FMO DATABASE

FMODB ID: 6N1ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5827738.243244
FMO2-HF: Nuclear repulsion	5683077.801335
FMO2-HF: Total energy	-144660.441909
FMO2-MP2: Total energy	-145089.050483

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.
-30.205	-15.916	14.905	-10.079	-19.114	-0.015

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 : 0.001 / q_NPA : -0.011

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	0.058	0.029	3.801	-1.472	0.154	-0.026	-0.720	-0.880	0.003
4	X	18	LYS	1	0.902	0.954	6.438	-0.109	-0.109	0.000	0.000	0.000	0.000
5	X	19	ILE	0	0.076	0.038	10.050	-0.067	-0.067	0.000	0.000	0.000	0.000
6	X	20	ARG	1	0.903	0.949	12.857	0.075	0.075	0.000	0.000	0.000	0.000
7	X	21	GLY	0	0.019	0.009	16.210	-0.013	-0.013	0.000	0.000	0.000	0.000
8	X	22	LEU	0	-0.021	0.006	13.450	0.005	0.005	0.000	0.000	0.000	0.000
9	X	23	GLN	0	-0.024	-0.018	16.182	0.030	0.030	0.000	0.000	0.000	0.000
10	X	24	SER	0	-0.058	-0.064	16.093	0.029	0.029	0.000	0.000	0.000	0.000
11	X	25	PRO	0	-0.002	0.016	12.978	-0.014	-0.014	0.000	0.000	0.000	0.000
12	X	26	VAL	0	0.000	-0.007	7.984	-0.033	-0.033	0.000	0.000	0.000	0.000
13	X	27	ASP	-1	-0.900	-0.948	7.046	0.559	0.559	0.000	0.000	0.000	0.000
14	X	28	VAL	0	-0.006	0.002	2.942	-0.707	0.076	0.180	-0.167	-0.797	0.000
15	X	29	LEU	0	-0.025	0.011	5.232	0.514	0.514	0.000	0.000	0.000	0.000
16	X	30	THR	0	-0.038	-0.048	6.477	0.460	0.460	0.000	0.000	0.000	0.000
17	X	31	PHE	0	-0.001	-0.009	2.851	-3.335	-1.167	1.117	-0.679	-2.605	0.003
18	X	32	GLU	-1	-0.892	-0.932	7.358	-0.528	-0.528	0.000	0.000	0.000	0.000
19	X	33	GLY	0	-0.023	-0.020	9.219	0.042	0.042	0.000	0.000	0.000	0.000
20	X	34	ARG	1	0.835	0.890	10.110	0.501	0.501	0.000	0.000	0.000	0.000
21	X	35	GLU	-1	-0.748	-0.813	9.676	-1.519	-1.519	0.000	0.000	0.000	0.000
22	X	36	GLN	0	-0.003	-0.011	14.031	-0.022	-0.022	0.000	0.000	0.000	0.000
23	X	37	LEU	0	-0.004	0.012	17.504	0.017	0.017	0.000	0.000	0.000	0.000
24	X	38	SER	0	-0.031	-0.034	20.228	0.018	0.018	0.000	0.000	0.000	0.000
25	X	39	THR	0	-0.023	0.000	19.087	0.046	0.046	0.000	0.000	0.000	0.000
26	X	40	PRO	0	0.005	0.010	18.197	-0.041	-0.041	0.000	0.000	0.000	0.000
27	X	41	PHE	0	-0.039	-0.009	12.309	-0.025	-0.025	0.000	0.000	0.000	0.000
28	X	42	ARG	1	0.970	0.980	13.675	0.428	0.428	0.000	0.000	0.000	0.000
29	X	43	TYR	0	-0.088	-0.108	6.242	-0.237	-0.237	0.000	0.000	0.000	0.000
30	X	44	ASP	-1	-0.777	-0.845	10.666	-0.268	-0.268	0.000	0.000	0.000	0.000
31	X	45	ILE	0	0.006	-0.007	5.671	0.028	0.028	0.000	0.000	0.000	0.000
32	X	46	GLN	0	0.033	0.002	8.222	0.038	0.038	0.000	0.000	0.000	0.000
33	X	47	PHE	0	-0.062	-0.030	7.383	0.083	0.083	0.000	0.000	0.000	0.000
34	X	48	THR	0	0.064	0.047	9.121	0.009	0.009	0.000	0.000	0.000	0.000
35	X	49	SER	0	0.005	-0.008	11.191	-0.015	-0.015	0.000	0.000	0.000	0.000
36	X	50	SER	0	0.069	0.014	13.994	-0.001	-0.001	0.000	0.000	0.000	0.000
37	X	51	ASP	-1	-0.798	-0.846	17.033	0.101	0.101	0.000	0.000	0.000	0.000
38	X	52	LYS	1	0.891	0.962	18.084	-0.147	-0.147	0.000	0.000	0.000	0.000
39	X	53	ALA	0	-0.015	-0.014	20.486	-0.011	-0.011	0.000	0.000	0.000	0.000
40	X	54	ILE	0	0.001	0.021	15.489	-0.007	-0.007	0.000	0.000	0.000	0.000
41	X	55	ALA	0	0.016	0.014	19.610	-0.009	-0.009	0.000	0.000	0.000	0.000
42	X	56	PRO	0	0.039	0.012	19.986	-0.007	-0.007	0.000	0.000	0.000	0.000
43	X	57	GLU	-1	-0.880	-0.941	20.487	-0.020	-0.020	0.000	0.000	0.000	0.000
