.011	68.325	0.000	0.000	0.000	0.000	0.000	0.000
315	A	526	LEU	0	0.038	0.018	71.560	0.000	0.000	0.000	0.000	0.000	0.000
316	A	527	ASP	-1	-0.854	-0.904	69.329	0.008	0.008	0.000	0.000	0.000	0.000
317	A	528	VAL	0	0.058	0.033	71.479	0.000	0.000	0.000	0.000	0.000	0.000
318	A	529	LYS	1	0.810	0.880	67.934	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	530	ASN	0	-0.069	-0.035	67.363	0.000	0.000	0.000	0.000	0.000	0.000
320	A	531	TYR	0	-0.006	-0.025	69.741	0.000	0.000	0.000	0.000	0.000	0.000
321	A	532	SER	0	0.046	0.032	73.225	0.000	0.000	0.000	0.000	0.000	0.000
322	A	533	PRO	0	0.004	-0.003	72.705	0.000	0.000	0.000	0.000	0.000	0.000
323	A	534	LEU	0	-0.029	-0.011	74.049	0.000	0.000	0.000	0.000	0.000	0.000
324	A	535	LEU	0	-0.074	-0.014	77.637	0.000	0.000	0.000	0.000	0.000	0.000
325	A	553	ASN	0	0.022	-0.003	81.915	0.000	0.000	0.000	0.000	0.000	0.000
326	A	554	TYR	0	0.067	0.020	79.231	0.000	0.000	0.000	0.000	0.000	0.000
327	A	555	GLY	0	0.012	0.020	81.063	0.000	0.000	0.000	0.000	0.000	0.000
328	A	556	ASN	0	-0.057	-0.044	84.461	0.000	0.000	0.000	0.000	0.000	0.000
329	A	557	PHE	0	0.069	0.036	76.328	0.000	0.000	0.000	0.000	0.000	0.000
330	A	558	CYS	0	0.007	0.002	80.075	0.000	0.000	0.000	0.000	0.000	0.000
331	A	559	ASN	0	-0.020	0.008	81.637	0.000	0.000	0.000	0.000	0.000	0.000
332	A	560	ASP	-1	-0.821	-0.904	82.905	0.007	0.007	0.000	0.000	0.000	0.000
333	A	561	PHE	0	0.007	-0.011	75.706	0.000	0.000	0.000	0.000	0.000	0.000
334	A	562	SER	0	-0.004	-0.017	80.637	0.000	0.000	0.000	0.000	0.000	0.000
335	A	563	LEU	0	-0.019	0.004	82.304	0.000	0.000	0.000	0.000	0.000	0.000
336	A	564	LYS	1	0.831	0.891	80.873	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	565	ILE	0	-0.013	-0.007	75.835	0.000	0.000	0.000	0.000	0.000	0.000
338	A	566	GLY	0	0.040	0.025	79.840	0.000	0.000	0.000	0.000	0.000	0.000
339	A	567	ASN	0	-0.014	-0.012	82.752	0.000	0.000	0.000	0.000	0.000	0.000
340	A	568	LEU	0	0.011	0.015	76.076	0.000	0.000	0.000	0.000	0.000	0.000
341	A	569	ILE	0	-0.002	0.016	76.990	0.000	0.000	0.000	0.000	0.000	0.000
342	A	570	VAL	0	-0.040	-0.026	80.422	0.000	0.000	0.000	0.000	0.000	0.000
343	A	571	LEU	0	0.071	0.044	82.225	0.000	0.000	0.000	0.000	0.000	0.000
344	A	572	THR	0	-0.046	-0.047	76.790	0.000	0.000	0.000	0.000	0.000	0.000
345	A	573	LYS	1	0.861	0.923	79.898	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	574	GLU	-1	-0.909	-0.952	81.922	0.006	0.006	0.000	0.000	0.000	0.000
347	A	575	LEU	0	0.020	0.018	79.727	0.000	0.000	0.000	0.000	0.000	0.000
348	A	576	LEU	0	-0.031	0.008	77.279	0.000	0.000	0.000	0.000	0.000	0.000
349	A	577	PRO	0	-0.012	-0.011	79.052	0.000	0.000	0.000	0.000	0.000	0.000
350	A	578	SER	0	-0.032	-0.021	80.114	0.000	0.000	0.000	0.000	0.000	0.000
351	A	579	ILE	0	0.034	0.031	74.374	0.000	0.000	0.000	0.000	0.000	0.000
352	A	580	LYS	1	0.960	0.987	75.406	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	581	THR	0	-0.003	-0.003	74.430	0.000	0.000	0.000	0.000	0.000	0.000
354	A	582	THR	0	-0.016	0.003	71.057	0.000	0.000	0.000	0.000	0.000	0.000
355	A	583	SER	0	0.012	-0.005	66.467	0.000	0.000	0.000	0.000	0.000	0.000
356	A	584	TYR	0	-0.011	-0.043	67.852	0.000	0.000	0.000	0.000	0.000	0.000
357	A	585	ALA	0	0.073	0.048	69.623	0.000	0.000	0.000	0.000	0.000	0.000
358	A	586	LYS	1	0.930	0.957	68.071	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	587	LYS	1	0.911	0.966	64.709	-0.010	-0.010	0.000	0.000	0.000	0.000
360	A	588	ILE	0	0.044	0.039	70.756	0.000	0.000	0.000	0.000	0.000	0.000
361	A	589	LYS	1	0.971	0.983	73.462	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	590	LEU	0	-0.006	-0.008	70.552	0.000	0.000	0.000	0.000	0.000	0.000
363	A	591	LYS	1	0.830	0.925	68.708	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	592	VAL	0	0.026	0.008	74.559	0.000	0.000	0.000	0.000	0.000	0.000
365	A	593	LYS	1	0.733	0.861	77.134	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	594	ALA	0	0.039	0.003	74.662	0.000	0.000	0.000	0.000	0.000	0.000
367	A	595	TYR	0	0.047	0.020	76.666	0.000	0.000	0.000	0.000	0.000	0.000
368	A	596	ALA	0	-0.014	0.004	78.562	0.000	0.000	0.000	0.000	0.000	0.000
369	A	597	GLU	-1	-0.848	-0.912	78.357	0.005	0.005	0.000	0.000	0.000	0.000
370	A	598	ALA	0	-0.032	0.002	77.482	0.000	0.000	0.000	0.000	0.000	0.000
371	A	599	THR	0	-0.051	-0.024	79.570	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:203:VAL)