FMO DATABASE

FMODB ID: 3JLYL

Calculation Name: 1RH9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RH9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8L5J1

Base Structure: X-ray

Registration Date: 2023-09-23

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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6652061.069859
FMO2-HF: Nuclear repulsion	6504576.247261
FMO2-HF: Total energy	-147484.822598
FMO2-MP2: Total energy	-147916.012152

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:30:ASN)

Summations of interaction energy for fragment #1(A:30:ASN)

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.
-8.447	-2.919	0.138	-2.794	-2.873	0.001

Interaction energy analysis for fragmet #1(A:30:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.019

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	32	PHE	0	0.007	0.012	3.081	-2.755	2.006	0.112	-2.400	-2.473	0.004
4	A	33	VAL	0	-0.036	-0.015	5.155	-0.293	-0.242	-0.001	-0.009	-0.041	0.000
5	A	34	TYR	0	0.016	0.008	5.643	-0.156	-0.156	0.000	0.000	0.000	0.000
6	A	35	THR	0	-0.008	-0.026	8.321	0.245	0.245	0.000	0.000	0.000	0.000
7	A	36	ASP	-1	-0.903	-0.947	10.939	-0.355	-0.355	0.000	0.000	0.000	0.000
8	A	37	GLY	0	0.036	0.021	13.069	0.082	0.082	0.000	0.000	0.000	0.000
9	A	38	THR	0	-0.037	-0.018	16.293	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	39	HIS	1	0.875	0.929	15.112	0.271	0.271	0.000	0.000	0.000	0.000
11	A	40	PHE	0	0.036	0.027	12.439	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	41	ALA	0	-0.009	-0.006	9.204	0.165	0.165	0.000	0.000	0.000	0.000
13	A	42	LEU	0	0.024	0.007	5.486	-0.337	-0.337	0.000	0.000	0.000	0.000
14	A	43	ASN	0	-0.027	-0.028	3.236	-1.962	-1.292	0.028	-0.384	-0.315	-0.003
15	A	44	GLY	0	0.057	0.038	4.935	0.512	0.558	-0.001	-0.001	-0.044	0.000
16	A	45	LYS	1	0.933	0.980	7.656	-0.285	-0.285	0.000	0.000	0.000	0.000
17	A	46	SER	0	0.045	0.030	9.987	-0.131	-0.131	0.000	0.000	0.000	0.000
18	A	47	LEU	0	-0.055	-0.014	11.241	0.080	0.080	0.000	0.000	0.000	0.000
19	A	48	TYR	0	0.002	-0.016	13.301	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	49	ILE	0	-0.023	-0.002	15.546	0.040	0.040	0.000	0.000	0.000	0.000
21	A	50	ASN	0	-0.003	-0.025	18.239	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	51	GLY	0	0.035	0.004	20.781	0.022	0.022	0.000	0.000	0.000	0.000
23	A	52	PHE	0	-0.020	-0.011	22.336	0.001	0.001	0.000	0.000	0.000	0.000
24	A	53	ASN	0	0.007	-0.008	23.642	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	54	ALA	0	0.034	-0.001	25.579	0.024	0.024	0.000	0.000	0.000	0.000
26	A	55	TYR	0	0.031	0.033	26.344	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	56	TRP	0	-0.017	-0.009	27.778	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	57	LEU	0	-0.011	-0.006	22.820	0.010	0.010	0.000	0.000	0.000	0.000
29	A	58	MET	0	0.044	0.036	24.255	0.014	0.014	0.000	0.000	0.000	0.000
30	A	59	TYR	0	0.027	0.000	25.766	0.014	0.014	0.000	0.000	0.000	0.000
31	A	60	ILE	0	-0.004	0.002	29.073	0.010	0.010	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.020	0.023	25.087	0.015	0.015	0.000	0.000	0.000	0.000
33	A	62	TYR	0	-0.013	-0.005	27.164	0.008	0.008	0.000	0.000	0.000	0.000
34	A	63	ASP	-1	-0.806	-0.856	28.977	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	64	PRO	0	0.016	0.008	30.913	0.008	0.008	0.000	0.000	0.000	0.000
36	A	65	SER	0	-0.039	-0.031	31.932	0.011	0.011	0.000	0.000	0.000	0.000
37	A	66	THR	0	-0.030	-0.036	31.652	0.002	0.002	0.000	0.000	0.000	0.000
38	A	67	ARG	1	0.846	0.930	24.206	0.016	0.016	0.000	0.000	0.000	0.000
39	A	68	ILE	0	0.056	0.022	27.713	0.006	0.006	0.000	0.000	0.000	0.000
