FMO DATABASE

FMODB ID: R97Q8

Calculation Name: 2P5Z-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P5Z

Chain ID: X

ChEMBL ID:

UniProt ID: A0A0H2

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	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	366
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5842616.709231
FMO2-HF: Nuclear repulsion	5697953.148858
FMO2-HF: Total energy	-144663.560373
FMO2-MP2: Total energy	-145092.274148

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(X:15:HIS)

Summations of interaction energy for fragment #1(X:15: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.
-41.68	-35.782	32.497	-15.792	-22.601	0.005

Interaction energy analysis for fragmet #1(X:15:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.025

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	X	17	LEU	0	0.033	0.025	3.868	-1.229	0.204	-0.018	-0.669	-0.747	0.002
4	X	18	LYS	1	0.924	0.967	6.645	-0.389	-0.389	0.000	0.000	0.000	0.000
5	X	19	ILE	0	0.082	0.029	10.288	-0.111	-0.111	0.000	0.000	0.000	0.000
6	X	20	ARG	1	0.845	0.907	13.557	0.060	0.060	0.000	0.000	0.000	0.000
7	X	21	GLY	0	0.019	0.007	16.933	-0.024	-0.024	0.000	0.000	0.000	0.000
8	X	22	LEU	0	-0.025	0.000	13.562	0.005	0.005	0.000	0.000	0.000	0.000
9	X	23	GLN	0	-0.012	-0.011	16.402	0.049	0.049	0.000	0.000	0.000	0.000
10	X	24	SER	0	-0.026	-0.031	16.138	0.035	0.035	0.000	0.000	0.000	0.000
11	X	25	PRO	0	-0.004	0.009	13.478	-0.016	-0.016	0.000	0.000	0.000	0.000
12	X	26	VAL	0	-0.004	0.005	7.948	-0.080	-0.080	0.000	0.000	0.000	0.000
13	X	27	ASP	-1	-0.855	-0.901	7.465	0.472	0.472	0.000	0.000	0.000	0.000
14	X	28	VAL	0	-0.020	-0.030	2.827	-0.755	-0.044	0.176	-0.150	-0.737	0.000
15	X	29	LEU	0	0.011	0.017	5.082	0.361	0.413	-0.001	0.000	-0.050	0.000
16	X	30	THR	0	-0.020	-0.051	6.427	0.282	0.282	0.000	0.000	0.000	0.000
17	X	31	PHE	0	0.005	-0.001	2.832	-2.328	-0.977	1.085	-0.516	-1.920	0.004
18	X	32	GLU	-1	-0.831	-0.875	7.499	-0.952	-0.952	0.000	0.000	0.000	0.000
19	X	33	GLY	0	0.001	-0.003	8.397	0.091	0.091	0.000	0.000	0.000	0.000
20	X	34	ARG	1	0.715	0.823	9.306	1.010	1.010	0.000	0.000	0.000	0.000
21	X	35	GLU	-1	-0.748	-0.833	9.194	-1.994	-1.994	0.000	0.000	0.000	0.000
22	X	36	GLN	0	0.006	-0.006	13.657	-0.039	-0.039	0.000	0.000	0.000	0.000
23	X	37	LEU	0	-0.005	0.010	17.298	0.029	0.029	0.000	0.000	0.000	0.000
24	X	38	SER	0	-0.028	-0.036	20.264	0.019	0.019	0.000	0.000	0.000	0.000
25	X	39	THR	0	0.003	0.014	18.447	0.052	0.052	0.000	0.000	0.000	0.000
26	X	40	PRO	0	-0.012	0.003	17.918	-0.038	-0.038	0.000	0.000	0.000	0.000
27	X	41	PHE	0	-0.012	0.000	11.424	-0.042	-0.042	0.000	0.000	0.000	0.000
28	X	42	ARG	1	0.942	0.967	13.229	0.739	0.739	0.000	0.000	0.000	0.000
29	X	43	TYR	0	-0.059	-0.043	5.144	-0.378	-0.378	0.000	0.000	0.000	0.000
30	X	44	ASP	-1	-0.773	-0.836	10.172	-0.584	-0.584	0.000	0.000	0.000	0.000
31	X	45	ILE	0	0.011	-0.014	5.795	-0.134	-0.134	0.000	0.000	0.000	0.000
32	X	46	GLN	0	0.022	0.007	8.429	0.200	0.200	0.000	0.000	0.000	0.000
33	X	47	PHE	0	-0.049	-0.022	7.837	-0.061	-0.061	0.000	0.000	0.000	0.000
34	X	48	THR	0	-0.035	-0.027	9.525	0.039	0.039	0.000	0.000	0.000	0.000
35	X	49	SER	0	0.019	-0.018	11.492	0.013	0.013	0.000	0.000	0.000	0.000
36	X	50	SER	0	0.054	0.019	14.272	0.001	0.001	0.000	0.000	0.000	0.000
37	X	51	ASP	-1	-0.813	-0.870	17.149	0.034	0.034	0.000	0.000	0.000	0.000
38	X	52	LYS	1	0.822	0.904	18.141	-0.095	-0.095	0.000	0.000	0.000	0.000
