FMO DATABASE

FMODB ID: 16J9Z

Calculation Name: 1M0Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M0Z

Chain ID: A

ChEMBL ID:

UniProt ID: P07359

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	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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3454231.259489
FMO2-HF: Nuclear repulsion	3350840.546151
FMO2-HF: Total energy	-103390.713338
FMO2-MP2: Total energy	-103692.97408

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:1:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-66.047	-51.597	28.461	-15.611	-27.299	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.006

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	3	ILE	0	-0.021	0.002	2.122	-13.029	-11.155	8.727	-4.052	-6.549	0.040
4	A	4	CYS	0	-0.051	-0.017	2.420	-7.753	-5.155	2.662	-1.343	-3.919	0.017
5	A	5	GLU	-1	-0.790	-0.866	2.164	-9.485	-7.981	4.395	-2.786	-3.113	-0.042
6	A	6	VAL	0	-0.028	-0.027	2.444	0.401	1.317	1.172	-0.608	-1.481	0.002
7	A	7	SER	0	0.005	0.020	5.081	-0.477	-0.470	-0.001	-0.002	-0.004	0.000
8	A	8	LYS	1	0.899	0.937	8.729	-1.164	-1.164	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.011	0.009	11.184	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.028	-0.022	14.743	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.014	-0.007	15.895	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.005	0.017	14.289	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.043	-0.034	7.016	0.128	0.128	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.840	-0.899	9.692	0.706	0.706	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.016	-0.019	4.150	0.387	0.601	-0.001	-0.014	-0.199	0.000
16	A	16	ASN	0	-0.019	-0.022	6.016	-0.457	-0.457	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.757	-0.847	7.336	0.638	0.638	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.796	0.877	10.720	-0.414	-0.414	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.747	0.848	7.022	-1.596	-1.596	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.040	-0.019	10.405	-0.101	-0.101	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.014	0.005	6.806	-0.142	-0.142	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.037	0.006	10.198	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.014	-0.011	9.553	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.000	0.003	7.054	0.272	0.272	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.000	-0.008	2.467	-1.027	-0.552	0.572	-0.290	-0.757	-0.001
26	A	27	PRO	0	0.027	0.009	4.190	-0.783	-0.228	0.000	-0.196	-0.357	-0.001
27	A	28	ASP	-1	-0.913	-0.956	1.969	-25.279	-23.848	5.617	-3.514	-3.534	-0.054
28	A	29	LEU	0	0.002	0.014	2.517	-7.863	-3.671	4.995	-3.170	-6.017	-0.007
29	A	30	PRO	0	0.021	0.004	2.835	-0.082	0.593	0.324	0.366	-1.364	0.006
30	A	31	LYS	1	0.865	0.932	5.106	0.725	0.734	-0.001	-0.002	-0.005	0.000
31	A	32	ASP	-1	-0.829	-0.904	8.467	0.468	0.468	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.050	-0.041	7.186	0.375	0.375	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.021	-0.007	9.378	-0.187	-0.187	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.008	0.018	11.209	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.007	-0.006	7.796	0.248	0.248	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.007	-0.004	9.805	-0.309	-0.309	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.003	-0.025	7.737	0.253	0.253	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.004	-0.005	11.352	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.887	-0.936	13.682	0.510	0.510	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.049	-0.039	10.361	0.065	0.065	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.018	-0.006	13.520	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.033	0.026	10.838	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.018	0.029	14.602	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.096	-0.053	16.941	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.083	0.024	11.190	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.002	-0.011	15.315	0.027	0.027	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.046	0.026	15.155	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.023	0.024	15.474	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.061	-0.051	11.350	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.022	0.004	10.001	-0.324	-0.324	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.033	0.017	12.098	0.119	0.119	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.003	0.006	9.538	0.143	0.143	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.017	0.029	6.325	-0.122	-0.122	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.022	0.005	11.477	0.158	0.158	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.823	0.884	13.172	-0.148	-0.148	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.004	0.021	11.830	0.100	0.100	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.040	-0.017	14.415	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.026	0.012	15.444	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.022	-0.004	13.147	0.051	0.051	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.034	-0.024	14.119	-0.114	-0.114	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.045	0.007	12.799	0.044	0.044	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.731	-0.814	15.783	0.233	0.233	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.890	0.929	17.010	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.051	-0.014	14.758	0.026	0.026	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.841	-0.917	16.864	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.064	-0.015	16.197	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.019	0.004	19.982	0.018	0.018	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.891	0.926	21.630	0.189	0.189	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.020	0.012	18.508	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.087	-0.036	19.641	0.018	0.018	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.014	-0.023	20.043	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.779	-0.873	19.613	-0.458	-0.458	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.017	-0.006	19.302	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.038	-0.029	19.281	0.059	0.059	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.041	0.016	15.198	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.020	-0.014	18.725	0.054	0.054	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.017	-0.011	17.937	0.025	0.025	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.008	0.006	16.775	0.043	0.043	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.039	0.034	19.734	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.056	-0.042	19.837	0.013	0.013	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.004	