FMO DATABASE

FMODB ID: ZN2VN

Calculation Name: 1ERJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ERJ

Chain ID: A

ChEMBL ID:

UniProt ID: P16649

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5882435.54206
FMO2-HF: Nuclear repulsion	5744071.481489
FMO2-HF: Total energy	-138364.060571
FMO2-MP2: Total energy	-138770.032616

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:283:HIS)

Summations of interaction energy for fragment #1(A:283:HIS)

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.
-12.166	-6.984	5.98	-2.996	-8.165	-0.002

Interaction energy analysis for fragmet #1(A:283:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.015

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	285	LEU	0	0.028	0.020	3.794	-2.228	-0.385	-0.020	-0.822	-1.000	0.003
4	A	286	VAL	0	-0.032	-0.017	6.548	0.449	0.449	0.000	0.000	0.000	0.000
5	A	287	PRO	0	0.021	0.022	10.178	-0.216	-0.216	0.000	0.000	0.000	0.000
6	A	288	TYR	0	0.051	0.016	12.073	0.029	0.029	0.000	0.000	0.000	0.000
7	A	289	ASN	0	0.012	0.000	15.001	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	290	GLN	0	-0.047	-0.035	14.244	0.053	0.053	0.000	0.000	0.000	0.000
9	A	291	ARG	1	0.835	0.905	15.231	-0.062	-0.062	0.000	0.000	0.000	0.000
10	A	292	ALA	0	0.066	0.040	16.580	0.030	0.030	0.000	0.000	0.000	0.000
11	A	293	ASN	0	-0.043	-0.014	17.020	0.040	0.040	0.000	0.000	0.000	0.000
12	A	294	HIS	0	0.114	0.068	17.665	0.019	0.019	0.000	0.000	0.000	0.000
13	A	295	SER	0	-0.003	0.007	18.266	0.006	0.006	0.000	0.000	0.000	0.000
14	A	296	LYS	1	0.791	0.918	12.467	-0.517	-0.517	0.000	0.000	0.000	0.000
15	A	297	PRO	0	0.021	0.001	10.042	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	298	ILE	0	-0.032	-0.009	11.218	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	299	PRO	0	0.031	0.016	6.455	0.367	0.367	0.000	0.000	0.000	0.000
18	A	300	PRO	0	0.065	0.009	4.898	-0.289	-0.289	0.000	0.000	0.000	0.000
19	A	301	PHE	0	-0.003	0.002	5.401	-0.491	-0.491	0.000	0.000	0.000	0.000
20	A	302	LEU	0	0.015	0.013	7.360	-0.718	-0.718	0.000	0.000	0.000	0.000
21	A	303	LEU	0	-0.009	-0.002	9.890	-0.354	-0.354	0.000	0.000	0.000	0.000
22	A	304	ASP	-1	-0.858	-0.925	11.426	0.503	0.503	0.000	0.000	0.000	0.000
23	A	305	LEU	0	-0.050	-0.023	12.154	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	306	ASP	-1	-0.777	-0.859	14.234	0.068	0.068	0.000	0.000	0.000	0.000
25	A	307	SER	0	-0.036	-0.012	13.123	0.010	0.010	0.000	0.000	0.000	0.000
26	A	308	GLN	0	-0.121	-0.071	14.362	-0.159	-0.159	0.000	0.000	0.000	0.000
27	A	309	SER	0	0.015	-0.010	11.489	0.029	0.029	0.000	0.000	0.000	0.000
28	A	310	VAL	0	-0.026	-0.002	8.332	-0.135	-0.135	0.000	0.000	0.000	0.000
29	A	311	PRO	0	0.043	0.003	6.589	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	312	ASP	-1	-0.863	-0.928	9.721	-0.636	-0.636	0.000	0.000	0.000	0.000
31	A	313	ALA	0	-0.030	-0.007	8.658	0.071	0.071	0.000	0.000	0.000	0.000
32	A	314	LEU	0	-0.043	-0.025	4.606	-0.273	-0.159	-0.001	-0.004	-0.109	0.000
33	A	315	LYS	1	0.868	0.941	9.116	0.884	0.884	0.000	0.000	0.000	0.000
34	A	316	LYS	1	0.806	0.908	12.729	0.264	0.264	0.000	0.000	0.000	0.000
35	A	317	GLN	0	0.010	-0.001	16.303	0.105	0.105	0.000	0.000	0.000	0.000
36	A	318	THR	0	0.004	0.010	18.871	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	319	ASN	0	-0.002	-0.012	22.628	0.005	0.005	0.000	0.000	0.000	0.000
38	A	320	ASP	-1	-0.840	-0.915	25.241	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	321	TYR	0	-0.014	0.005	20.595	0.018	0.018	0.000	0.000	0.000	0.000
