FMO DATABASE

FMODB ID: 6N1YZ

Calculation Name: 2H1R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1R

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ILT8

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3795448.244309
FMO2-HF: Nuclear repulsion	3683326.907238
FMO2-HF: Total energy	-112121.337071
FMO2-MP2: Total energy	-112445.046948

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:2:HIS)

Summations of interaction energy for fragment #1(A:2: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.
-14.977	-7.274	4.538	-4.845	-7.396	-0.016

Interaction energy analysis for fragmet #1(A:2: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 : -0.002

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	4	LEU	0	-0.007	0.005	3.811	-1.340	0.242	-0.010	-0.717	-0.856	0.003
4	A	5	LYS	1	0.954	0.976	6.495	-0.867	-0.867	0.000	0.000	0.000	0.000
5	A	6	ASN	0	0.010	-0.035	8.921	-0.152	-0.152	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.033	0.012	11.856	0.018	0.018	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.107	0.066	15.214	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.020	-0.014	10.855	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.002	-0.008	11.521	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.823	-0.904	14.628	0.225	0.225	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.890	0.948	16.096	-0.493	-0.493	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.018	-0.009	11.947	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.041	0.026	16.612	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.033	0.015	19.591	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.043	-0.030	19.117	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.020	0.004	19.654	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.766	0.902	21.556	-0.246	-0.246	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.023	0.011	20.793	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.901	0.961	25.259	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.106	0.055	27.693	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.015	-0.015	29.273	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.815	-0.888	25.612	0.124	0.124	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.017	-0.016	22.859	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.012	-0.002	18.518	0.026	0.026	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.001	0.007	16.960	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.814	-0.907	12.513	0.256	0.256	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.036	-0.027	11.225	-0.080	-0.080	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.003	-0.016	8.229	0.238	0.238	0.000	0.000	0.000	0.000
29	A	30	CYS	0	0.003	0.019	8.794	0.183	0.183	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.012	0.014	5.603	0.135	0.135	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.009	-0.008	6.604	-0.348	-0.348	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.058	0.030	8.938	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.030	-0.018	11.221	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.013	-0.004	12.448	0.034	0.034	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.038	-0.030	13.354	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.007	-0.003	15.294	0.014	0.014	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.841	0.929	16.637	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.044	-0.026	16.201	0.017	0.017	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.020	-0.003	18.475	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.041	0.045	21.492	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.051	-0.016	22.233	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.013	-0.011	22.718	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.943	0.984	24.678	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.864	0.918	23.521	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.001	0.014	17.087	0.032	0.032	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.013	0.011	18.095	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.009	-0.001	12.680	0.023	0.023	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.001	-0.001	12.570	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.846	-0.942	6.924	-0.810	-0.810	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.018	0.006	6.555	0.021	0.021	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.830	-0.915	6.950	-2.229	-2.229	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.009	-0.008	8.771	0.016	0.016	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.953	0.973	9.898	1.485	1.485	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.031	-0.013	3.915	-0.754	-0.535	0.002	-0.039	-0.182	0.000
55	A	56	ILE	0	0.020	0.014	9.054	0.302	0.302	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.044	-0.019	11.705	0.177	0.177	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.882	-0.945	11.026	-0.899	-0.899	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.002	0.014	10.619	0.159	0.159	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.911	0.949	13.454	0.449	0.449	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.969	0.985	16.387	0.806	0.806	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.854	0.930	12.930	0.393	0.393	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.042	-0.028	16.112	0.081	0.081	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.008	0.003	18.980	0.033	0.033	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.010	0.010	20.221	0.027	0.027	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.893	-0.954	18.409	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.018	0.022	22.593	0.030	0.030	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.039	-0.016	20.828	0.033	0.033	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.010	-0.013	22.633	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.063	-0.034	23.768	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.009	-0.017	15.960	0.017	0.017	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.892	-0.940	19.570	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.008	-0.003	14.653	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.033	-0.025	17.407	0.029	0.029	0.000	0.000	0.000	0.000
74	A	75	GLH	0	-0.031	-0.019	11.619	0.068	0.068	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.040	0.021	13.460	0.036	0.036	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.891	-0.956	12.540	0.179	0.179	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.009	0.023	12.281	0.071	0.071	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.022	-0.030	14.375	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.967	0.994	16.625	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.019	0.014	15.905	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.044	0.042	18.411	0.045	0.045	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.011	-0.016	16.849	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.063	0.041	20.189	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.892	0.948	23.389	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.014	-0.028	22.043	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.822	-0.903	24.351	0.105	0.105	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.034	0.020	20.715	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.035	0.003	17.668	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.017	-0.005	14.768	0.057	0.057	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.058	0.025	12.402	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.007	0.010	4.782	-0.243	-0.167	-0.001	-0.004	-0.071	0.000