0.003	18.307	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.782	-0.862	18.803	0.142	0.142	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.014	-0.004	18.649	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.058	-0.039	20.746	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.041	-0.040	21.620	0.012	0.012	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.051	-0.017	18.940	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.015	-0.026	22.763	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.012	0.015	21.651	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.011	-0.001	25.370	0.013	0.013	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.067	-0.040	27.527	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.046	0.033	26.202	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.004	0.002	23.828	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.002	0.000	27.092	0.016	0.016	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.066	0.034	23.150	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.037	0.025	25.168	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.072	-0.052	24.830	0.025	0.025	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.039	-0.024	20.680	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.008	-0.004	19.758	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.015	0.004	23.328	0.026	0.026	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.010	-0.004	23.410	0.015	0.015	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.029	-0.005	22.257	0.021	0.021	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.015	0.016	24.863	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.005	-0.001	24.014	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.004	-0.005	23.685	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.803	-0.885	23.611	0.085	0.085	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.005	-0.005	23.572	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.025	-0.038	25.584	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.080	-0.048	26.130	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.033	-0.007	23.699	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.868	0.922	27.491	0.026	0.026	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.006	0.002	27.604	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.033	0.014	30.973	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.063	-0.030	33.600	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.025	0.008	31.608	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.012	0.018	31.338	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.020	-0.009	34.565	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.006	-0.003	35.951	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.025	-0.015	31.446	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.074	0.035	30.444	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.939	0.964	31.876	0.102	0.102	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.015	0.006	30.384	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.001	0.018	26.541	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.003	-0.003	29.813	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.809	-0.894	28.351	0.018	0.018	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.029	-0.010	27.965	0.012	0.012	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.019	-0.004	29.231	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.864	-0.923	28.276	0.111	0.111	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.011	-0.007	28.655	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.106	-0.080	27.391	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.052	0.015	28.444	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.877	0.982	30.636	-0.079	-0.079	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.010	0.005	30.579	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.052	-0.033	28.882	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.882	-0.936	32.336	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.024	0.026	33.500	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.876	0.918	36.556	0.028	0.028	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.004	0.005	39.795	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.029	0.009	36.861	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.012	0.007	36.789	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.020	-0.004	40.054	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.008	-0.008	40.747	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.049	-0.016	34.238	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.065	0.022	35.399	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.003	0.012	37.528	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.085	-0.048	34.386	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.008	0.006	32.689	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.029	0.009	35.375	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.819	0.889	32.445	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.032	-0.004	32.476	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.841	-0.893	33.047	0.080	0.080	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.769	0.882	31.557	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.035	0.021	32.818	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.041	-0.021	31.950	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.066	0.018	33.271	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.002	0.017	35.453	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.032	-0.028	34.759	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.024	-0.001	33.708	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.020	0.003	36.329	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.004	0.004	38.244	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.023	-0.017	41.598	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.855	-0.886	44.628	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.001	0.001	41.639	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.013	-0.013	41.986	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.020	-0.009	45.140	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.030	0.022	46.540	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.073	-0.033	39.224	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.078	0.035	40.939	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.025	-0.011	42.888	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.023	0.008	42.846	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.032	0.009	38.135	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.955	-0.982	40.815	0.017	0.017	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.051	-0.037	37.520	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.009	0.014	37.632	