44	X	58	SER	0	-0.073	-0.031	19.340	0.003	0.003	0.000	0.000	0.000	0.000
45	X	59	VAL	0	-0.027	-0.028	15.287	-0.003	-0.003	0.000	0.000	0.000	0.000
46	X	60	LEU	0	-0.028	-0.015	17.295	-0.026	-0.026	0.000	0.000	0.000	0.000
47	X	61	MET	0	-0.062	-0.039	18.956	0.009	0.009	0.000	0.000	0.000	0.000
48	X	62	GLN	0	0.003	0.026	16.818	0.003	0.003	0.000	0.000	0.000	0.000
49	X	63	ASP	-1	-0.886	-0.944	15.722	-0.141	-0.141	0.000	0.000	0.000	0.000
50	X	64	GLY	0	0.000	-0.016	12.004	0.034	0.034	0.000	0.000	0.000	0.000
51	X	65	ALA	0	-0.042	-0.021	9.832	-0.014	-0.014	0.000	0.000	0.000	0.000
52	X	66	PHE	0	0.021	0.014	2.758	-2.276	-0.482	0.677	-0.756	-1.715	-0.006
53	X	67	SER	0	-0.038	-0.026	4.392	-0.008	0.242	-0.001	-0.082	-0.167	0.000
54	X	68	LEU	0	0.039	0.038	1.799	-5.264	-3.984	10.652	-4.899	-7.033	-0.025
55	X	69	THR	0	-0.018	-0.028	2.677	-9.443	-7.443	0.738	-0.692	-2.046	0.021
56	X	70	ALA	0	0.042	0.035	4.810	-0.683	-0.596	-0.001	-0.008	-0.079	0.000
57	X	81	ALA	0	-0.054	-0.045	6.490	0.341	0.341	0.000	0.000	0.000	0.000
58	X	82	LEU	0	-0.010	0.003	6.673	-0.220	-0.220	0.000	0.000	0.000	0.000
59	X	83	ARG	1	0.895	0.941	6.779	1.721	1.721	0.000	0.000	0.000	0.000
60	X	84	THR	0	-0.056	-0.041	6.110	-0.192	-0.192	0.000	0.000	0.000	0.000
61	X	85	LEU	0	-0.002	0.016	6.965	0.045	0.045	0.000	0.000	0.000	0.000
62	X	86	HIS	0	-0.004	-0.016	9.544	0.129	0.129	0.000	0.000	0.000	0.000
63	X	87	GLY	0	0.048	0.016	12.715	-0.033	-0.033	0.000	0.000	0.000	0.000
64	X	88	VAL	0	0.007	0.012	14.655	0.043	0.043	0.000	0.000	0.000	0.000
65	X	89	ILE	0	-0.024	-0.005	11.765	-0.053	-0.053	0.000	0.000	0.000	0.000
66	X	90	THR	0	-0.023	-0.010	15.384	0.041	0.041	0.000	0.000	0.000	0.000
67	X	91	GLY	0	-0.008	-0.013	16.245	0.021	0.021	0.000	0.000	0.000	0.000
68	X	92	PHE	0	0.015	0.000	15.570	-0.019	-0.019	0.000	0.000	0.000	0.000
69	X	93	LYS	1	0.933	0.971	16.043	0.110	0.110	0.000	0.000	0.000	0.000
70	X	94	HIS	0	0.051	0.022	16.382	-0.002	-0.002	0.000	0.000	0.000	0.000
71	X	95	LEU	0	-0.088	-0.042	14.264	-0.006	-0.006	0.000	0.000	0.000	0.000
72	X	96	SER	0	0.005	-0.003	17.877	-0.002	-0.002	0.000	0.000	0.000	0.000
73	X	97	SER	0	-0.003	-0.008	18.571	0.009	0.009	0.000	0.000	0.000	0.000
74	X	98	SER	0	0.000	0.014	18.632	-0.015	-0.015	0.000	0.000	0.000	0.000
75	X	99	GLN	0	-0.025	-0.023	21.036	-0.018	-0.018	0.000	0.000	0.000	0.000
76	X	100	ASP	-1	-0.890	-0.961	20.073	0.205	0.205	0.000	0.000	0.000	0.000
77	X	101	GLU	-1	-0.945	-0.963	14.413	0.360	0.360	0.000	0.000	0.000	0.000
78	X	102	ALA	0	-0.019	0.006	16.359	-0.023	-0.023	0.000	0.000	0.000	0.000
79	X	103	ARG	1	0.907	0.965	12.800	-0.118	-0.118	0.000	0.000	0.000	0.000
80	X	104	TYR	0	0.006	-0.031	12.818	-0.038	-0.038	0.000	0.000	0.000	0.000
81	X	105	GLU	-1	-0.934	-0.985	11.731	-0.060	-0.060	0.000	0.000	0.000	0.000
82	X	106	VAL	0	-0.001	0.010	10.177	-0.003	-0.003	0.000	0.000	0.000	0.000
83	X	107	ARG	1	0.818	0.920	11.384	0.242	0.242	0.000	0.000	0.000	0.000
84	X	108	LEU	0	-0.042	-0.011	9.254	0.019	0.019	0.000	0.000	0.000	0.000
85	X	109	GLU	-1	-0.880	-0.963	12.319	-0.390	-0.390	0.000	0.000	0.000	0.000
86	X	110	PRO	0	0.018	0.035	15.117	0.032	0.032	0.000	0.000	0.000	0.000
87	X	111	ARG	1	0.881	0.905	16.749	0.228	0.228	0.000	0.000	0.000	0.000
88	X	112	MET	0	0.007	0.024	20.136	0.010	0.010	0.000	0.000	0.000	0.000
89	X	113	ALA	0	0.022	0.014	19.312	0.015	0.015	0.000	0.000	0.000	0.000
90	X	114	LEU	0	0.000	-0.011	21.013	0.022	0.022	0.000	0.000	0.000	0.000
