FMO DATABASE

FMODB ID: VK2Y1

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	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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3450077.682174
FMO2-HF: Nuclear repulsion	3346687.523384
FMO2-HF: Total energy	-103390.15879
FMO2-MP2: Total energy	-103692.429317

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.
-69.355	-53.621	24.037	-14.561	-25.21	-0.026

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 : 0.009 / q_NPA : 0.007

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	-0.020	0.002	2.135	-13.233	-10.822	8.152	-3.983	-6.580	0.037
4	A	4	CYS	0	-0.077	-0.033	2.256	-11.944	-10.433	3.990	-1.682	-3.818	0.024
5	A	5	GLU	-1	-0.808	-0.877	2.278	-6.317	-4.358	3.180	-2.364	-2.776	-0.034
6	A	6	VAL	0	-0.029	-0.025	2.736	-0.190	0.837	0.751	-0.464	-1.314	0.001
7	A	7	SER	0	0.003	0.014	5.086	-0.409	-0.400	-0.001	-0.002	-0.005	0.000
8	A	8	LYS	1	0.970	0.981	8.566	-1.205	-1.205	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.004	0.000	11.107	-0.120	-0.120	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.042	-0.030	14.359	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.009	-0.006	15.565	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.017	0.014	14.336	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.044	-0.027	7.222	0.148	0.148	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.888	10.037	0.768	0.768	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.015	-0.025	4.355	0.369	0.546	-0.001	-0.009	-0.168	0.000
16	A	16	ASN	0	0.016	-0.009	6.443	-0.444	-0.444	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.772	-0.870	7.639	0.748	0.748	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.807	0.894	10.994	-0.468	-0.468	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.775	0.863	6.747	-1.967	-1.967	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.062	-0.023	10.258	-0.101	-0.101	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.017	0.005	6.577	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.036	0.008	9.975	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.010	-0.015	9.763	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.015	0.000	7.154	0.185	0.185	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.008	0.000	2.701	-1.114	-0.597	0.387	-0.235	-0.669	-0.001
26	A	27	PRO	0	0.010	-0.002	4.282	-0.933	-0.568	0.000	-0.097	-0.267	0.000
27	A	28	ASP	-1	-0.936	-0.967	2.170	-22.752	-19.651	2.182	-2.554	-2.730	-0.039
28	A	29	LEU	0	0.017	0.023	2.366	-11.008	-7.398	5.200	-3.049	-5.761	-0.019
29	A	30	PRO	0	0.021	-0.002	3.001	-0.556	0.490	0.198	-0.120	-1.124	0.005
30	A	31	LYS	1	0.917	0.959	5.295	0.783	0.784	-0.001	-0.002	0.002	0.000
31	A	32	ASP	-1	-0.896	-0.938	8.573	0.252	0.252	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.011	-0.023	7.349	0.453	0.453	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.065	-0.032	9.419	-0.198	-0.198	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.035	0.022	11.380	-0.156	-0.156	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.004	0.002	7.735	0.246	0.246	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.014	-0.009	9.768	-0.296	-0.296	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.004	-0.015	7.838	0.245	0.245	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.008	-0.018	11.268	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.892	-0.946	13.448	0.581	0.581	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.045	-0.036	10.290	0.102	0.102	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.027	-0.012	13.350	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.041	0.025	11.047	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.030	0.045	14.776	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.088	-0.058	17.022	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.091	0.032	11.063	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.035	0.024	15.227	0.045	0.045	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.059	0.025	15.230	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.038	0.029	15.528	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.065	-0.048	11.552	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.027	0.005	10.065	-0.319	-0.319	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.043	0.014	12.237	0.103	0.103	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.016	-0.001	10.020	0.132	0.132	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.002	0.013	6.295	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.005	-0.011	11.890	0.122	0.122	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.838	0.905	13.621	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.004	0.015	12.109	0.107	0.107	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.021	-0.009	14.708	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.031	0.024	15.636	0.015	0.015	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.016	-0.001	13.043	0.046	0.046	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.026	-0.023	14.363	-0.117	-0.117	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.021	-0.004	13.125	0.038	0.038	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.744	-0.810	15.880	0.288	0.288	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.908	0.929	17.031	-0.198	-0.198	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.055	-0.011	14.885	0.038	0.038	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.859	-0.932	16.883	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.065	-0.019	16.301	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.007	-0.009	19.976	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.901	0.931	21.408	0.183	0.183	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.028	0.022	18.541	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.055	-0.024	19.583	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.012	-0.017	19.890	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.877	-0.938	20.566	-0.385	-0.385	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.012	-0.014	19.686	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.032	-0.033	19.440	0.057	0.057	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.044	0.029	15.338	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.019	-0.027	18.809	0.051	0.051	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.004	0.000	18.446	0.025	0.025	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.014	0.009	16.839	0.042	0.042	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.039	0.025	19.976	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.021	-0.014	19.838	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.005	0.001	18.416	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.793	-0.867	19.062	0.167	0.167	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.005	-0.010	18.820	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.054	-0.037	20.862	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.046	-0.035	21.451	0.014	0.014	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.041	-0.013	19.032	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.013	-0.008	22.668	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.016	0.019	21.793	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.028	0.001	25.523	0.013	0.013	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.034	-0.021	27.820	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.029	0.012	26.177	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.014	0.000	23.778	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.011	0.001	27.024	0.014	0.014	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.064	0.026	22.822	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.049	0.029	25.315	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.096	-0.054	24.868	0.026	0.026	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.035	-0.026	20.829	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.024	-0.010	19.962	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.009	0.001	23.532	0.026	0.026	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.006	0.000	23.671	0.015	0.015	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.045	-0.007	22.514	0.021	0.021	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.023	0.006	25.023	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.001	0.011	24.018	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.011	0.006	23.906	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.800	-0.883	23.828	0.102	0.102	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.003	-0.005	23.686	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.033	-0.040	25.703	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.074	-0.052	25.981	0.008	0.008	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.022	0.002	23.670	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.889	0.936	27.209	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.020	0.002	27.655	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.034	0.012	30.996	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.055	-0.031	33.506	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.014	0.013	31.721	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.016	0.015	31.448	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.040	0.004	34.655	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.031	-0.023	35.688	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.022	-0.013	31.910	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.057	0.024	30.526	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.965	0.981	32.261	0.098	0.098	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.013	-0.005	30.768	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.004	0.019	26.821	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.002	-0.006	30.194	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.805	-0.885	28.828	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.051	-0.011	28.181	0.012	0.012	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.027	-0.030	29.591	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.858	-0.904	28.322	0.123	0.123	