40	A	322	TYR	0	-0.041	-0.035	15.484	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	323	ILE	0	-0.040	-0.016	14.089	0.057	0.057	0.000	0.000	0.000	0.000
42	A	324	LEU	0	0.027	0.025	11.046	-0.107	-0.107	0.000	0.000	0.000	0.000
43	A	325	TYR	0	-0.020	-0.046	9.769	0.063	0.063	0.000	0.000	0.000	0.000
44	A	326	ASN	0	0.012	0.001	4.486	0.362	0.474	-0.001	-0.005	-0.105	0.000
45	A	327	PRO	0	-0.016	-0.014	2.656	-3.604	-1.189	1.857	-1.036	-3.236	0.006
46	A	328	ALA	0	-0.024	-0.009	2.176	-6.205	-4.740	4.032	-2.019	-3.478	-0.011
47	A	329	LEU	0	-0.027	-0.011	3.084	0.707	-0.060	0.113	0.890	-0.237	0.000
48	A	330	PRO	0	-0.001	-0.006	6.814	-0.200	-0.200	0.000	0.000	0.000	0.000
49	A	331	ARG	1	0.893	0.951	9.505	1.085	1.085	0.000	0.000	0.000	0.000
50	A	332	GLU	-1	-0.781	-0.899	11.229	-0.503	-0.503	0.000	0.000	0.000	0.000
51	A	333	ILE	0	-0.032	-0.014	14.619	0.030	0.030	0.000	0.000	0.000	0.000
52	A	334	ASP	-1	-0.836	-0.887	16.381	-0.449	-0.449	0.000	0.000	0.000	0.000
53	A	335	VAL	0	0.035	0.010	18.102	0.041	0.041	0.000	0.000	0.000	0.000
54	A	336	GLU	-1	-0.784	-0.863	20.693	-0.279	-0.279	0.000	0.000	0.000	0.000
55	A	337	LEU	0	0.000	0.006	23.978	0.020	0.020	0.000	0.000	0.000	0.000
56	A	338	HIS	0	-0.072	-0.028	26.552	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	339	LYS	1	0.905	0.940	29.816	0.087	0.087	0.000	0.000	0.000	0.000
58	A	340	SER	0	0.028	0.015	30.925	0.010	0.010	0.000	0.000	0.000	0.000
59	A	341	LEU	0	-0.033	-0.015	32.241	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	342	ASP	-1	-0.810	-0.893	34.855	0.003	0.003	0.000	0.000	0.000	0.000
61	A	343	HIS	0	0.013	0.020	35.722	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	344	THR	0	-0.010	-0.006	38.147	0.002	0.002	0.000	0.000	0.000	0.000
63	A	345	SER	0	0.034	0.016	38.653	0.005	0.005	0.000	0.000	0.000	0.000
64	A	346	VAL	0	0.034	0.009	33.432	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	347	VAL	0	-0.044	-0.013	32.814	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	348	CYS	0	-0.029	-0.013	32.720	0.010	0.010	0.000	0.000	0.000	0.000
67	A	349	CYS	0	-0.035	0.009	32.825	0.004	0.004	0.000	0.000	0.000	0.000
68	A	350	VAL	0	0.012	0.000	29.998	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	351	LYS	1	0.908	0.939	32.400	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	352	PHE	0	-0.003	0.004	29.442	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	353	SER	0	-0.010	-0.023	34.650	0.006	0.006	0.000	0.000	0.000	0.000
72	A	354	ASN	0	0.000	-0.013	36.197	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	355	ASP	-1	-0.774	-0.863	36.519	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	356	GLY	0	-0.028	0.000	34.734	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	357	GLU	-1	-0.902	-0.953	35.247	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	358	TYR	0	-0.034	-0.020	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	359	LEU	0	-0.020	-0.005	32.570	0.003	0.003	0.000	0.000	0.000	0.000
78	A	360	ALA	0	0.007	0.012	36.248	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	361	THR	0	-0.034	-0.044	35.032	0.005	0.005	0.000	0.000	0.000	0.000
80	A	362	GLY	0	0.071	0.038	36.649	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	363	CYS	0	-0.034	-0.019	37.056	0.003	0.003	0.000	0.000	0.000	0.000
82	A	364	ASN	0	0.013	-0.015	39.106	0.000	0.000	0.000	0.000	0.000	0.000
83	A	365	LYS	1	0.879	0.950	42.047	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	366	THR	0	-0.027	-0.023	42.879	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	367	THR	0	0.013	0.007	41.123	0.005	0.005	0.000	0.000	0.000	0.000