91	X	115	LEU	0	-0.005	0.002	23.385	0.020	0.020	0.000	0.000	0.000	0.000
92	X	116	THR	0	-0.004	-0.004	24.529	0.011	0.011	0.000	0.000	0.000	0.000
93	X	117	ARG	1	0.909	0.946	24.335	0.128	0.128	0.000	0.000	0.000	0.000
94	X	118	SER	0	-0.059	-0.019	27.827	0.013	0.013	0.000	0.000	0.000	0.000
95	X	119	ARG	1	0.956	0.981	31.113	0.111	0.111	0.000	0.000	0.000	0.000
96	X	120	GLN	0	-0.023	-0.001	33.965	0.003	0.003	0.000	0.000	0.000	0.000
97	X	121	ASN	0	0.021	0.012	37.164	-0.010	-0.010	0.000	0.000	0.000	0.000
98	X	122	ALA	0	-0.014	-0.012	38.907	0.004	0.004	0.000	0.000	0.000	0.000
99	X	123	ILE	0	0.005	0.014	40.872	-0.005	-0.005	0.000	0.000	0.000	0.000
100	X	124	TYR	0	-0.017	-0.002	36.247	0.002	0.002	0.000	0.000	0.000	0.000
101	X	125	GLN	0	0.019	-0.011	41.781	0.001	0.001	0.000	0.000	0.000	0.000
102	X	126	ASN	0	-0.006	-0.016	44.089	0.000	0.000	0.000	0.000	0.000	0.000
103	X	127	GLN	0	-0.036	-0.014	39.394	-0.001	-0.001	0.000	0.000	0.000	0.000
104	X	128	THR	0	0.046	0.046	37.718	-0.004	-0.004	0.000	0.000	0.000	0.000
105	X	129	VAL	0	0.021	-0.004	33.463	0.001	0.001	0.000	0.000	0.000	0.000
106	X	130	PRO	0	0.056	0.017	32.794	-0.003	-0.003	0.000	0.000	0.000	0.000
107	X	131	GLN	0	0.040	0.035	33.321	-0.002	-0.002	0.000	0.000	0.000	0.000
108	X	132	ILE	0	0.024	0.021	35.009	0.002	0.002	0.000	0.000	0.000	0.000
109	X	133	VAL	0	-0.002	0.000	29.119	0.000	0.000	0.000	0.000	0.000	0.000
110	X	134	GLU	-1	-0.810	-0.892	30.778	-0.118	-0.118	0.000	0.000	0.000	0.000
111	X	135	LYS	1	0.810	0.903	31.836	0.086	0.086	0.000	0.000	0.000	0.000
112	X	136	ILE	0	-0.025	-0.003	29.950	0.004	0.004	0.000	0.000	0.000	0.000
113	X	137	LEU	0	-0.010	-0.014	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
114	X	138	ARG	1	0.807	0.872	29.155	0.106	0.106	0.000	0.000	0.000	0.000
115	X	139	GLU	-1	-0.870	-0.927	31.335	-0.079	-0.079	0.000	0.000	0.000	0.000
116	X	140	ARG	1	0.919	0.964	31.050	0.100	0.100	0.000	0.000	0.000	0.000
117	X	141	HIS	0	-0.056	-0.055	26.786	-0.001	-0.001	0.000	0.000	0.000	0.000
118	X	142	GLN	0	-0.035	0.005	27.101	-0.006	-0.006	0.000	0.000	0.000	0.000
119	X	143	MET	0	-0.002	0.017	23.877	-0.004	-0.004	0.000	0.000	0.000	0.000
120	X	144	ARG	1	0.936	0.942	26.465	0.074	0.074	0.000	0.000	0.000	0.000
121	X	145	GLY	0	-0.052	-0.006	28.063	0.009	0.009	0.000	0.000	0.000	0.000
122	X	146	GLN	0	-0.006	-0.016	23.694	0.008	0.008	0.000	0.000	0.000	0.000
123	X	147	ASP	-1	-0.793	-0.900	22.309	-0.155	-0.155	0.000	0.000	0.000	0.000
124	X	148	PHE	0	-0.034	-0.018	22.463	-0.023	-0.023	0.000	0.000	0.000	0.000
125	X	149	VAL	0	0.052	0.032	24.484	0.019	0.019	0.000	0.000	0.000	0.000
126	X	150	PHE	0	-0.011	-0.005	26.192	-0.020	-0.020	0.000	0.000	0.000	0.000
127	X	151	ASN	0	-0.014	-0.005	25.715	0.026	0.026	0.000	0.000	0.000	0.000
128	X	152	LEU	0	-0.053	-0.018	29.538	-0.010	-0.010	0.000	0.000	0.000	0.000
129	X	153	LYS	1	0.914	0.956	31.954	0.169	0.169	0.000	0.000	0.000	0.000
130	X	154	SER	0	-0.049	-0.023	34.417	0.012	0.012	0.000	0.000	0.000	0.000
131	X	155	GLU	-1	-0.935	-0.955	36.516	-0.098	-0.098	0.000	0.000	0.000	0.000
132	X	156	TYR	0	-0.095	-0.100	33.735	-0.001	-0.001	0.000	0.000	0.000	0.000
133	X	157	PRO	0	0.004	-0.004	39.193	0.004	0.004	0.000	0.000	0.000	0.000
134	X	158	ALA	0	0.012	0.009	41.271	-0.004	-0.004	0.000	0.000	0.000	0.000
135	X	159	ARG	1	0.902	0.947	38.339	0.116	0.116	0.000	0.000	0.000	0.000
136	X	160	GLU	-1	-0.833	-0.907	43.719	-0.067	-0.067	0.000	0.000	0.000	0.000