39	X	53	ALA	0	-0.009	-0.011	20.747	-0.012	-0.012	0.000	0.000	0.000	0.000
40	X	54	ILE	0	-0.021	0.006	15.687	-0.003	-0.003	0.000	0.000	0.000	0.000
41	X	55	ALA	0	0.036	0.035	19.848	-0.023	-0.023	0.000	0.000	0.000	0.000
42	X	56	PRO	0	0.040	0.022	20.181	-0.006	-0.006	0.000	0.000	0.000	0.000
43	X	57	GLU	-1	-0.859	-0.937	20.589	-0.094	-0.094	0.000	0.000	0.000	0.000
44	X	58	SER	0	-0.066	-0.041	19.479	0.014	0.014	0.000	0.000	0.000	0.000
45	X	59	VAL	0	-0.054	-0.032	15.240	0.000	0.000	0.000	0.000	0.000	0.000
46	X	60	LEU	0	-0.004	-0.003	17.396	-0.033	-0.033	0.000	0.000	0.000	0.000
47	X	61	MET	0	-0.072	-0.043	19.422	0.022	0.022	0.000	0.000	0.000	0.000
48	X	62	GLN	0	0.000	0.030	17.240	0.021	0.021	0.000	0.000	0.000	0.000
49	X	63	ASP	-1	-0.837	-0.912	16.580	-0.149	-0.149	0.000	0.000	0.000	0.000
50	X	64	GLY	0	-0.001	-0.014	12.709	0.035	0.035	0.000	0.000	0.000	0.000
51	X	65	ALA	0	-0.052	-0.027	9.899	0.004	0.004	0.000	0.000	0.000	0.000
52	X	66	PHE	0	0.001	0.001	2.528	-2.834	-0.661	1.589	-1.225	-2.537	-0.009
53	X	67	SER	0	-0.016	-0.018	4.561	-0.425	-0.238	-0.001	-0.067	-0.119	0.000
54	X	68	LEU	0	0.019	0.020	2.237	-2.726	-0.224	7.268	-3.904	-5.866	-0.022
55	X	69	THR	0	-0.022	-0.060	1.830	-21.199	-27.758	17.375	-6.135	-4.681	0.043
56	X	70	ALA	0	0.039	0.024	4.109	-1.975	-1.658	0.011	-0.120	-0.207	0.002
57	X	81	ALA	0	-0.061	-0.047	6.145	0.263	0.263	0.000	0.000	0.000	0.000
58	X	82	LEU	0	0.000	0.015	7.141	-0.537	-0.537	0.000	0.000	0.000	0.000
59	X	83	ARG	1	0.843	0.885	7.140	1.644	1.644	0.000	0.000	0.000	0.000
60	X	84	THR	0	-0.026	-0.004	6.603	0.349	0.349	0.000	0.000	0.000	0.000
61	X	85	LEU	0	-0.007	0.032	6.707	0.054	0.054	0.000	0.000	0.000	0.000
62	X	86	HIS	0	-0.011	-0.032	9.667	0.197	0.197	0.000	0.000	0.000	0.000
63	X	87	GLY	0	0.026	0.010	12.689	-0.065	-0.065	0.000	0.000	0.000	0.000
64	X	88	VAL	0	0.014	0.010	15.097	0.071	0.071	0.000	0.000	0.000	0.000
65	X	89	ILE	0	-0.008	0.001	12.263	-0.097	-0.097	0.000	0.000	0.000	0.000
66	X	90	THR	0	-0.035	-0.034	15.833	0.067	0.067	0.000	0.000	0.000	0.000
67	X	91	GLY	0	-0.003	-0.009	16.664	0.035	0.035	0.000	0.000	0.000	0.000
68	X	92	PHE	0	0.016	-0.004	15.391	-0.054	-0.054	0.000	0.000	0.000	0.000
69	X	93	LYS	1	0.837	0.913	15.989	0.413	0.413	0.000	0.000	0.000	0.000
70	X	94	HIS	0	0.056	0.033	16.466	-0.020	-0.020	0.000	0.000	0.000	0.000
71	X	95	LEU	0	-0.081	-0.045	14.645	-0.011	-0.011	0.000	0.000	0.000	0.000
72	X	96	SER	0	0.000	-0.003	17.857	0.000	0.000	0.000	0.000	0.000	0.000
73	X	97	SER	0	0.006	0.002	18.801	-0.002	-0.002	0.000	0.000	0.000	0.000
74	X	98	SER	0	0.000	0.024	17.928	-0.012	-0.012	0.000	0.000	0.000	0.000
75	X	99	GLN	0	0.016	0.014	20.952	-0.017	-0.017	0.000	0.000	0.000	0.000
76	X	100	ASP	-1	-0.887	-0.944	20.042	0.150	0.150	0.000	0.000	0.000	0.000
77	X	101	GLU	-1	-0.874	-0.912	14.249	0.168	0.168	0.000	0.000	0.000	0.000
78	X	102	ALA	0	-0.023	-0.011	16.829	-0.018	-0.018	0.000	0.000	0.000	0.000
79	X	103	ARG	1	0.901	0.943	13.125	0.162	0.162	0.000	0.000	0.000	0.000
80	X	104	TYR	0	0.001	-0.030	13.300	-0.007	-0.007	0.000	0.000	0.000	0.000
81	X	105	GLU	-1	-0.825	-0.907	11.862	-0.507	-0.507	0.000	0.000	0.000	0.000
82	X	106	VAL	0	-0.012	0.001	10.196	0.068	0.068	0.000	0.000	0.000	0.000
83	X	107	ARG	1	0.832	0.908	11.462	0.434	0.434	0.000	0.000	0.000	0.000
84	X	108	LEU	0	-0.025	0.001	9.113	0.065	0.065	0.000	0.000	0.000	0.000
85	X	109	GLU	-1	-0.817	-0.912	12.425	-0.645	-0.645	0.000	0.000	0.000	0.000
86	X	110	PRO	0	0.003	0.026	14.746	0.067	0.067	0.000	0.000	0.000	0.000