86	A	368	GLN	0	-0.069	-0.037	39.302	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	369	VAL	0	0.049	0.036	39.993	0.002	0.002	0.000	0.000	0.000	0.000
88	A	370	TYR	0	-0.027	-0.038	37.440	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	371	ARG	1	0.901	0.956	38.760	0.068	0.068	0.000	0.000	0.000	0.000
90	A	372	VAL	0	0.009	0.007	33.217	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	373	SER	0	0.020	-0.006	35.032	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	374	ASP	-1	-0.815	-0.898	36.158	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	375	GLY	0	-0.011	-0.003	36.650	0.001	0.001	0.000	0.000	0.000	0.000
94	A	376	SER	0	-0.041	-0.023	37.259	0.008	0.008	0.000	0.000	0.000	0.000
95	A	377	LEU	0	-0.035	-0.020	41.015	0.002	0.002	0.000	0.000	0.000	0.000
96	A	378	VAL	0	0.026	0.023	42.406	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	379	ALA	0	-0.013	-0.012	44.112	0.001	0.001	0.000	0.000	0.000	0.000
98	A	380	ARG	1	0.916	0.957	41.248	0.001	0.001	0.000	0.000	0.000	0.000
99	A	381	LEU	0	-0.036	-0.009	45.435	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	382	SER	0	0.045	0.001	46.487	0.005	0.005	0.000	0.000	0.000	0.000
101	A	383	ASP	-1	-0.861	-0.893	49.006	0.022	0.022	0.000	0.000	0.000	0.000
102	A	441	SER	0	0.015	0.011	51.377	0.001	0.001	0.000	0.000	0.000	0.000
103	A	442	SER	0	-0.049	-0.065	48.618	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	443	ASP	-1	-0.873	-0.903	44.604	0.056	0.056	0.000	0.000	0.000	0.000
105	A	444	LEU	0	0.011	0.015	45.486	0.001	0.001	0.000	0.000	0.000	0.000
106	A	445	TYR	0	-0.015	-0.003	38.756	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	446	ILE	0	-0.036	-0.005	40.714	0.001	0.001	0.000	0.000	0.000	0.000
108	A	447	ARG	1	0.836	0.895	36.381	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	448	SER	0	0.041	0.006	36.189	0.002	0.002	0.000	0.000	0.000	0.000
110	A	449	VAL	0	0.026	0.010	36.953	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	450	CYS	0	-0.068	-0.012	37.523	0.000	0.000	0.000	0.000	0.000	0.000
112	A	451	PHE	0	0.035	0.030	37.810	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	452	SER	0	-0.001	-0.007	40.705	0.003	0.003	0.000	0.000	0.000	0.000
114	A	453	PRO	0	0.012	-0.011	41.285	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	454	ASP	-1	-0.847	-0.912	42.254	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	455	GLY	0	-0.010	0.005	42.862	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	456	LYS	1	0.882	0.961	43.639	0.013	0.013	0.000	0.000	0.000	0.000
118	A	457	PHE	0	-0.025	-0.036	46.054	0.001	0.001	0.000	0.000	0.000	0.000
119	A	458	LEU	0	-0.015	-0.005	40.520	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	459	ALA	0	-0.003	0.017	42.872	0.001	0.001	0.000	0.000	0.000	0.000
121	A	460	THR	0	-0.042	-0.033	42.113	0.001	0.001	0.000	0.000	0.000	0.000
122	A	461	GLY	0	0.069	0.034	41.880	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	462	ALA	0	-0.018	-0.011	41.933	0.003	0.003	0.000	0.000	0.000	0.000
124	A	463	GLU	-1	-0.741	-0.875	41.271	0.077	0.077	0.000	0.000	0.000	0.000
125	A	464	ASP	-1	-0.825	-0.886	44.834	0.044	0.044	0.000	0.000	0.000	0.000
126	A	465	ARG	1	0.855	0.926	46.790	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	466	LEU	0	-0.016	0.013	47.846	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	467	ILE	0	0.024	0.007	45.052	0.001	0.001	0.000	0.000	0.000	0.000
129	A	468	ARG	1	0.732	0.845	46.760	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	469	ILE	0	0.036	0.014	46.741	0.000	0.000	0.000	0.000	0.000	0.000