137	X	161	GLN	0	0.066	0.044	44.933	0.003	0.003	0.000	0.000	0.000	0.000
138	X	162	VAL	0	-0.026	-0.004	38.590	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	163	MET	0	-0.007	0.006	41.364	0.001	0.001	0.000	0.000	0.000	0.000
140	X	164	GLN	0	-0.042	-0.020	33.870	-0.004	-0.004	0.000	0.000	0.000	0.000
141	X	165	TYR	0	0.024	-0.013	38.661	0.006	0.006	0.000	0.000	0.000	0.000
142	X	166	GLY	0	0.001	0.005	38.026	-0.003	-0.003	0.000	0.000	0.000	0.000
143	X	167	GLU	-1	-0.786	-0.861	33.944	-0.137	-0.137	0.000	0.000	0.000	0.000
144	X	168	ASP	-1	-0.852	-0.889	28.820	-0.161	-0.161	0.000	0.000	0.000	0.000
145	X	169	ASP	-1	-0.746	-0.881	29.564	-0.129	-0.129	0.000	0.000	0.000	0.000
146	X	170	LEU	0	0.008	0.013	23.277	-0.006	-0.006	0.000	0.000	0.000	0.000
147	X	171	THR	0	-0.022	-0.042	27.596	-0.014	-0.014	0.000	0.000	0.000	0.000
148	X	172	PHE	0	-0.025	0.000	29.776	-0.002	-0.002	0.000	0.000	0.000	0.000
149	X	173	VAL	0	0.029	0.005	27.944	0.001	0.001	0.000	0.000	0.000	0.000
150	X	174	SER	0	-0.019	-0.029	26.721	-0.010	-0.010	0.000	0.000	0.000	0.000
151	X	175	ARG	1	0.776	0.859	28.702	0.130	0.130	0.000	0.000	0.000	0.000
152	X	176	LEU	0	-0.017	0.000	32.130	0.003	0.003	0.000	0.000	0.000	0.000
153	X	177	LEU	0	-0.006	-0.007	27.537	0.003	0.003	0.000	0.000	0.000	0.000
154	X	178	SER	0	-0.007	0.012	29.735	0.000	0.000	0.000	0.000	0.000	0.000
155	X	179	GLU	-1	-0.875	-0.967	31.196	-0.138	-0.138	0.000	0.000	0.000	0.000
156	X	180	VAL	0	-0.081	-0.039	33.488	0.008	0.008	0.000	0.000	0.000	0.000
157	X	181	GLY	0	-0.033	-0.004	31.617	0.001	0.001	0.000	0.000	0.000	0.000
158	X	182	ILE	0	-0.025	0.005	28.403	-0.008	-0.008	0.000	0.000	0.000	0.000
159	X	183	TRP	0	-0.036	-0.030	22.130	-0.018	-0.018	0.000	0.000	0.000	0.000
160	X	184	PHE	0	0.043	0.020	21.158	0.012	0.012	0.000	0.000	0.000	0.000
161	X	185	ARG	1	0.941	0.989	17.608	0.404	0.404	0.000	0.000	0.000	0.000
162	X	186	PHE	0	0.002	-0.002	15.445	0.043	0.043	0.000	0.000	0.000	0.000
163	X	187	ALA	0	0.038	0.038	15.497	-0.064	-0.064	0.000	0.000	0.000	0.000
164	X	188	THR	0	-0.019	-0.020	11.932	0.019	0.019	0.000	0.000	0.000	0.000
165	X	189	ASP	-1	-0.805	-0.876	15.200	-0.073	-0.073	0.000	0.000	0.000	0.000
166	X	190	ALA	0	0.003	-0.024	15.628	0.023	0.023	0.000	0.000	0.000	0.000
167	X	191	ARG	1	0.908	0.942	16.643	0.081	0.081	0.000	0.000	0.000	0.000
168	X	192	LEU	0	-0.064	-0.032	19.370	0.030	0.030	0.000	0.000	0.000	0.000
169	X	193	LYS	1	0.864	0.948	13.892	-0.127	-0.127	0.000	0.000	0.000	0.000
170	X	194	ILE	0	0.026	0.019	16.131	-0.006	-0.006	0.000	0.000	0.000	0.000
171	X	195	GLU	-1	-0.833	-0.907	14.969	-0.312	-0.312	0.000	0.000	0.000	0.000
172	X	196	VAL	0	0.008	0.003	16.538	0.040	0.040	0.000	0.000	0.000	0.000
173	X	197	ILE	0	-0.015	-0.016	19.086	-0.043	-0.043	0.000	0.000	0.000	0.000
174	X	198	GLU	-1	-0.865	-0.908	20.607	-0.270	-0.270	0.000	0.000	0.000	0.000
175	X	199	PHE	0	-0.012	-0.020	22.970	-0.025	-0.025	0.000	0.000	0.000	0.000
176	X	200	TYR	0	-0.023	-0.049	22.513	0.021	0.021	0.000	0.000	0.000	0.000
177	X	201	ASP	-1	-0.724	-0.830	27.567	-0.177	-0.177	0.000	0.000	0.000	0.000
178	X	202	ASP	-1	-0.825	-0.895	29.610	-0.188	-0.188	0.000	0.000	0.000	0.000
179	X	203	GLN	0	0.031	-0.009	27.615	-0.009	-0.009	0.000	0.000	0.000	0.000
180	X	204	SER	0	-0.108	-0.056	27.289	-0.010	-0.010	0.000	0.000	0.000	0.000
181	X	205	GLY	0	0.029	0.004	25.839	0.005	0.005	0.000	0.000	0.000	0.000
182	X	206	TYR	0	-0.082	-0.035	22.688	-0.024	-0.024	0.000	0.000	0.000	0.000