87	X	111	ARG	1	0.832	0.866	16.492	0.228	0.228	0.000	0.000	0.000	0.000
88	X	112	MET	0	0.000	0.008	19.968	0.013	0.013	0.000	0.000	0.000	0.000
89	X	113	ALA	0	0.016	0.005	18.879	0.014	0.014	0.000	0.000	0.000	0.000
90	X	114	LEU	0	-0.016	-0.013	20.939	0.021	0.021	0.000	0.000	0.000	0.000
91	X	115	LEU	0	0.002	0.009	23.564	0.024	0.024	0.000	0.000	0.000	0.000
92	X	116	THR	0	-0.011	-0.007	24.987	0.007	0.007	0.000	0.000	0.000	0.000
93	X	117	ARG	1	0.888	0.947	24.402	0.206	0.206	0.000	0.000	0.000	0.000
94	X	118	SER	0	-0.042	-0.042	28.178	0.016	0.016	0.000	0.000	0.000	0.000
95	X	119	ARG	1	0.820	0.893	30.894	0.177	0.177	0.000	0.000	0.000	0.000
96	X	120	GLN	0	-0.026	0.009	34.129	0.001	0.001	0.000	0.000	0.000	0.000
97	X	121	ASN	0	0.030	0.020	37.025	-0.013	-0.013	0.000	0.000	0.000	0.000
98	X	122	ALA	0	0.005	-0.009	38.728	0.005	0.005	0.000	0.000	0.000	0.000
99	X	123	ILE	0	-0.016	0.003	40.650	-0.005	-0.005	0.000	0.000	0.000	0.000
100	X	124	TYR	0	0.014	0.005	36.290	0.002	0.002	0.000	0.000	0.000	0.000
101	X	125	GLN	0	-0.010	-0.021	41.307	0.002	0.002	0.000	0.000	0.000	0.000
102	X	126	ASN	0	-0.009	-0.017	44.019	0.001	0.001	0.000	0.000	0.000	0.000
103	X	127	GLN	0	-0.036	-0.014	39.282	0.000	0.000	0.000	0.000	0.000	0.000
104	X	128	THR	0	0.022	0.005	37.987	-0.006	-0.006	0.000	0.000	0.000	0.000
105	X	129	VAL	0	0.024	0.005	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
106	X	130	PRO	0	0.050	0.011	32.651	-0.005	-0.005	0.000	0.000	0.000	0.000
107	X	131	GLN	0	0.057	0.059	33.167	-0.005	-0.005	0.000	0.000	0.000	0.000
108	X	132	ILE	0	0.004	0.016	34.736	0.002	0.002	0.000	0.000	0.000	0.000
109	X	133	VAL	0	0.003	0.001	28.875	-0.002	-0.002	0.000	0.000	0.000	0.000
110	X	134	GLU	-1	-0.799	-0.887	30.652	-0.122	-0.122	0.000	0.000	0.000	0.000
111	X	135	LYS	1	0.821	0.898	31.780	0.099	0.099	0.000	0.000	0.000	0.000
112	X	136	ILE	0	-0.022	-0.001	29.473	0.003	0.003	0.000	0.000	0.000	0.000
113	X	137	LEU	0	-0.004	-0.015	25.598	-0.003	-0.003	0.000	0.000	0.000	0.000
114	X	138	ARG	1	0.798	0.884	28.914	0.106	0.106	0.000	0.000	0.000	0.000
115	X	139	GLU	-1	-0.824	-0.872	31.329	-0.093	-0.093	0.000	0.000	0.000	0.000
116	X	140	ARG	1	0.923	0.955	30.173	0.143	0.143	0.000	0.000	0.000	0.000
117	X	141	HIS	0	-0.040	-0.026	26.773	-0.003	-0.003	0.000	0.000	0.000	0.000
118	X	142	GLN	0	-0.051	-0.007	27.237	-0.009	-0.009	0.000	0.000	0.000	0.000
119	X	143	MET	0	-0.018	0.006	22.318	0.004	0.004	0.000	0.000	0.000	0.000
120	X	144	ARG	1	0.926	0.930	26.434	0.056	0.056	0.000	0.000	0.000	0.000
121	X	145	GLY	0	-0.041	-0.005	27.562	0.015	0.015	0.000	0.000	0.000	0.000
122	X	146	GLN	0	-0.039	-0.032	23.379	0.018	0.018	0.000	0.000	0.000	0.000
123	X	147	ASP	-1	-0.737	-0.848	22.223	-0.132	-0.132	0.000	0.000	0.000	0.000
124	X	148	PHE	0	-0.037	-0.021	22.519	-0.033	-0.033	0.000	0.000	0.000	0.000
125	X	149	VAL	0	0.029	0.024	24.557	0.025	0.025	0.000	0.000	0.000	0.000
126	X	150	PHE	0	-0.020	-0.008	26.306	-0.026	-0.026	0.000	0.000	0.000	0.000
127	X	151	ASN	0	0.000	0.009	25.624	0.033	0.033	0.000	0.000	0.000	0.000
128	X	152	LEU	0	-0.043	-0.021	29.342	-0.009	-0.009	0.000	0.000	0.000	0.000
129	X	153	LYS	1	0.792	0.883	29.257	0.200	0.200	0.000	0.000	0.000	0.000
130	X	154	SER	0	-0.069	-0.043	34.614	0.011	0.011	0.000	0.000	0.000	0.000
131	X	155	GLU	-1	-0.931	-0.959	36.655	-0.098	-0.098	0.000	0.000	0.000	0.000
132	X	156	TYR	0	-0.082	-0.084	33.977	-0.007	-0.007	0.000	0.000	0.000	0.000
133	X	157	PRO	0	-0.005	-0.011	39.000	0.004	0.004	0.000	0.000	0.000	0.000