92	A	93	ILE	0	0.002	0.002	8.638	0.117	0.117	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.028	0.018	7.470	0.097	0.097	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.060	0.016	8.430	-0.364	-0.364	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.976	0.992	10.662	-0.796	-0.796	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.003	-0.009	11.626	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.009	0.007	12.442	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.001	-0.007	14.593	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.009	-0.006	16.556	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.058	0.033	14.396	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.010	0.001	17.401	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.005	-0.015	19.792	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.818	0.915	18.611	-0.233	-0.233	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.021	-0.020	18.286	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.017	0.000	22.251	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.012	-0.016	25.082	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.008	0.019	23.949	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.869	0.950	26.096	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.019	0.004	28.091	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.010	0.005	28.105	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.029	0.006	22.941	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.885	0.917	26.336	-0.118	-0.118	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.066	-0.046	22.641	0.017	0.017	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.028	0.036	18.826	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.030	-0.018	15.524	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.006	0.000	13.841	0.033	0.033	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.008	0.007	6.318	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.030	0.008	10.208	0.080	0.080	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.032	-0.022	8.313	0.157	0.157	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.933	0.960	9.723	-0.809	-0.809	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.776	-0.874	12.067	0.845	0.845	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.040	-0.029	13.551	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.038	0.002	14.080	-0.064	-0.064	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.914	-0.961	15.759	0.476	0.476	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.941	0.973	18.287	-0.493	-0.493	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.088	-0.003	17.600	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.042	-0.028	18.172	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.018	0.015	21.668	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.022	0.016	23.965	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.004	-0.005	27.509	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.044	0.030	30.552	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.840	-0.909	27.027	0.263	0.263	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.027	-0.042	27.653	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.007	0.004	21.349	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.024	-0.009	23.897	0.025	0.025	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.041	-0.039	23.987	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.932	0.954	25.624	-0.248	-0.248	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.038	-0.005	19.426	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.015	-0.018	23.449	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.012	0.004	24.702	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.025	0.007	25.665	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.014	0.002	21.560	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.922	0.974	24.753	-0.240	-0.240	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.011	0.023	27.458	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.035	0.016	26.857	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.056	-0.011	23.565	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.985	1.012	26.694	-0.206	-0.206	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.018	0.005	20.788	0.013	0.013	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.021	-0.009	21.794	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.982	0.992	17.016	-0.510	-0.510	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.024	-0.001	16.555	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.054	-0.044	13.676	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.005	0.007	13.632	0.053	0.053	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.018	0.006	8.023	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	156	ASN	0	0.046	0.030	9.241	0.159	0.159	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.925	0.919	6.574	-0.981	-0.981	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.006	-0.011	6.711	0.697	0.697	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.041	0.001	8.332	-0.235	-0.235	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.039	-0.019	3.051	-2.889	-1.288	0.376	-0.777	-1.200	0.004
160	A	161	ASN	0	-0.008	0.023	4.262	-1.026	-0.603	-0.001	-0.071	-0.350	0.000
161	A	162	PRO	0	0.053	0.004	2.068	-4.114	-2.177	3.985	-2.537	-3.386	-0.024
162	A	163	PRO	0	0.038	0.001	3.546	3.285	4.179	0.100	-0.350	-0.644	-0.001
163	A	164	PRO	0	-0.007	0.030	3.087	-2.157	-1.198	0.088	-0.345	-0.701	0.002
164	A	165	LYS	1	0.928	0.941	4.639	-1.094	-1.082	-0.001	-0.005	-0.006	0.000
165	A	166	VAL	0	0.007	-0.002	6.277	-0.213	-0.213	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.792	-0.855	6.897	1.458	1.458	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.019	0.002	6.828	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.041	-0.021	9.265	-0.103	-0.103	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.016	0.022	11.270	0.044	0.044	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.010	0.005	13.697	-0.070	-0.070	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.955	0.978	16.973	-0.276	-0.276	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.002	-0.009	19.607	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.013	-0.024	22.142	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.032	0.013	24.923	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.875	0.950	27.614	-0.205	-0.205	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.820	-0.931	31.121	0.140	0.140	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.018	-0.013	33.551	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.000	-0.011	32.052	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	180	PHE	0	-0.105	-0.063	27.916	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.008	0.023	33.718	