183	X	207	GLU	-1	-0.901	-0.941	18.036	-0.437	-0.437	0.000	0.000	0.000	0.000
184	X	208	ARG	1	0.930	0.981	20.489	0.221	0.221	0.000	0.000	0.000	0.000
185	X	209	GLY	0	0.109	0.013	20.636	0.019	0.019	0.000	0.000	0.000	0.000
186	X	210	LEU	0	-0.080	-0.002	14.010	0.027	0.027	0.000	0.000	0.000	0.000
187	X	211	THR	0	0.008	-0.011	18.460	0.030	0.030	0.000	0.000	0.000	0.000
188	X	212	LEU	0	0.027	0.020	13.703	0.004	0.004	0.000	0.000	0.000	0.000
189	X	213	PRO	0	0.022	0.011	16.598	0.038	0.038	0.000	0.000	0.000	0.000
190	X	214	LEU	0	0.071	0.036	17.942	-0.013	-0.013	0.000	0.000	0.000	0.000
191	X	215	ARG	1	0.879	0.984	11.048	0.900	0.900	0.000	0.000	0.000	0.000
192	X	225	THR	0	0.037	0.019	11.223	0.045	0.045	0.000	0.000	0.000	0.000
193	X	226	GLU	-1	-0.867	-0.949	8.665	-1.613	-1.613	0.000	0.000	0.000	0.000
194	X	227	ALA	0	-0.008	-0.010	11.732	0.176	0.176	0.000	0.000	0.000	0.000
195	X	228	VAL	0	0.018	0.025	12.832	-0.196	-0.196	0.000	0.000	0.000	0.000
196	X	229	TRP	0	0.032	-0.006	10.980	0.097	0.097	0.000	0.000	0.000	0.000
197	X	230	GLY	0	0.068	0.039	17.000	-0.046	-0.046	0.000	0.000	0.000	0.000
198	X	231	LEU	0	-0.055	-0.021	18.610	-0.001	-0.001	0.000	0.000	0.000	0.000
199	X	232	ASN	0	-0.024	-0.010	20.375	0.059	0.059	0.000	0.000	0.000	0.000
200	X	233	THR	0	-0.002	0.000	23.207	-0.022	-0.022	0.000	0.000	0.000	0.000
201	X	234	ALA	0	0.013	0.011	25.885	0.010	0.010	0.000	0.000	0.000	0.000
202	X	235	TYR	0	0.001	-0.002	27.925	-0.012	-0.012	0.000	0.000	0.000	0.000
203	X	236	SER	0	0.014	0.014	31.139	0.010	0.010	0.000	0.000	0.000	0.000
204	X	237	VAL	0	-0.016	0.001	33.396	0.003	0.003	0.000	0.000	0.000	0.000
205	X	292	SER	0	0.010	0.005	42.252	-0.002	-0.002	0.000	0.000	0.000	0.000
206	X	293	GLY	0	0.088	0.007	43.849	0.000	0.000	0.000	0.000	0.000	0.000
207	X	294	ALA	0	-0.022	-0.012	44.447	0.000	0.000	0.000	0.000	0.000	0.000
208	X	295	PHE	0	0.005	0.028	37.172	0.002	0.002	0.000	0.000	0.000	0.000
209	X	296	TYR	0	0.087	0.039	38.774	-0.005	-0.005	0.000	0.000	0.000	0.000
210	X	297	ALA	0	-0.018	-0.013	39.715	-0.006	-0.006	0.000	0.000	0.000	0.000
211	X	298	ARG	1	0.956	0.985	35.702	0.149	0.149	0.000	0.000	0.000	0.000
212	X	299	ILE	0	0.015	0.002	34.140	-0.008	-0.008	0.000	0.000	0.000	0.000
213	X	300	ARG	1	0.933	0.962	35.011	0.127	0.127	0.000	0.000	0.000	0.000
214	X	301	HIS	0	0.012	0.019	36.492	-0.003	-0.003	0.000	0.000	0.000	0.000
215	X	302	GLU	-1	-0.788	-0.906	32.706	-0.195	-0.195	0.000	0.000	0.000	0.000
216	X	303	ARG	1	0.916	0.983	31.057	0.174	0.174	0.000	0.000	0.000	0.000
217	X	304	TYR	0	0.010	0.007	31.721	-0.003	-0.003	0.000	0.000	0.000	0.000
218	X	305	LEU	0	-0.037	-0.018	32.488	-0.004	-0.004	0.000	0.000	0.000	0.000
219	X	306	ASN	0	-0.074	-0.067	27.359	-0.031	-0.031	0.000	0.000	0.000	0.000
220	X	307	GLU	-1	-0.963	-0.969	27.964	-0.230	-0.230	0.000	0.000	0.000	0.000
221	X	308	GLN	0	-0.022	0.003	29.527	-0.002	-0.002	0.000	0.000	0.000	0.000
222	X	309	ALA	0	-0.016	-0.025	28.763	0.007	0.007	0.000	0.000	0.000	0.000
223	X	310	ILE	0	-0.004	0.008	23.033	-0.021	-0.021	0.000	0.000	0.000	0.000
224	X	311	LEU	0	-0.045	-0.026	22.498	0.012	0.012	0.000	0.000	0.000	0.000
225	X	312	LYS	1	0.945	0.957	19.364	0.376	0.376	0.000	0.000	0.000	0.000
226	X	313	GLY	0	0.026	0.007	17.533	0.051	0.051	0.000	0.000	0.000	0.000
227	X	314	GLN	0	-0.021	0.007	13.485	0.017	0.017	0.000	0.000	0.000	0.000
228	X	315	SER	0	-0.005	-0.024	11.202	0.068	0.068	0.000	0.000	0.000	0.000