134	X	158	ALA	0	-0.006	-0.001	41.168	-0.006	-0.006	0.000	0.000	0.000	0.000
135	X	159	ARG	1	0.909	0.959	38.493	0.141	0.141	0.000	0.000	0.000	0.000
136	X	160	GLU	-1	-0.809	-0.903	43.262	-0.079	-0.079	0.000	0.000	0.000	0.000
137	X	161	GLN	0	0.002	0.000	44.606	0.003	0.003	0.000	0.000	0.000	0.000
138	X	162	VAL	0	-0.034	-0.013	38.440	-0.004	-0.004	0.000	0.000	0.000	0.000
139	X	163	MET	0	-0.026	0.001	41.014	0.001	0.001	0.000	0.000	0.000	0.000
140	X	164	GLN	0	-0.016	0.000	33.711	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	165	TYR	0	0.009	-0.020	38.290	0.009	0.009	0.000	0.000	0.000	0.000
142	X	166	GLY	0	0.049	0.031	37.838	-0.005	-0.005	0.000	0.000	0.000	0.000
143	X	167	GLU	-1	-0.799	-0.875	33.609	-0.180	-0.180	0.000	0.000	0.000	0.000
144	X	168	ASP	-1	-0.765	-0.868	28.738	-0.224	-0.224	0.000	0.000	0.000	0.000
145	X	169	ASP	-1	-0.705	-0.827	29.454	-0.168	-0.168	0.000	0.000	0.000	0.000
146	X	170	LEU	0	0.013	0.017	22.996	-0.002	-0.002	0.000	0.000	0.000	0.000
147	X	171	THR	0	-0.023	-0.017	27.396	-0.014	-0.014	0.000	0.000	0.000	0.000
148	X	172	PHE	0	-0.013	-0.003	29.565	0.000	0.000	0.000	0.000	0.000	0.000
149	X	173	VAL	0	0.014	0.001	27.438	0.004	0.004	0.000	0.000	0.000	0.000
150	X	174	SER	0	-0.019	-0.032	26.462	-0.010	-0.010	0.000	0.000	0.000	0.000
151	X	175	ARG	1	0.784	0.874	28.403	0.169	0.169	0.000	0.000	0.000	0.000
152	X	176	LEU	0	0.019	0.017	31.957	0.003	0.003	0.000	0.000	0.000	0.000
153	X	177	LEU	0	-0.014	-0.001	27.319	0.006	0.006	0.000	0.000	0.000	0.000
154	X	178	SER	0	-0.025	-0.012	29.689	0.002	0.002	0.000	0.000	0.000	0.000
155	X	179	GLU	-1	-0.811	-0.889	31.230	-0.161	-0.161	0.000	0.000	0.000	0.000
156	X	180	VAL	0	-0.070	-0.035	33.761	0.009	0.009	0.000	0.000	0.000	0.000
157	X	181	GLY	0	0.016	0.005	32.181	0.005	0.005	0.000	0.000	0.000	0.000
158	X	182	ILE	0	-0.026	0.011	28.445	-0.011	-0.011	0.000	0.000	0.000	0.000
159	X	183	TRP	0	-0.035	-0.022	21.920	-0.024	-0.024	0.000	0.000	0.000	0.000
160	X	184	PHE	0	0.036	0.012	21.076	0.023	0.023	0.000	0.000	0.000	0.000
161	X	185	ARG	1	0.826	0.885	17.726	0.363	0.363	0.000	0.000	0.000	0.000
162	X	186	PHE	0	0.003	-0.012	15.516	0.045	0.045	0.000	0.000	0.000	0.000
163	X	187	ALA	0	0.045	0.044	15.670	-0.056	-0.056	0.000	0.000	0.000	0.000
164	X	188	THR	0	-0.003	-0.016	12.285	0.000	0.000	0.000	0.000	0.000	0.000
165	X	189	ASP	-1	-0.745	-0.832	15.492	0.062	0.062	0.000	0.000	0.000	0.000
166	X	190	ALA	0	0.043	0.005	15.399	0.035	0.035	0.000	0.000	0.000	0.000
167	X	191	ARG	1	0.838	0.897	16.421	0.056	0.056	0.000	0.000	0.000	0.000
168	X	192	LEU	0	-0.010	-0.011	19.307	0.041	0.041	0.000	0.000	0.000	0.000
169	X	193	LYS	1	0.769	0.891	14.374	-0.272	-0.272	0.000	0.000	0.000	0.000
170	X	194	ILE	0	0.001	0.013	15.767	-0.023	-0.023	0.000	0.000	0.000	0.000
171	X	195	GLU	-1	-0.778	-0.870	15.112	-0.308	-0.308	0.000	0.000	0.000	0.000
172	X	196	VAL	0	-0.028	-0.019	16.658	0.047	0.047	0.000	0.000	0.000	0.000
173	X	197	ILE	0	0.005	0.002	19.082	-0.050	-0.050	0.000	0.000	0.000	0.000
174	X	198	GLU	-1	-0.793	-0.861	20.693	-0.264	-0.264	0.000	0.000	0.000	0.000
175	X	199	PHE	0	0.012	-0.008	23.004	-0.035	-0.035	0.000	0.000	0.000	0.000
176	X	200	TYR	0	-0.026	-0.024	22.679	0.038	0.038	0.000	0.000	0.000	0.000
177	X	201	ASP	-1	-0.689	-0.812	27.572	-0.191	-0.191	0.000	0.000	0.000	0.000
178	X	202	ASP	-1	-0.753	-0.829	29.076	-0.194	-0.194	0.000	0.000	0.000	0.000
179	X	203	GLN	0	0.039	-0.009	27.339	-0.016	-0.016	0.000	0.000	0.000	0.000