131	A	470	TRP	0	-0.005	-0.017	46.428	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	471	ASP	-1	-0.778	-0.867	48.090	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	472	ILE	0	0.016	-0.013	43.964	0.000	0.000	0.000	0.000	0.000	0.000
134	A	473	GLU	-1	-0.941	-0.959	48.226	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	474	ASN	0	-0.112	-0.080	50.749	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	475	ARG	1	0.861	0.937	48.528	0.019	0.019	0.000	0.000	0.000	0.000
137	A	476	LYS	1	0.911	0.960	51.606	0.004	0.004	0.000	0.000	0.000	0.000
138	A	477	ILE	0	0.018	0.012	50.819	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	478	VAL	0	-0.056	-0.035	51.737	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	479	MET	0	-0.002	0.010	51.902	0.001	0.001	0.000	0.000	0.000	0.000
141	A	480	ILE	0	0.008	0.002	51.519	0.001	0.001	0.000	0.000	0.000	0.000
142	A	481	LEU	0	-0.017	-0.001	47.930	0.000	0.000	0.000	0.000	0.000	0.000
143	A	482	GLN	0	0.003	-0.013	50.288	0.002	0.002	0.000	0.000	0.000	0.000
144	A	483	GLY	0	0.039	0.007	51.540	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	484	HIS	0	-0.035	0.001	44.665	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	485	GLU	-1	-0.949	-0.986	48.095	0.063	0.063	0.000	0.000	0.000	0.000
147	A	486	GLN	0	-0.053	-0.035	43.556	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	487	ASP	-1	-0.790	-0.875	41.449	0.084	0.084	0.000	0.000	0.000	0.000
149	A	488	ILE	0	-0.040	0.009	41.400	0.004	0.004	0.000	0.000	0.000	0.000
150	A	489	TYR	0	-0.097	-0.082	36.536	0.001	0.001	0.000	0.000	0.000	0.000
151	A	490	SER	0	-0.053	-0.013	35.244	0.000	0.000	0.000	0.000	0.000	0.000
152	A	491	LEU	0	0.000	-0.002	37.652	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	492	ASP	-1	-0.824	-0.928	36.437	0.032	0.032	0.000	0.000	0.000	0.000
154	A	493	TYR	0	0.009	0.000	38.945	0.000	0.000	0.000	0.000	0.000	0.000
155	A	494	PHE	0	0.060	0.038	40.119	0.001	0.001	0.000	0.000	0.000	0.000
156	A	495	PRO	0	0.010	-0.007	39.489	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	496	SER	0	-0.035	-0.041	41.974	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	497	GLY	0	-0.019	-0.014	44.784	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	498	ASP	-1	-0.908	-0.943	46.216	0.009	0.009	0.000	0.000	0.000	0.000
160	A	499	LYS	1	0.883	0.955	46.238	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	500	LEU	0	-0.046	-0.016	42.616	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	501	VAL	0	0.041	0.030	39.882	0.002	0.002	0.000	0.000	0.000	0.000
163	A	502	SER	0	-0.018	-0.035	41.278	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	503	GLY	0	0.045	0.018	39.276	0.002	0.002	0.000	0.000	0.000	0.000
165	A	504	SER	0	-0.017	-0.015	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	505	GLY	0	0.065	0.030	40.836	0.006	0.006	0.000	0.000	0.000	0.000
167	A	506	ASP	-1	-0.799	-0.840	41.740	0.076	0.076	0.000	0.000	0.000	0.000
168	A	507	ARG	1	0.901	0.948	42.138	-0.093	-0.093	0.000	0.000	0.000	0.000
169	A	508	THR	0	-0.021	-0.021	43.226	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	509	VAL	0	0.011	0.002	40.163	0.002	0.002	0.000	0.000	0.000	0.000
171	A	510	ARG	1	0.812	0.898	42.953	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	511	ILE	0	0.070	0.042	44.435	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	512	TRP	0	-0.042	-0.034	46.032	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	513	ASP	-1	-0.755	-0.865	48.596	0.016	0.016	0.000	0.000	0.000	0.000