229	X	316	THR	0	0.041	0.023	7.986	-0.030	-0.030	0.000	0.000	0.000	0.000
230	X	317	SER	0	-0.030	0.000	7.344	-0.475	-0.475	0.000	0.000	0.000	0.000
231	X	318	SER	0	-0.001	-0.010	5.473	-0.164	-0.164	0.000	0.000	0.000	0.000
232	X	319	LEU	0	0.006	-0.012	6.839	0.134	0.134	0.000	0.000	0.000	0.000
233	X	320	LEU	0	-0.026	-0.004	10.118	0.190	0.190	0.000	0.000	0.000	0.000
234	X	321	MET	0	0.025	0.014	10.441	-0.227	-0.227	0.000	0.000	0.000	0.000
235	X	322	PRO	0	-0.008	-0.011	12.891	0.117	0.117	0.000	0.000	0.000	0.000
236	X	323	GLY	0	0.021	0.008	16.144	0.015	0.015	0.000	0.000	0.000	0.000
237	X	324	LEU	0	-0.013	0.004	14.337	0.058	0.058	0.000	0.000	0.000	0.000
238	X	325	GLU	-1	-0.993	-1.000	18.117	-0.333	-0.333	0.000	0.000	0.000	0.000
239	X	326	ILE	0	0.011	0.008	16.294	-0.009	-0.009	0.000	0.000	0.000	0.000
240	X	327	LYS	1	0.907	0.948	19.715	0.323	0.323	0.000	0.000	0.000	0.000
241	X	328	VAL	0	-0.033	-0.019	19.589	-0.038	-0.038	0.000	0.000	0.000	0.000
242	X	329	GLN	0	-0.038	-0.033	21.366	0.023	0.023	0.000	0.000	0.000	0.000
243	X	330	GLY	0	-0.072	-0.001	22.699	0.026	0.026	0.000	0.000	0.000	0.000
244	X	331	ASP	-1	-0.934	-0.982	24.526	-0.201	-0.201	0.000	0.000	0.000	0.000
245	X	332	ASP	-1	-0.867	-0.951	26.003	-0.212	-0.212	0.000	0.000	0.000	0.000
246	X	333	ALA	0	-0.066	-0.016	23.450	-0.011	-0.011	0.000	0.000	0.000	0.000
247	X	334	PRO	0	0.032	-0.005	24.720	0.021	0.021	0.000	0.000	0.000	0.000
248	X	335	ALA	0	0.020	0.001	26.780	-0.013	-0.013	0.000	0.000	0.000	0.000
249	X	336	VAL	0	0.013	0.000	26.291	0.003	0.003	0.000	0.000	0.000	0.000
250	X	337	PHE	0	0.057	0.016	20.671	-0.002	-0.002	0.000	0.000	0.000	0.000
251	X	338	ARG	1	0.957	0.998	23.698	0.214	0.214	0.000	0.000	0.000	0.000
252	X	339	LYS	1	0.888	0.940	26.238	0.208	0.208	0.000	0.000	0.000	0.000
253	X	340	GLY	0	0.011	0.019	23.864	0.012	0.012	0.000	0.000	0.000	0.000
254	X	341	VAL	0	-0.050	-0.022	20.112	0.020	0.020	0.000	0.000	0.000	0.000
255	X	342	LEU	0	0.009	0.011	20.584	-0.025	-0.025	0.000	0.000	0.000	0.000
256	X	343	ILE	0	0.010	0.008	14.979	0.018	0.018	0.000	0.000	0.000	0.000
257	X	344	THR	0	0.029	0.002	18.436	-0.004	-0.004	0.000	0.000	0.000	0.000
258	X	345	GLY	0	0.027	0.004	16.404	0.027	0.027	0.000	0.000	0.000	0.000
259	X	346	VAL	0	-0.009	0.001	10.742	-0.009	-0.009	0.000	0.000	0.000	0.000
260	X	347	THR	0	-0.041	-0.016	12.093	0.108	0.108	0.000	0.000	0.000	0.000
261	X	348	THR	0	-0.002	0.000	6.136	-0.324	-0.324	0.000	0.000	0.000	0.000
262	X	349	SER	0	0.060	0.022	6.864	0.545	0.545	0.000	0.000	0.000	0.000
263	X	350	ALA	0	0.002	0.012	2.767	-2.311	-1.641	0.975	-0.567	-1.078	0.003
264	X	351	ALA	0	0.017	0.015	4.579	0.265	0.416	-0.001	-0.014	-0.135	0.000
265	X	352	ARG	1	0.913	0.925	5.394	-0.657	-0.657	0.000	0.000	0.000	0.000
266	X	353	ASP	-1	-0.936	-0.947	7.174	0.439	0.439	0.000	0.000	0.000	0.000
267	X	354	ARG	1	0.919	0.956	6.940	0.043	0.043	0.000	0.000	0.000	0.000
268	X	355	SER	0	-0.048	-0.044	3.026	-3.459	-2.162	0.126	-0.601	-0.821	-0.007
269	X	356	TYR	0	-0.073	-0.024	2.612	-2.702	-0.700	0.466	-0.840	-1.627	-0.007
270	X	357	GLU	-1	-0.866	-0.925	4.102	-0.340	-0.159	0.003	-0.054	-0.131	0.000
271	X	358	LEU	0	-0.052	-0.024	7.686	0.013	0.013	0.000	0.000	0.000	0.000
272	X	359	THR	0	0.008	0.002	9.557	0.186	0.186	0.000	0.000	0.000	0.000
273	X	360	PHE	0	-0.001	-0.005	13.222	-0.038	-0.038	0.000	0.000	0.000	0.000
274	X	361	THR	0	-0.018	-0.021	15.129	0.078	0.078	0.000	0.000	0.000	0.000