180	X	204	SER	0	-0.113	-0.078	27.029	-0.008	-0.008	0.000	0.000	0.000	0.000
181	X	205	GLY	0	0.039	-0.012	25.934	0.016	0.016	0.000	0.000	0.000	0.000
182	X	206	TYR	0	-0.054	-0.016	22.645	-0.029	-0.029	0.000	0.000	0.000	0.000
183	X	207	GLU	-1	-0.837	-0.895	17.320	-0.374	-0.374	0.000	0.000	0.000	0.000
184	X	208	ARG	1	0.841	0.897	20.767	0.205	0.205	0.000	0.000	0.000	0.000
185	X	209	GLY	0	0.082	0.015	20.022	0.032	0.032	0.000	0.000	0.000	0.000
186	X	210	LEU	0	-0.071	0.003	14.129	0.032	0.032	0.000	0.000	0.000	0.000
187	X	211	THR	0	0.020	-0.006	18.381	0.009	0.009	0.000	0.000	0.000	0.000
188	X	212	LEU	0	0.002	0.006	13.575	0.021	0.021	0.000	0.000	0.000	0.000
189	X	213	PRO	0	0.029	0.006	16.510	0.032	0.032	0.000	0.000	0.000	0.000
190	X	214	LEU	0	0.035	0.026	17.662	-0.084	-0.084	0.000	0.000	0.000	0.000
191	X	215	ARG	1	0.894	0.965	10.606	0.961	0.961	0.000	0.000	0.000	0.000
192	X	225	THR	0	0.059	0.031	10.350	0.071	0.071	0.000	0.000	0.000	0.000
193	X	226	GLU	-1	-0.818	-0.867	8.854	-1.479	-1.479	0.000	0.000	0.000	0.000
194	X	227	ALA	0	-0.010	-0.008	11.813	0.182	0.182	0.000	0.000	0.000	0.000
195	X	228	VAL	0	-0.022	0.006	12.850	-0.231	-0.231	0.000	0.000	0.000	0.000
196	X	229	TRP	0	0.064	0.011	10.650	0.103	0.103	0.000	0.000	0.000	0.000
197	X	230	GLY	0	0.045	0.028	17.023	-0.051	-0.051	0.000	0.000	0.000	0.000
198	X	231	LEU	0	-0.053	-0.010	18.571	-0.002	-0.002	0.000	0.000	0.000	0.000
199	X	232	ASN	0	0.010	0.010	20.154	0.073	0.073	0.000	0.000	0.000	0.000
200	X	233	THR	0	-0.006	-0.017	22.801	-0.022	-0.022	0.000	0.000	0.000	0.000
201	X	234	ALA	0	-0.029	-0.004	25.523	0.015	0.015	0.000	0.000	0.000	0.000
202	X	235	TYR	0	0.011	0.003	27.485	-0.013	-0.013	0.000	0.000	0.000	0.000
203	X	236	SER	0	0.007	0.010	30.665	0.010	0.010	0.000	0.000	0.000	0.000
204	X	237	VAL	0	0.024	0.015	33.173	0.006	0.006	0.000	0.000	0.000	0.000
205	X	292	SER	0	0.017	-0.001	42.816	-0.002	-0.002	0.000	0.000	0.000	0.000
206	X	293	GLY	0	0.040	0.000	43.896	0.001	0.001	0.000	0.000	0.000	0.000
207	X	294	ALA	0	0.004	0.011	44.539	-0.001	-0.001	0.000	0.000	0.000	0.000
208	X	295	PHE	0	0.046	0.016	36.565	-0.002	-0.002	0.000	0.000	0.000	0.000
209	X	296	TYR	0	0.081	0.044	38.410	-0.009	-0.009	0.000	0.000	0.000	0.000
210	X	297	ALA	0	-0.019	0.002	39.187	-0.008	-0.008	0.000	0.000	0.000	0.000
211	X	298	ARG	1	0.894	0.948	34.842	0.168	0.168	0.000	0.000	0.000	0.000
212	X	299	ILE	0	0.017	0.019	33.881	-0.010	-0.010	0.000	0.000	0.000	0.000
213	X	300	ARG	1	0.902	0.938	34.529	0.156	0.156	0.000	0.000	0.000	0.000
214	X	301	HIS	0	0.015	0.014	35.835	-0.005	-0.005	0.000	0.000	0.000	0.000
215	X	302	GLU	-1	-0.768	-0.879	32.282	-0.222	-0.222	0.000	0.000	0.000	0.000
216	X	303	ARG	1	0.832	0.918	30.706	0.229	0.229	0.000	0.000	0.000	0.000
217	X	304	TYR	0	0.042	0.029	31.241	-0.006	-0.006	0.000	0.000	0.000	0.000
218	X	305	LEU	0	0.000	-0.003	32.236	-0.006	-0.006	0.000	0.000	0.000	0.000
219	X	306	ASN	0	-0.067	-0.043	26.970	-0.036	-0.036	0.000	0.000	0.000	0.000
220	X	307	GLU	-1	-0.909	-0.957	27.739	-0.279	-0.279	0.000	0.000	0.000	0.000
221	X	308	GLN	0	-0.065	-0.015	29.159	0.000	0.000	0.000	0.000	0.000	0.000
222	X	309	ALA	0	-0.026	-0.031	28.452	0.010	0.010	0.000	0.000	0.000	0.000
223	X	310	ILE	0	0.057	0.038	22.871	-0.024	-0.024	0.000	0.000	0.000	0.000
224	X	311	LEU	0	-0.031	-0.023	22.308	0.005	0.005	0.000	0.000	0.000	0.000
225	X	312	LYS	1	0.859	0.920	18.937	0.450	0.450	0.000	0.000	0.000	0.000
226	X	313	GLY	0	0.020	0.010	17.196	0.073	0.073	0.000	0.000	0.000	0.000