175	A	514	LEU	0	-0.010	-0.024	46.888	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	515	ARG	1	0.800	0.917	50.417	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	516	THR	0	-0.038	-0.048	54.570	0.000	0.000	0.000	0.000	0.000	0.000
178	A	517	GLY	0	-0.021	-0.001	53.478	0.001	0.001	0.000	0.000	0.000	0.000
179	A	518	GLN	0	0.013	0.027	54.350	0.004	0.004	0.000	0.000	0.000	0.000
180	A	519	CYS	0	-0.030	-0.020	50.673	0.001	0.001	0.000	0.000	0.000	0.000
181	A	520	SER	0	-0.086	-0.046	49.757	0.000	0.000	0.000	0.000	0.000	0.000
182	A	521	LEU	0	0.050	0.018	46.915	0.001	0.001	0.000	0.000	0.000	0.000
183	A	522	THR	0	-0.012	-0.022	47.752	0.001	0.001	0.000	0.000	0.000	0.000
184	A	523	LEU	0	-0.010	0.016	43.167	0.000	0.000	0.000	0.000	0.000	0.000
185	A	524	SER	0	0.012	-0.008	44.919	0.000	0.000	0.000	0.000	0.000	0.000
186	A	525	ILE	0	-0.049	-0.015	39.002	0.000	0.000	0.000	0.000	0.000	0.000
187	A	526	GLU	-1	-0.810	-0.901	40.245	0.120	0.120	0.000	0.000	0.000	0.000
188	A	527	ASP	-1	-0.844	-0.924	37.974	0.145	0.145	0.000	0.000	0.000	0.000
189	A	528	GLY	0	-0.043	-0.032	39.345	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	529	VAL	0	-0.025	-0.003	37.340	0.008	0.008	0.000	0.000	0.000	0.000
191	A	530	THR	0	-0.030	-0.048	32.713	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	531	THR	0	-0.076	-0.022	31.175	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	532	VAL	0	0.028	0.004	34.340	0.005	0.005	0.000	0.000	0.000	0.000
194	A	533	ALA	0	-0.033	0.001	33.116	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	534	VAL	0	0.028	0.016	35.216	0.003	0.003	0.000	0.000	0.000	0.000
196	A	535	SER	0	-0.013	0.007	35.095	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	536	PRO	0	0.011	-0.009	33.043	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	537	GLY	0	-0.011	-0.015	36.257	0.000	0.000	0.000	0.000	0.000	0.000
199	A	538	ASP	-1	-0.881	-0.950	39.132	0.011	0.011	0.000	0.000	0.000	0.000
200	A	539	GLY	0	-0.005	0.012	39.783	0.002	0.002	0.000	0.000	0.000	0.000
201	A	540	LYS	1	0.856	0.940	40.554	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	541	TYR	0	-0.002	0.002	37.360	0.005	0.005	0.000	0.000	0.000	0.000
203	A	542	ILE	0	0.025	0.021	38.042	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	543	ALA	0	-0.011	0.002	33.570	0.005	0.005	0.000	0.000	0.000	0.000
205	A	544	ALA	0	0.001	-0.010	35.300	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	545	GLY	0	-0.007	0.002	32.288	0.007	0.007	0.000	0.000	0.000	0.000
207	A	546	SER	0	-0.026	-0.055	33.125	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	547	LEU	0	0.026	0.005	33.220	0.015	0.015	0.000	0.000	0.000	0.000
209	A	548	ASP	-1	-0.706	-0.793	34.138	0.162	0.162	0.000	0.000	0.000	0.000
210	A	549	ARG	1	0.795	0.904	30.359	-0.247	-0.247	0.000	0.000	0.000	0.000
211	A	550	ALA	0	-0.005	0.014	30.753	0.009	0.009	0.000	0.000	0.000	0.000
212	A	551	VAL	0	-0.031	-0.017	29.375	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	552	ARG	1	0.720	0.843	32.700	-0.127	-0.127	0.000	0.000	0.000	0.000
214	A	553	VAL	0	0.053	0.013	34.147	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	554	TRP	0	0.009	-0.001	37.076	0.004	0.004	0.000	0.000	0.000	0.000
216	A	555	ASP	-1	-0.813	-0.881	40.548	0.036	0.036	0.000	0.000	0.000	0.000
217	A	556	SER	0	-0.060	-0.064	42.396	0.001	0.001	0.000	0.000	0.000	0.000
218	A	557	GLU	-1	-0.844	-0.917	44.034	0.025	0.025	0.000	0.000	0.000	0.000
219	A	558	THR	0	-0.071	-0.053	46.590	0.001	0.001	0.000	0.000	0.000	0.000
220	A	559	GLY	0	0.011	0.007	45.611	0.001	0.001	0.000	0.000	0.000	0.000