275	X	362	ALA	0	-0.033	-0.022	18.251	-0.045	-0.045	0.000	0.000	0.000	0.000
276	X	363	ILE	0	0.028	0.032	20.787	0.031	0.031	0.000	0.000	0.000	0.000
277	X	364	PRO	0	-0.001	-0.006	23.989	-0.017	-0.017	0.000	0.000	0.000	0.000
278	X	365	TYR	0	0.040	0.030	25.675	0.003	0.003	0.000	0.000	0.000	0.000
279	X	366	SER	0	-0.043	-0.035	27.326	0.019	0.019	0.000	0.000	0.000	0.000
280	X	367	GLU	-1	-0.899	-0.952	30.981	-0.173	-0.173	0.000	0.000	0.000	0.000
281	X	368	ARG	1	0.910	0.959	33.597	0.168	0.168	0.000	0.000	0.000	0.000
282	X	369	TYR	0	-0.057	-0.032	29.535	0.005	0.005	0.000	0.000	0.000	0.000
283	X	370	GLY	0	0.088	0.057	29.305	-0.007	-0.007	0.000	0.000	0.000	0.000
284	X	371	TYR	0	0.025	0.017	23.637	0.002	0.002	0.000	0.000	0.000	0.000
285	X	372	ARG	1	0.700	0.821	27.196	0.228	0.228	0.000	0.000	0.000	0.000
286	X	373	PRO	0	0.002	0.021	26.153	-0.010	-0.010	0.000	0.000	0.000	0.000
287	X	374	ALA	0	0.018	0.000	27.118	0.019	0.019	0.000	0.000	0.000	0.000
288	X	375	LEU	0	-0.050	-0.026	29.073	0.002	0.002	0.000	0.000	0.000	0.000
289	X	376	ILE	0	0.023	0.015	28.151	0.000	0.000	0.000	0.000	0.000	0.000
290	X	377	PRO	0	-0.021	-0.010	32.154	0.008	0.008	0.000	0.000	0.000	0.000
291	X	378	ARG	1	0.850	0.914	35.512	0.115	0.115	0.000	0.000	0.000	0.000
292	X	379	PRO	0	0.001	0.021	37.214	0.001	0.001	0.000	0.000	0.000	0.000
293	X	380	VAL	0	-0.018	-0.014	39.261	0.003	0.003	0.000	0.000	0.000	0.000
294	X	381	MET	0	-0.068	-0.020	41.542	0.003	0.003	0.000	0.000	0.000	0.000
295	X	382	ALA	0	0.021	0.014	45.390	0.002	0.002	0.000	0.000	0.000	0.000
296	X	383	GLY	0	-0.028	-0.017	47.897	0.001	0.001	0.000	0.000	0.000	0.000
297	X	384	THR	0	-0.044	-0.038	50.375	-0.001	-0.001	0.000	0.000	0.000	0.000
298	X	385	LEU	0	0.016	-0.004	46.354	0.000	0.000	0.000	0.000	0.000	0.000
299	X	386	PRO	0	-0.041	-0.001	50.313	0.002	0.002	0.000	0.000	0.000	0.000
300	X	387	ALA	0	0.043	0.013	51.765	-0.002	-0.002	0.000	0.000	0.000	0.000
301	X	388	ARG	1	0.924	0.960	53.832	0.042	0.042	0.000	0.000	0.000	0.000
302	X	389	VAL	0	-0.011	-0.002	55.677	-0.002	-0.002	0.000	0.000	0.000	0.000
303	X	390	THR	0	-0.032	-0.008	54.992	0.001	0.001	0.000	0.000	0.000	0.000
304	X	391	SER	0	0.117	0.029	58.019	0.000	0.000	0.000	0.000	0.000	0.000
305	X	392	THR	0	-0.050	-0.041	57.008	0.000	0.000	0.000	0.000	0.000	0.000
306	X	393	VAL	0	0.140	0.075	58.055	0.001	0.001	0.000	0.000	0.000	0.000
307	X	394	LYS	1	0.765	0.856	60.542	0.031	0.031	0.000	0.000	0.000	0.000
308	X	395	ASN	0	0.073	0.029	60.922	0.001	0.001	0.000	0.000	0.000	0.000
309	X	396	ASP	-1	-0.968	-0.957	62.806	-0.030	-0.030	0.000	0.000	0.000	0.000
310	X	397	ILE	0	0.024	0.018	63.806	0.001	0.001	0.000	0.000	0.000	0.000
311	X	398	TYR	0	-0.021	-0.023	65.337	0.000	0.000	0.000	0.000	0.000	0.000
312	X	399	ALA	0	0.020	0.002	62.092	-0.001	-0.001	0.000	0.000	0.000	0.000
313	X	400	HIS	0	-0.027	0.026	56.837	0.001	0.001	0.000	0.000	0.000	0.000
314	X	401	ILE	0	-0.022	-0.013	59.172	-0.002	-0.002	0.000	0.000	0.000	0.000
315	X	402	ASP	-1	-0.846	-0.923	56.392	-0.050	-0.050	0.000	0.000	0.000	0.000
316	X	403	LYS	1	0.965	0.970	59.751	0.040	0.040	0.000	0.000	0.000	0.000
317	X	404	ASP	-1	-0.950	-0.983	58.169	-0.053	-0.053	0.000	0.000	0.000	0.000
318	X	405	GLY	0	-0.049	-0.013	60.458	0.000	0.000	0.000	0.000	0.000	0.000
319	X	406	ARG	1	0.797	0.906	52.522	0.060	0.060	0.000	0.000	0.000	0.000
320	X	407	TYR	0	0.068	0.030	57.793	0.001	0.001	0.000	0.000	0.000	0.000
321	X	408	ARG	1	0.902	0.970	52.390	0.046	0.046	0.000	0.000	0.000	0.000