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.054	-0.011	34.119	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	ASN	0	0.051	0.028	34.917	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.003	-0.022	27.236	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.851	-0.917	32.391	0.141	0.141	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.781	-0.863	33.784	0.106	0.106	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.011	-0.014	30.134	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.765	-0.875	28.749	0.225	0.225	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.004	-0.014	31.676	0.014	0.014	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.006	0.020	34.312	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.004	-0.005	30.018	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.866	0.924	26.748	-0.200	-0.200	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.015	0.011	32.339	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.045	-0.006	34.846	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.064	-0.054	29.658	0.005	0.005	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.027	0.019	31.377	0.006	0.006	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.917	0.942	33.221	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.931	0.966	26.945	-0.274	-0.274	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.953	0.986	31.050	-0.207	-0.207	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.889	0.972	35.638	-0.135	-0.135	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.035	0.012	38.614	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.077	0.033	38.374	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.107	0.058	41.632	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.095	-0.060	42.281	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.081	-0.038	37.573	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.077	0.016	40.224	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.919	0.986	43.848	-0.103	-0.103	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.887	0.947	41.056	-0.115	-0.115	0.000	0.000	0.000	0.000
208	A	209	ASN	0	0.070	0.028	45.296	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.048	0.018	42.961	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.023	0.007	40.706	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.016	-0.007	43.275	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.047	0.034	46.734	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	MET	0	-0.018	-0.004	39.436	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.034	-0.030	41.946	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.895	-0.951	45.348	0.063	0.063	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.014	0.010	45.419	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.016	-0.014	41.775	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.018	0.003	46.190	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.961	0.970	49.010	-0.060	-0.060	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.035	0.021	46.177	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	TRP	0	-0.012	0.002	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.010	0.000	49.243	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.030	0.024	52.569	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.049	-0.015	47.280	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.073	-0.040	49.002	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.924	0.964	53.001	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.016	-0.008	53.368	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.010	0.005	56.811	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.032	-0.029	55.504	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.016	0.011	55.249	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.010	0.006	57.757	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.027	-0.010	56.244	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.018	0.022	56.253	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.093	0.044	47.770	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.976	0.978	50.503	-0.075	-0.075	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.942	0.978	51.094	-0.064	-0.064	0.000	0.000	0.000	0.000
237	A	238	TYR	0	0.052	0.029	51.465	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.025	-0.006	46.631	0.004	0.004	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.045	-0.046	47.381	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.812	-0.911	49.173	0.076	0.076	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.084	-0.022	45.543	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.055	-0.040	43.356	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.923	-0.972	46.642	0.081	0.081	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.001	0.018	48.794	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.041	-0.021	43.780	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.852	-0.895	46.078	0.098	0.098	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.141	-0.100	41.399	0.008	0.008	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.024	-0.001	43.536	0.005	0.005	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.871	-0.954	44.773	0.110	0.110	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.946	0.992	40.161	-0.120	-0.120	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.911	0.932	37.064	-0.139	-0.139	0.000	0.000	0.000	0.000
252	A	253	SER	0	0.065	0.027	34.055	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.071	-0.034	29.683	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.007	-0.017	32.347	0.016	0.016	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.005	0.027	34.527	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.835	-0.921	32.675	0.185	0.185	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.875	-0.970	31.563	0.194	0.194	0.000	0.000	0.000	0.000
258	A	259	ASN	0	0.075	0.028	33.538	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.858	-0.917	36.803	0.138	0.138	0.000	0.000	0.000	0.000
260	A	261	PHE	0	-0.002	-0.033	33.962	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.000	0.012	35.666	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.872	0.946	38.212	-0.138	-0.138	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.026	0.011	38.892	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.026	-0.009	37.054	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.006	0.010	40.588	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.796	-0.896	43.315	0.082	0.082	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.024	-0.022	41.900	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.071	-0.052	42.011	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.857	0.933	45.295	-0.087	-0.087	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.849	0.936	48.339	-0.081	-0.081	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.034	0.027	48.513	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.057	-0.026	44.290	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	HIS	1	0.849	0.905	42.425	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.032	-0.025	38.138	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.057	0.037	37.944	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:HIS)