221	A	560	PHE	0	-0.052	-0.025	45.505	0.005	0.005	0.000	0.000	0.000	0.000
222	A	561	LEU	0	-0.039	-0.016	38.860	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	562	VAL	0	-0.032	-0.030	38.761	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	563	GLU	-1	-0.875	-0.928	33.856	0.099	0.099	0.000	0.000	0.000	0.000
225	A	564	ARG	1	0.787	0.853	35.680	-0.145	-0.145	0.000	0.000	0.000	0.000
226	A	565	LEU	0	-0.020	0.000	29.747	0.006	0.006	0.000	0.000	0.000	0.000
227	A	566	ASP	-1	-0.790	-0.889	30.887	0.172	0.172	0.000	0.000	0.000	0.000
228	A	567	SER	0	-0.025	-0.035	29.952	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	568	GLU	-1	-0.820	-0.883	30.190	0.261	0.261	0.000	0.000	0.000	0.000
230	A	569	ASN	0	-0.026	0.005	29.411	0.041	0.041	0.000	0.000	0.000	0.000
231	A	570	GLU	-1	-0.793	-0.904	23.440	0.446	0.446	0.000	0.000	0.000	0.000
232	A	571	SER	0	-0.027	-0.046	25.612	0.009	0.009	0.000	0.000	0.000	0.000
233	A	572	GLY	0	0.004	0.020	26.756	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	573	THR	0	-0.103	-0.049	24.003	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	574	GLY	0	0.101	0.057	25.187	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	575	HIS	0	-0.043	-0.036	23.311	0.004	0.004	0.000	0.000	0.000	0.000
237	A	576	LYS	1	0.818	0.898	24.012	-0.385	-0.385	0.000	0.000	0.000	0.000
238	A	577	ASP	-1	-0.883	-0.946	27.336	0.267	0.267	0.000	0.000	0.000	0.000
239	A	578	SER	0	-0.044	-0.028	28.858	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	579	VAL	0	-0.044	-0.003	28.313	0.015	0.015	0.000	0.000	0.000	0.000
241	A	580	TYR	0	0.003	-0.002	28.317	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	581	SER	0	-0.042	-0.016	27.025	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	582	VAL	0	0.055	0.012	27.961	0.019	0.019	0.000	0.000	0.000	0.000
244	A	583	VAL	0	-0.025	0.008	27.010	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	584	PHE	0	0.037	0.018	28.888	0.010	0.010	0.000	0.000	0.000	0.000
246	A	585	THR	0	-0.070	-0.051	25.509	0.001	0.001	0.000	0.000	0.000	0.000
247	A	586	ARG	1	0.840	0.883	27.290	0.033	0.033	0.000	0.000	0.000	0.000
248	A	587	ASP	-1	-0.840	-0.876	29.053	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	588	GLY	0	-0.017	-0.020	31.332	0.001	0.001	0.000	0.000	0.000	0.000
250	A	589	GLN	0	-0.072	-0.035	29.871	0.009	0.009	0.000	0.000	0.000	0.000
251	A	590	SER	0	-0.024	-0.024	26.860	0.013	0.013	0.000	0.000	0.000	0.000
252	A	591	VAL	0	0.000	0.020	28.165	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	592	VAL	0	-0.009	-0.005	22.882	0.014	0.014	0.000	0.000	0.000	0.000
254	A	593	SER	0	0.027	0.003	24.803	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	594	GLY	0	-0.016	-0.009	23.621	0.025	0.025	0.000	0.000	0.000	0.000
256	A	595	SER	0	0.027	0.016	23.773	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	596	LEU	0	0.044	0.020	24.045	0.026	0.026	0.000	0.000	0.000	0.000
258	A	597	ASP	-1	-0.751	-0.836	23.128	0.386	0.386	0.000	0.000	0.000	0.000
259	A	598	ARG	1	0.862	0.935	18.274	-0.547	-0.547	0.000	0.000	0.000	0.000
260	A	599	SER	0	-0.075	-0.048	18.956	0.041	0.041	0.000	0.000	0.000	0.000
261	A	600	VAL	0	0.004	-0.011	19.082	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	601	LYS	1	0.789	0.877	20.087	-0.301	-0.301	0.000	0.000	0.000	0.000
263	A	602	LEU	0	-0.024	-0.001	21.593	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	603	TRP	0	-0.003	-0.023	23.261	0.019	0.019	0.000	0.000	0.000	0.000
265	A	604	ASN	0	-0.070	-0.047	25.165	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	605	LEU	0	-0.027	-0.012	28.462	0.001	0.001	0.000	0.000	0.000	0.000