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.810	-0.892	36.109	0.077	0.077	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.029	-0.047	34.873	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.004	0.001	36.907	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.044	-0.023	33.687	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.036	0.003	37.491	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.029	0.026	36.977	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.891	-0.952	38.893	0.040	0.040	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.038	-0.012	38.473	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.036	-0.025	41.860	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.001	0.018	43.141	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.030	-0.031	46.565	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.010	-0.028	49.700	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	ILE	0	0.002	0.016	46.731	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.001	0.009	48.272	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.954	0.964	51.259	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.005	-0.009	52.370	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.014	0.005	43.206	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.039	0.011	44.955	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.003	0.004	47.760	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.057	-0.035	49.375	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.024	-0.009	43.921	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.015	-0.001	46.269	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.024	-0.011	40.772	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.002	0.012	41.056	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.012	0.008	38.142	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.024	0.017	40.090	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.010	-0.012	37.042	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.028	0.000	41.801	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.031	0.018	40.439	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.039	0.014	43.687	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.024	-0.023	42.986	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.043	0.048	46.575	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	TRP	0	-0.054	-0.038	46.201	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.018	0.015	51.848	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	CYS	0	-0.079	-0.045	52.239	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.082	0.040	57.066	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	CYS	0	-0.016	-0.005	59.752	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.869	-0.940	56.586	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.017	0.028	53.082	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.024	-0.007	56.069	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.050	-0.003	51.020	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.090	0.037	48.396	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.823	0.898	53.367	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.853	0.914	55.872	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	219	TRP	0	0.120	0.062	46.314	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.010	-0.008	49.488	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.074	-0.029	52.320	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.929	-0.959	53.601	0.025	0.025	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.038	-0.014	48.664	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.001	0.008	49.133	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.859	-0.923	48.762	0.051	0.051	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.004	0.010	45.349	0.007	0.007	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.046	-0.009	44.464	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	TYR	0	-0.023	-0.017	41.669	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.026	-0.026	42.041	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	230	TRP	0	0.029	0.011	31.419	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.876	0.919	37.200	-0.091	-0.091	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.014	-0.003	32.324	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.061	0.024	31.729	0.007	0.007	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.031	-0.012	31.661	0.008	0.008	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.850	-0.929	33.801	0.103	0.103	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.033	0.018	35.930	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.878	0.938	29.920	-0.148	-0.148	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.052	0.035	35.819	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	MET	0	-0.103	-0.039	38.722	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.003	0.007	41.558	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	SER	0	0.004	-0.008	44.774	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.030	-0.043	46.540	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.085	0.058	47.956	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.045	-0.022	49.873	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.047	-0.019	46.737	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.005	0.010	47.553	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.061	-0.041	49.785	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.861	-0.904	52.056	0.013	0.013	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.011	-0.003	54.282	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.105	-0.076	56.979	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.785	-0.881	57.230	0.025	0.025	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.847	0.906	53.610	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	254	PHE	0	-0.004	0.008	55.239	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.015	-0.003	54.275	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.052	0.016	52.527	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	TYR	0	0.027	0.003	53.582	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.918	0.960	55.551	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	259	TYR	0	0.006	0.012	58.398	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	PRO	0	-0.012	-0.003	60.172	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.079	0.043	63.564	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.897	0.927	64.136	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.011	0.002	67.973	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	PRO	0	0.039	0.020	65.111	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.003	0.011	64.443	0.001	0.001	0.000	0.000	0.000	0.000

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