227	X	314	GLN	0	-0.038	-0.025	13.256	0.024	0.024	0.000	0.000	0.000	0.000
228	X	315	SER	0	0.011	-0.019	10.883	0.087	0.087	0.000	0.000	0.000	0.000
229	X	316	THR	0	0.033	0.024	7.267	0.002	0.002	0.000	0.000	0.000	0.000
230	X	317	SER	0	-0.071	-0.052	7.230	-0.364	-0.364	0.000	0.000	0.000	0.000
231	X	318	SER	0	-0.014	-0.052	5.807	-0.288	-0.288	0.000	0.000	0.000	0.000
232	X	319	LEU	0	0.004	-0.005	6.687	-0.011	-0.011	0.000	0.000	0.000	0.000
233	X	320	LEU	0	-0.031	0.000	9.881	0.162	0.162	0.000	0.000	0.000	0.000
234	X	321	MET	0	0.037	0.025	10.288	-0.271	-0.271	0.000	0.000	0.000	0.000
235	X	322	PRO	0	-0.016	-0.013	12.869	0.121	0.121	0.000	0.000	0.000	0.000
236	X	323	GLY	0	0.002	0.004	16.092	0.038	0.038	0.000	0.000	0.000	0.000
237	X	324	LEU	0	-0.005	0.011	14.395	0.067	0.067	0.000	0.000	0.000	0.000
238	X	325	GLU	-1	-0.833	-0.897	18.387	-0.319	-0.319	0.000	0.000	0.000	0.000
239	X	326	ILE	0	-0.030	-0.017	15.954	-0.009	-0.009	0.000	0.000	0.000	0.000
240	X	327	LYS	1	0.863	0.925	19.525	0.320	0.320	0.000	0.000	0.000	0.000
241	X	328	VAL	0	-0.022	-0.011	19.265	-0.036	-0.036	0.000	0.000	0.000	0.000
242	X	329	GLN	0	-0.008	-0.005	21.228	0.034	0.034	0.000	0.000	0.000	0.000
243	X	330	GLY	0	-0.040	-0.014	22.555	0.025	0.025	0.000	0.000	0.000	0.000
244	X	331	ASP	-1	-0.894	-0.943	24.347	-0.181	-0.181	0.000	0.000	0.000	0.000
245	X	332	ASP	-1	-0.878	-0.945	25.554	-0.253	-0.253	0.000	0.000	0.000	0.000
246	X	333	ALA	0	-0.011	0.005	23.251	-0.016	-0.016	0.000	0.000	0.000	0.000
247	X	334	PRO	0	0.037	0.011	24.466	0.022	0.022	0.000	0.000	0.000	0.000
248	X	335	ALA	0	0.035	0.010	26.374	-0.016	-0.016	0.000	0.000	0.000	0.000
249	X	336	VAL	0	0.008	0.004	25.473	0.004	0.004	0.000	0.000	0.000	0.000
250	X	337	PHE	0	0.047	0.012	20.696	-0.007	-0.007	0.000	0.000	0.000	0.000
251	X	338	ARG	1	0.835	0.917	23.331	0.217	0.217	0.000	0.000	0.000	0.000
252	X	339	LYS	1	0.900	0.955	25.947	0.209	0.209	0.000	0.000	0.000	0.000
253	X	340	GLY	0	0.004	0.002	23.817	0.016	0.016	0.000	0.000	0.000	0.000
254	X	341	VAL	0	-0.045	-0.011	19.870	0.014	0.014	0.000	0.000	0.000	0.000
255	X	342	LEU	0	0.002	0.023	20.647	-0.024	-0.024	0.000	0.000	0.000	0.000
256	X	343	ILE	0	0.020	0.004	14.820	0.008	0.008	0.000	0.000	0.000	0.000
257	X	344	THR	0	0.056	0.014	18.304	-0.009	-0.009	0.000	0.000	0.000	0.000
258	X	345	GLY	0	0.026	0.003	15.998	0.027	0.027	0.000	0.000	0.000	0.000
259	X	346	VAL	0	-0.015	-0.002	10.519	0.018	0.018	0.000	0.000	0.000	0.000
260	X	347	THR	0	-0.006	-0.002	11.600	0.095	0.095	0.000	0.000	0.000	0.000
261	X	348	THR	0	0.003	-0.003	5.429	0.077	0.077	0.000	0.000	0.000	0.000
262	X	349	SER	0	-0.008	-0.015	6.648	0.449	0.449	0.000	0.000	0.000	0.000
263	X	350	ALA	0	0.021	0.016	3.267	-2.243	-1.057	0.581	-0.512	-1.255	0.003
264	X	351	ALA	0	0.003	0.013	5.192	-0.110	0.074	-0.001	-0.008	-0.175	0.000
265	X	352	ARG	1	0.835	0.905	6.072	0.075	0.075	0.000	0.000	0.000	0.000
266	X	353	ASP	-1	-0.907	-0.946	7.207	0.299	0.299	0.000	0.000	0.000	0.000
267	X	354	ARG	1	0.883	0.945	7.495	0.482	0.482	0.000	0.000	0.000	0.000
268	X	355	SER	0	-0.010	-0.008	3.556	-2.227	-1.505	0.015	-0.296	-0.441	-0.002
269	X	356	TYR	0	-0.051	-0.041	2.159	-4.684	-3.271	4.408	-2.121	-3.699	-0.016
270	X	357	GLU	-1	-0.864	-0.924	3.895	-0.534	-0.308	0.010	-0.069	-0.167	0.000
271	X	358	LEU	0	-0.076	-0.030	7.003	-0.254	-0.254	0.000	0.000	0.000	0.000
272	X	359	THR	0	0.042	0.021	9.008	0.317	0.317	0.000	0.000	0.000	0.000
273	X	360	PHE	0	-0.003	-0.008	12.602	-0.082	-0.082	0.000	0.000	0.000	0.000