267	A	621	THR	0	0.034	0.013	27.434	0.009	0.009	0.000	0.000	0.000	0.000
268	A	622	CYS	0	0.003	0.004	22.647	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	623	GLU	-1	-0.828	-0.866	22.011	0.093	0.093	0.000	0.000	0.000	0.000
270	A	624	VAL	0	-0.057	-0.043	17.046	0.023	0.023	0.000	0.000	0.000	0.000
271	A	625	THR	0	0.019	0.018	18.269	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	626	TYR	0	-0.067	-0.048	15.305	0.059	0.059	0.000	0.000	0.000	0.000
273	A	627	ILE	0	0.016	0.006	13.449	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	628	GLY	0	0.012	-0.025	12.516	0.086	0.086	0.000	0.000	0.000	0.000
275	A	629	HIS	1	0.774	0.883	13.362	-0.331	-0.331	0.000	0.000	0.000	0.000
276	A	630	LYS	1	0.813	0.893	14.295	-0.914	-0.914	0.000	0.000	0.000	0.000
277	A	631	ASP	-1	-0.802	-0.891	17.970	0.331	0.331	0.000	0.000	0.000	0.000
278	A	632	PHE	0	0.028	0.003	21.229	0.006	0.006	0.000	0.000	0.000	0.000
279	A	633	VAL	0	-0.046	0.007	20.442	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	634	LEU	0	-0.021	-0.019	23.143	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	635	SER	0	0.016	0.003	24.730	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	636	VAL	0	-0.011	0.001	22.364	0.022	0.022	0.000	0.000	0.000	0.000
283	A	637	ALA	0	0.021	0.022	23.610	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	638	THR	0	0.012	-0.010	23.214	0.009	0.009	0.000	0.000	0.000	0.000
285	A	639	THR	0	0.031	0.020	21.744	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	640	GLN	0	0.060	0.009	24.480	0.013	0.013	0.000	0.000	0.000	0.000
287	A	641	ASN	0	-0.038	-0.025	25.106	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	642	ASP	-1	-0.795	-0.868	24.149	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	643	GLU	-1	-0.855	-0.898	19.179	-0.273	-0.273	0.000	0.000	0.000	0.000
290	A	644	TYR	0	0.009	-0.018	16.287	0.002	0.002	0.000	0.000	0.000	0.000
291	A	645	ILE	0	0.006	0.014	18.370	0.010	0.010	0.000	0.000	0.000	0.000
292	A	646	LEU	0	-0.021	-0.003	18.399	0.011	0.011	0.000	0.000	0.000	0.000
293	A	647	SER	0	0.026	0.016	18.379	0.035	0.035	0.000	0.000	0.000	0.000
294	A	648	GLY	0	0.035	0.015	20.081	0.006	0.006	0.000	0.000	0.000	0.000
295	A	649	SER	0	-0.009	-0.017	20.354	0.026	0.026	0.000	0.000	0.000	0.000
296	A	650	LYS	1	0.910	0.938	22.387	-0.324	-0.324	0.000	0.000	0.000	0.000
297	A	651	ASP	-1	-0.808	-0.884	18.114	0.440	0.440	0.000	0.000	0.000	0.000
298	A	652	ARG	1	0.886	0.925	20.408	-0.208	-0.208	0.000	0.000	0.000	0.000
299	A	653	GLY	0	-0.009	0.015	18.531	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	654	VAL	0	-0.026	-0.023	18.762	0.002	0.002	0.000	0.000	0.000	0.000
301	A	655	LEU	0	-0.069	-0.023	12.856	0.001	0.001	0.000	0.000	0.000	0.000
302	A	656	PHE	0	0.035	0.025	14.870	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	657	TRP	0	0.006	-0.010	12.636	0.049	0.049	0.000	0.000	0.000	0.000
304	A	658	ASP	-1	-0.753	-0.842	13.308	-0.246	-0.246	0.000	0.000	0.000	0.000
305	A	659	LYS	1	0.943	0.984	15.134	0.047	0.047	0.000	0.000	0.000	0.000
306	A	660	LYS	1	0.835	0.906	17.273	0.253	0.253	0.000	0.000	0.000	0.000
307	A	661	SER	0	-0.029	-0.037	12.763	0.040	0.040	0.000	0.000	0.000	0.000
308	A	662	GLY	0	0.036	0.015	13.729	0.070	0.070	0.000	0.000	0.000	0.000
309	A	663	ASN	0	-0.016	-0.009	8.563	0.217	0.217	0.000	0.000	0.000	0.000
310	A	664	PRO	0	0.004	0.015	8.720	-0.106	-0.106	0.000	0.000	0.000	0.000
311	A	665	LEU	0	0.000	-0.010	9.075	0.007	0.007	0.000	0.000	0.000	0.000