322	X	409	VAL	0	-0.054	-0.036	52.451	0.003	0.003	0.000	0.000	0.000	0.000
323	X	410	ASN	0	0.011	-0.005	51.093	-0.003	-0.003	0.000	0.000	0.000	0.000
324	X	411	LEU	0	0.014	0.004	46.989	0.002	0.002	0.000	0.000	0.000	0.000
325	X	412	ASP	-1	-0.852	-0.902	46.964	-0.055	-0.055	0.000	0.000	0.000	0.000
326	X	413	PHE	0	-0.088	-0.049	48.312	0.003	0.003	0.000	0.000	0.000	0.000
327	X	414	ASP	-1	-0.844	-0.902	49.315	-0.043	-0.043	0.000	0.000	0.000	0.000
328	X	415	ARG	1	0.796	0.851	45.127	0.049	0.049	0.000	0.000	0.000	0.000
329	X	416	ASP	-1	-0.820	-0.867	42.223	-0.056	-0.056	0.000	0.000	0.000	0.000
330	X	417	THR	0	-0.057	-0.047	40.892	-0.003	-0.003	0.000	0.000	0.000	0.000
331	X	418	TRP	0	-0.029	-0.020	40.824	-0.008	-0.008	0.000	0.000	0.000	0.000
332	X	419	LYS	1	0.897	0.969	35.108	0.106	0.106	0.000	0.000	0.000	0.000
333	X	420	PRO	0	0.045	0.003	40.402	0.001	0.001	0.000	0.000	0.000	0.000
334	X	421	GLY	0	-0.030	-0.009	43.149	-0.002	-0.002	0.000	0.000	0.000	0.000
335	X	422	TYR	0	-0.118	-0.050	39.336	-0.003	-0.003	0.000	0.000	0.000	0.000
336	X	423	GLU	-1	-0.762	-0.885	44.083	-0.059	-0.059	0.000	0.000	0.000	0.000
337	X	424	SER	0	-0.105	-0.046	46.653	0.003	0.003	0.000	0.000	0.000	0.000
338	X	425	LEU	0	0.026	0.002	47.374	-0.003	-0.003	0.000	0.000	0.000	0.000
339	X	426	TRP	0	-0.041	-0.020	49.939	0.005	0.005	0.000	0.000	0.000	0.000
340	X	427	VAL	0	0.006	0.003	52.095	-0.002	-0.002	0.000	0.000	0.000	0.000
341	X	428	ARG	1	0.996	1.012	54.160	0.056	0.056	0.000	0.000	0.000	0.000
342	X	444	LEU	0	0.006	-0.009	65.723	0.000	0.000	0.000	0.000	0.000	0.000
343	X	445	LEU	0	-0.018	-0.017	63.813	-0.002	-0.002	0.000	0.000	0.000	0.000
344	X	446	ALA	0	-0.001	-0.013	62.135	0.001	0.001	0.000	0.000	0.000	0.000
345	X	447	GLY	0	0.083	0.060	60.906	0.000	0.000	0.000	0.000	0.000	0.000
346	X	448	THR	0	-0.082	-0.026	60.861	-0.001	-0.001	0.000	0.000	0.000	0.000
347	X	449	GLU	-1	-0.844	-0.924	57.515	-0.041	-0.041	0.000	0.000	0.000	0.000
348	X	450	VAL	0	-0.004	0.003	55.952	0.001	0.001	0.000	0.000	0.000	0.000
349	X	451	SER	0	-0.054	-0.029	55.205	-0.001	-0.001	0.000	0.000	0.000	0.000
350	X	452	ILE	0	-0.009	-0.002	50.892	0.001	0.001	0.000	0.000	0.000	0.000
351	X	453	ALA	0	0.033	0.041	51.825	-0.001	-0.001	0.000	0.000	0.000	0.000
352	X	454	PHE	0	0.027	0.000	47.221	0.000	0.000	0.000	0.000	0.000	0.000
353	X	455	GLU	-1	-0.894	-0.942	49.995	-0.071	-0.071	0.000	0.000	0.000	0.000
354	X	456	GLU	-1	-0.893	-0.947	47.675	-0.088	-0.088	0.000	0.000	0.000	0.000
355	X	457	GLY	0	-0.005	0.020	46.307	-0.004	-0.004	0.000	0.000	0.000	0.000
356	X	458	ASN	0	0.037	0.005	44.021	-0.005	-0.005	0.000	0.000	0.000	0.000
357	X	459	PRO	0	0.028	0.007	41.060	0.004	0.004	0.000	0.000	0.000	0.000
358	X	460	ASP	-1	-0.817	-0.910	41.885	-0.099	-0.099	0.000	0.000	0.000	0.000
359	X	461	ARG	1	0.796	0.886	45.224	0.083	0.083	0.000	0.000	0.000	0.000
360	X	462	PRO	0	0.029	0.028	48.107	0.002	0.002	0.000	0.000	0.000	0.000
361	X	463	TYR	0	-0.018	-0.028	50.519	0.001	0.001	0.000	0.000	0.000	0.000
362	X	464	ILE	0	-0.017	-0.018	54.273	0.000	0.000	0.000	0.000	0.000	0.000
363	X	465	ALA	0	-0.009	-0.003	56.331	0.001	0.001	0.000	0.000	0.000	0.000
364	X	466	GLY	0	0.005	-0.001	58.184	0.001	0.001	0.000	0.000	0.000	0.000
365	X	467	VAL	0	0.016	0.000	59.486	0.000	0.000	0.000	0.000	0.000	0.000
366	X	468	LYS	1	0.928	0.974	55.848	0.046	0.046	0.000	0.000	0.000	0.000

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