274	X	361	THR	0	0.002	-0.009	14.821	0.082	0.082	0.000	0.000	0.000	0.000
275	X	362	ALA	0	-0.040	-0.016	18.156	-0.037	-0.037	0.000	0.000	0.000	0.000
276	X	363	ILE	0	0.012	0.034	20.643	0.029	0.029	0.000	0.000	0.000	0.000
277	X	364	PRO	0	0.004	-0.014	23.876	-0.016	-0.016	0.000	0.000	0.000	0.000
278	X	365	TYR	0	-0.079	-0.061	25.476	-0.003	-0.003	0.000	0.000	0.000	0.000
279	X	366	SER	0	-0.033	-0.028	26.890	0.023	0.023	0.000	0.000	0.000	0.000
280	X	367	GLU	-1	-0.823	-0.869	30.467	-0.184	-0.184	0.000	0.000	0.000	0.000
281	X	368	ARG	1	0.914	0.951	33.280	0.190	0.190	0.000	0.000	0.000	0.000
282	X	369	TYR	0	-0.051	-0.036	29.205	0.010	0.010	0.000	0.000	0.000	0.000
283	X	370	GLY	0	0.061	0.039	28.946	-0.002	-0.002	0.000	0.000	0.000	0.000
284	X	371	TYR	0	-0.001	0.000	23.030	0.002	0.002	0.000	0.000	0.000	0.000
285	X	372	ARG	1	0.714	0.825	26.814	0.260	0.260	0.000	0.000	0.000	0.000
286	X	373	PRO	0	0.033	0.042	26.210	-0.019	-0.019	0.000	0.000	0.000	0.000
287	X	374	ALA	0	0.038	0.017	26.923	0.028	0.028	0.000	0.000	0.000	0.000
288	X	375	LEU	0	-0.043	-0.022	28.876	0.002	0.002	0.000	0.000	0.000	0.000
289	X	376	ILE	0	0.028	0.016	27.575	-0.001	-0.001	0.000	0.000	0.000	0.000
290	X	377	PRO	0	-0.022	-0.009	31.556	0.012	0.012	0.000	0.000	0.000	0.000
291	X	378	ARG	1	0.756	0.815	35.081	0.145	0.145	0.000	0.000	0.000	0.000
292	X	379	PRO	0	-0.022	0.013	36.678	0.000	0.000	0.000	0.000	0.000	0.000
293	X	380	VAL	0	0.015	-0.006	38.778	0.006	0.006	0.000	0.000	0.000	0.000
294	X	381	MET	0	-0.048	-0.007	41.186	0.003	0.003	0.000	0.000	0.000	0.000
295	X	382	ALA	0	-0.002	-0.003	44.911	0.005	0.005	0.000	0.000	0.000	0.000
296	X	383	GLY	0	-0.031	-0.008	47.031	0.001	0.001	0.000	0.000	0.000	0.000
297	X	384	THR	0	-0.067	-0.066	50.032	0.002	0.002	0.000	0.000	0.000	0.000
298	X	385	LEU	0	0.024	0.017	45.761	0.000	0.000	0.000	0.000	0.000	0.000
299	X	386	PRO	0	-0.031	-0.005	50.043	0.003	0.003	0.000	0.000	0.000	0.000
300	X	387	ALA	0	0.032	0.009	51.323	-0.002	-0.002	0.000	0.000	0.000	0.000
301	X	388	ARG	1	0.893	0.928	53.324	0.060	0.060	0.000	0.000	0.000	0.000
302	X	389	VAL	0	0.009	0.002	55.372	-0.002	-0.002	0.000	0.000	0.000	0.000
303	X	390	THR	0	-0.037	-0.012	54.413	0.002	0.002	0.000	0.000	0.000	0.000
304	X	391	SER	0	0.048	0.006	57.800	0.000	0.000	0.000	0.000	0.000	0.000
305	X	392	THR	0	0.025	0.002	56.451	-0.001	-0.001	0.000	0.000	0.000	0.000
306	X	393	VAL	0	0.117	0.073	58.182	0.001	0.001	0.000	0.000	0.000	0.000
307	X	394	LYS	1	0.727	0.829	60.698	0.037	0.037	0.000	0.000	0.000	0.000
308	X	395	ASN	0	0.023	0.008	60.533	0.001	0.001	0.000	0.000	0.000	0.000
309	X	396	ASP	-1	-0.806	-0.869	62.074	-0.041	-0.041	0.000	0.000	0.000	0.000
310	X	397	ILE	0	-0.021	-0.025	63.748	0.002	0.002	0.000	0.000	0.000	0.000
311	X	398	TYR	0	0.007	0.002	65.147	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	399	ALA	0	0.014	-0.003	61.997	-0.001	-0.001	0.000	0.000	0.000	0.000
313	X	400	HIS	0	-0.029	0.017	55.644	0.001	0.001	0.000	0.000	0.000	0.000
314	X	401	ILE	0	-0.026	-0.005	58.652	-0.003	-0.003	0.000	0.000	0.000	0.000
315	X	402	ASP	-1	-0.814	-0.899	56.896	-0.059	-0.059	0.000	0.000	0.000	0.000
316	X	403	LYS	1	0.933	0.958	59.659	0.046	0.046	0.000	0.000	0.000	0.000
317	X	404	ASP	-1	-0.827	-0.897	57.191	-0.065	-0.065	0.000	0.000	0.000	0.000
318	X	405	GLY	0	-0.028	-0.006	60.290	-0.001	-0.001	0.000	0.000	0.000	0.000
319	X	406	ARG	1	0.770	0.873	52.046	0.070	0.070	0.000	0.000	0.000	0.000
320	X	407	TYR	0	0.012	-0.006	57.354	0.002	0.002	0.000	0.000	0.000	0.000