312	A	666	LEU	0	-0.019	-0.015	10.311	-0.076	-0.076	0.000	0.000	0.000	0.000
313	A	667	MET	0	-0.025	0.005	12.194	0.060	0.060	0.000	0.000	0.000	0.000
314	A	668	LEU	0	-0.005	0.004	14.233	-0.057	-0.057	0.000	0.000	0.000	0.000
315	A	669	GLN	0	0.039	0.019	17.504	0.013	0.013	0.000	0.000	0.000	0.000
316	A	670	GLY	0	0.050	0.004	19.577	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	671	HIS	0	0.008	0.012	23.028	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	672	ARG	1	0.904	0.944	24.473	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	673	ASN	0	0.013	0.007	26.698	0.029	0.029	0.000	0.000	0.000	0.000
320	A	674	SER	0	0.016	-0.003	25.556	0.008	0.008	0.000	0.000	0.000	0.000
321	A	675	VAL	0	-0.044	-0.004	23.019	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	676	ILE	0	0.004	-0.009	25.760	0.017	0.017	0.000	0.000	0.000	0.000
323	A	677	SER	0	-0.015	0.012	28.320	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	678	VAL	0	0.018	-0.001	23.486	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	679	ALA	0	-0.006	0.020	26.744	0.003	0.003	0.000	0.000	0.000	0.000
326	A	680	VAL	0	0.000	-0.022	24.884	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	681	ALA	0	-0.015	0.009	27.883	0.007	0.007	0.000	0.000	0.000	0.000
328	A	682	ASN	0	-0.005	0.002	29.741	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	683	GLY	0	0.028	0.011	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	684	SER	0	0.004	-0.022	31.634	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	685	SER	0	0.010	0.012	32.806	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	686	LEU	0	-0.069	-0.024	29.849	0.000	0.000	0.000	0.000	0.000	0.000
333	A	687	GLY	0	0.026	0.020	32.318	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	688	PRO	0	-0.013	-0.013	31.593	0.004	0.004	0.000	0.000	0.000	0.000
335	A	689	GLU	-1	-0.913	-0.952	27.746	-0.256	-0.256	0.000	0.000	0.000	0.000
336	A	690	TYR	0	-0.112	-0.082	25.403	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	691	ASN	0	0.006	0.032	24.451	0.030	0.030	0.000	0.000	0.000	0.000
338	A	692	VAL	0	0.029	-0.002	25.953	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	693	PHE	0	0.010	0.010	21.609	0.009	0.009	0.000	0.000	0.000	0.000
340	A	694	ALA	0	0.003	-0.002	26.725	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	695	THR	0	-0.006	-0.008	24.178	0.008	0.008	0.000	0.000	0.000	0.000
342	A	696	GLY	0	0.042	0.027	27.486	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	697	SER	0	0.019	0.009	27.471	0.017	0.017	0.000	0.000	0.000	0.000
344	A	698	GLY	0	0.052	0.021	29.420	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	699	ASP	-1	-0.849	-0.928	28.719	0.057	0.057	0.000	0.000	0.000	0.000
346	A	700	CYS	0	-0.054	-0.016	31.406	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	701	LYS	1	0.837	0.922	30.891	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	702	ALA	0	0.031	0.014	31.052	0.011	0.011	0.000	0.000	0.000	0.000
349	A	703	ARG	1	0.734	0.852	26.363	0.013	0.013	0.000	0.000	0.000	0.000
350	A	704	ILE	0	0.026	0.027	28.813	0.006	0.006	0.000	0.000	0.000	0.000
351	A	705	TRP	0	-0.012	-0.030	23.682	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	706	LYS	1	0.890	0.952	25.502	0.209	0.209	0.000	0.000	0.000	0.000
353	A	707	TYR	0	0.004	-0.013	20.725	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	708	LYS	1	0.920	0.965	21.524	0.355	0.355	0.000	0.000	0.000	0.000
355	A	709	LYS	1	0.843	0.918	18.362	0.371	0.371	0.000	0.000	0.000	0.000
356	A	710	ILE	0	-0.010	0.007	17.261	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:283:HIS)