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.002	0.001	28.833	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.094	-0.076	27.421	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.040	0.006	28.631	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.904	0.986	30.894	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.010	0.012	30.487	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.047	-0.017	28.839	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.916	-0.976	32.282	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.013	0.013	33.497	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.895	0.936	36.712	0.018	0.018	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.020	0.013	40.063	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.014	0.005	36.987	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.009	0.008	36.909	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.017	-0.006	40.187	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.010	-0.007	41.090	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.041	-0.011	34.460	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.053	0.007	35.683	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.018	0.010	37.874	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.075	-0.044	34.657	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.014	-0.001	32.834	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.032	0.010	35.507	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.825	0.898	33.067	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.040	-0.003	32.639	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.867	-0.926	32.929	0.079	0.079	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.842	0.932	31.446	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.033	0.019	33.190	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.025	-0.015	32.387	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.049	0.011	33.531	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.008	0.014	35.460	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.024	-0.026	34.938	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.020	0.011	33.770	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.026	0.005	36.326	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.013	-0.005	38.509	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.029	-0.020	41.654	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.862	-0.885	44.500	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.015	0.000	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.012	-0.012	42.129	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.034	-0.002	45.337	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.013	0.002	46.541	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.062	-0.023	39.341	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.076	0.031	41.343	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.019	-0.002	43.196	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.003	-0.006	42.942	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.019	0.006	38.474	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.939	-0.970	41.393	0.020	0.020	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.055	-0.032	37.891	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.014	0.011	37.842	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.805	-0.887	36.188	0.084	0.084	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.063	-0.060	35.676	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.003	0.001	37.140	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.065	-0.028	34.234	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.036	0.002	38.002	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.022	0.021	37.015	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.910	-0.969	39.203	0.050	0.050	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.034	-0.009	38.689	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.037	-0.024	41.930	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.011	0.012	43.261	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.016	-0.032	46.652	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.008	-0.014	49.707	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.009	0.012	47.217	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.004	0.017	48.254	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.968	0.971	51.336	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.024	-0.027	52.691	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.009	0.012	43.453	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.030	-0.001	45.233	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.003	0.013	48.048	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.052	-0.038	49.802	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.034	-0.012	44.587	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.015	-0.002	46.088	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.016	-0.007	41.022	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.001	0.003	41.162	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.009	0.008	38.611	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.027	0.020	40.437	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.015	-0.007	36.711	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.037	-0.003	41.935	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.010	0.023	41.002	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.059	0.014	43.959	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.034	-0.013	43.216	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.033	0.031	46.617	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	TRP	0	-0.048	-0.021	46.399	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.018	0.012	51.726	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	CYS	0	-0.112	-0.067	52.272	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.080	0.031	57.564	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	CYS	0	-0.016	-0.003	59.675	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.895	-0.953	56.644	0.005	0.005	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.015	0.038	52.947	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.011	-0.016	56.221	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.061	-0.015	51.308	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.116	0.043	48.607	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.808	0.905	53.556	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.912	0.939	55.907	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	219	TRP	0	0.095	0.063	46.448	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.017	-0.001	49.711	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.069	-0.032	52.544	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.923	-0.952	53.910	0.029	0.029	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.050	-0.023	48.849	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.009	0.010	49.304	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.884	-0.941	49.020	0.055	0.055	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.013	0.003	45.435	0.007	0.007	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.038	-0.004	44.653	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	TYR	0	-0.013	-0.009	41.750	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.011	-0.020	42.380	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	230	TRP	0	-0.015	-0.018	32.004	0.005	0.005	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.945	0.973	37.548	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.042	-0.022	32.761	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.077	0.035	32.515	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.042	-0.037	31.425	0.013	0.013	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.868	-0.938	33.679	0.113	0.113	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.018	0.006	36.166	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.856	0.929	29.997	-0.161	-0.161	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.090	0.051	35.971	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	MET	0	-0.120	-0.039	38.709	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.002	0.005	41.509	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	SER	0	0.008	0.009	45.130	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.015	-0.038	46.616	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.077	0.053	48.484	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.053	-0.026	50.373	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.046	-0.022	47.060	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.026	0.000	47.713	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.044	-0.038	49.916	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.865	-0.917	52.004	0.020	0.020	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.007	0.011	54.074	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.103	-0.074	56.967	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.847	-0.914	57.686	0.029	0.029	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.908	0.946	53.169	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	254	PHE	0	-0.015	0.002	55.597	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.029	0.007	54.646	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.068	0.023	52.877	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	257	TYR	0	0.023	-0.003	54.100	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.920	0.965	56.040	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	259	TYR	0	0.014	0.021	58.802	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	PRO	0	-0.006	-0.008	60.553	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.061	0.037	63.574	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.955	0.954	64.176	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	263	GLY	0	-0.014	-0.010	67.968	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	PRO	0	0.028	0.021	65.183	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.018	-0.005	64.995	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)