321	X	408	ARG	1	0.871	0.933	51.484	0.058	0.058	0.000	0.000	0.000	0.000
322	X	409	VAL	0	-0.042	-0.007	51.842	0.003	0.003	0.000	0.000	0.000	0.000
323	X	410	ASN	0	0.035	-0.003	49.520	-0.002	-0.002	0.000	0.000	0.000	0.000
324	X	411	LEU	0	-0.008	-0.006	46.442	0.002	0.002	0.000	0.000	0.000	0.000
325	X	412	ASP	-1	-0.847	-0.918	46.062	-0.082	-0.082	0.000	0.000	0.000	0.000
326	X	413	PHE	0	-0.085	-0.043	48.296	0.004	0.004	0.000	0.000	0.000	0.000
327	X	414	ASP	-1	-0.816	-0.873	49.112	-0.065	-0.065	0.000	0.000	0.000	0.000
328	X	415	ARG	1	0.791	0.846	45.385	0.073	0.073	0.000	0.000	0.000	0.000
329	X	416	ASP	-1	-0.839	-0.873	42.144	-0.085	-0.085	0.000	0.000	0.000	0.000
330	X	417	THR	0	-0.073	-0.064	41.159	-0.005	-0.005	0.000	0.000	0.000	0.000
331	X	418	TRP	0	-0.005	-0.008	40.731	-0.011	-0.011	0.000	0.000	0.000	0.000
332	X	419	LYS	1	0.805	0.899	34.229	0.143	0.143	0.000	0.000	0.000	0.000
333	X	420	PRO	0	0.040	0.004	40.566	0.002	0.002	0.000	0.000	0.000	0.000
334	X	421	GLY	0	-0.029	-0.006	42.686	-0.002	-0.002	0.000	0.000	0.000	0.000
335	X	422	TYR	0	-0.120	-0.074	38.539	0.000	0.000	0.000	0.000	0.000	0.000
336	X	423	GLU	-1	-0.772	-0.899	43.626	-0.077	-0.077	0.000	0.000	0.000	0.000
337	X	424	SER	0	-0.088	-0.031	46.185	0.004	0.004	0.000	0.000	0.000	0.000
338	X	425	LEU	0	0.001	0.005	47.116	-0.003	-0.003	0.000	0.000	0.000	0.000
339	X	426	TRP	0	0.003	-0.012	49.458	0.005	0.005	0.000	0.000	0.000	0.000
340	X	427	VAL	0	0.007	0.006	51.645	-0.003	-0.003	0.000	0.000	0.000	0.000
341	X	428	ARG	1	0.885	0.940	53.894	0.070	0.070	0.000	0.000	0.000	0.000
342	X	444	LEU	0	0.023	0.012	65.482	0.000	0.000	0.000	0.000	0.000	0.000
343	X	445	LEU	0	0.017	0.006	63.507	-0.002	-0.002	0.000	0.000	0.000	0.000
344	X	446	ALA	0	-0.017	-0.011	62.057	0.001	0.001	0.000	0.000	0.000	0.000
345	X	447	GLY	0	0.066	0.042	60.879	0.000	0.000	0.000	0.000	0.000	0.000
346	X	448	THR	0	-0.049	-0.014	60.994	0.000	0.000	0.000	0.000	0.000	0.000
347	X	449	GLU	-1	-0.783	-0.873	57.027	-0.061	-0.061	0.000	0.000	0.000	0.000
348	X	450	VAL	0	-0.033	-0.022	55.580	0.002	0.002	0.000	0.000	0.000	0.000
349	X	451	SER	0	-0.030	-0.019	54.559	-0.001	-0.001	0.000	0.000	0.000	0.000
350	X	452	ILE	0	0.028	0.017	50.333	0.001	0.001	0.000	0.000	0.000	0.000
351	X	453	ALA	0	0.032	0.042	51.137	-0.002	-0.002	0.000	0.000	0.000	0.000
352	X	454	PHE	0	0.040	0.003	46.541	0.001	0.001	0.000	0.000	0.000	0.000
353	X	455	GLU	-1	-0.832	-0.895	49.685	-0.092	-0.092	0.000	0.000	0.000	0.000
354	X	456	GLU	-1	-0.876	-0.930	46.973	-0.118	-0.118	0.000	0.000	0.000	0.000
355	X	457	GLY	0	0.019	0.023	46.370	-0.005	-0.005	0.000	0.000	0.000	0.000
356	X	458	ASN	0	0.019	0.007	43.397	-0.009	-0.009	0.000	0.000	0.000	0.000
357	X	459	PRO	0	0.037	0.005	40.691	0.006	0.006	0.000	0.000	0.000	0.000
358	X	460	ASP	-1	-0.811	-0.882	41.662	-0.126	-0.126	0.000	0.000	0.000	0.000
359	X	461	ARG	1	0.728	0.831	44.878	0.110	0.110	0.000	0.000	0.000	0.000
360	X	462	PRO	0	0.017	0.018	47.620	0.002	0.002	0.000	0.000	0.000	0.000
361	X	463	TYR	0	-0.017	-0.020	50.185	0.002	0.002	0.000	0.000	0.000	0.000
362	X	464	ILE	0	-0.010	-0.010	53.973	-0.001	-0.001	0.000	0.000	0.000	0.000
363	X	465	ALA	0	-0.005	0.009	55.899	0.001	0.001	0.000	0.000	0.000	0.000
364	X	466	GLY	0	0.007	-0.006	57.689	0.001	0.001	0.000	0.000	0.000	0.000
365	X	467	VAL	0	0.031	0.012	58.768	0.000	0.000	0.000	0.000	0.000	0.000
366	X	468	LYS	1	0.826	0.922	55.771	0.066	0.066	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(X:15:HIS)