40	A	69	LYS	1	0.894	0.944	29.067	0.013	0.013	0.000	0.000	0.000	0.000
41	A	70	VAL	0	-0.013	0.016	23.619	0.000	0.000	0.000	0.000	0.000	0.000
42	A	71	THR	0	-0.020	-0.022	24.462	0.001	0.001	0.000	0.000	0.000	0.000
43	A	72	ASN	0	0.015	-0.002	25.430	0.021	0.021	0.000	0.000	0.000	0.000
44	A	73	THR	0	-0.026	-0.023	26.083	0.004	0.004	0.000	0.000	0.000	0.000
45	A	74	PHE	0	0.034	0.006	21.066	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	75	GLN	0	0.005	0.008	23.191	0.006	0.006	0.000	0.000	0.000	0.000
47	A	76	GLN	0	-0.005	0.006	24.985	0.011	0.011	0.000	0.000	0.000	0.000
48	A	77	ALA	0	-0.005	-0.002	23.184	0.002	0.002	0.000	0.000	0.000	0.000
49	A	78	SER	0	0.017	0.008	20.148	0.000	0.000	0.000	0.000	0.000	0.000
50	A	79	LYS	1	0.848	0.929	22.438	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	80	TYR	0	-0.084	-0.056	25.665	0.009	0.009	0.000	0.000	0.000	0.000
52	A	81	LYS	1	0.950	0.970	21.526	-0.204	-0.204	0.000	0.000	0.000	0.000
53	A	82	MET	0	-0.026	0.049	21.077	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	83	ASN	0	0.034	-0.002	15.636	0.003	0.003	0.000	0.000	0.000	0.000
55	A	84	VAL	0	-0.001	0.003	15.714	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	85	ALA	0	-0.022	0.003	18.186	0.032	0.032	0.000	0.000	0.000	0.000
57	A	86	ARG	1	0.740	0.823	19.613	0.216	0.216	0.000	0.000	0.000	0.000
58	A	87	THR	0	-0.018	-0.041	21.404	0.038	0.038	0.000	0.000	0.000	0.000
59	A	88	TRP	0	0.012	0.014	22.938	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	89	ALA	0	-0.014	-0.003	21.027	0.017	0.017	0.000	0.000	0.000	0.000
61	A	90	PHE	0	-0.004	-0.015	22.983	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	91	SER	0	-0.016	0.001	26.631	0.011	0.011	0.000	0.000	0.000	0.000
63	A	92	HIS	0	0.040	0.009	29.883	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.053	0.024	32.579	0.007	0.007	0.000	0.000	0.000	0.000
65	A	94	GLY	0	-0.007	-0.002	34.543	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	95	SER	0	-0.032	-0.011	36.609	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.821	0.901	31.635	0.076	0.076	0.000	0.000	0.000	0.000
68	A	97	PRO	0	0.031	0.017	31.954	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	98	LEU	0	0.001	-0.003	23.820	0.008	0.008	0.000	0.000	0.000	0.000
70	A	99	GLN	0	0.032	0.012	27.793	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.012	-0.006	29.626	0.003	0.003	0.000	0.000	0.000	0.000
72	A	101	ALA	0	-0.012	-0.014	32.591	0.010	0.010	0.000	0.000	0.000	0.000
73	A	102	PRO	0	-0.001	-0.001	31.191	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	103	GLY	0	-0.001	0.008	28.136	0.005	0.005	0.000	0.000	0.000	0.000
75	A	104	VAL	0	-0.035	-0.007	28.952	0.001	0.001	0.000	0.000	0.000	0.000
76	A	105	TYR	0	0.012	-0.031	25.246	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	106	ASN	0	-0.011	0.007	28.531	0.017	0.017	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.689	-0.819	23.812	-0.188	-0.188	0.000	0.000	0.000	0.000
79	A	108	GLN	0	0.009	0.014	25.742	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	109	MET	0	-0.043	-0.009	26.787	0.016	0.016	0.000	0.000	0.000	0.000
81	A	110	PHE	0	0.026	0.005	20.011	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	111	GLN	0	-0.021	-0.023	21.878	0.013	0.013	0.000	0.000	0.000	0.000
83	A	112	GLY	0	-0.018	0.002	23.282	0.032	0.032	0.000	0.000	0.000	0.000
84	A	113	LEU	0	0.002	-0.016	19.651	0.020	0.020	0.000	0.000	0.000	0.000
85	A	114	ASP	-1	-0.708	-0.786	18.112	-0.208	-0.208	0.000	0.000	0.000	0.000
86	A	115	PHE	0	0.008	0.003	18.199	0.037	0.037	0.000	0.000	0.000	0.000
87	A	116	VAL	0	-0.023	-0.012	20.223	0.038	0.038	0.000	0.000	0.000	0.000
88	A	117	ILE	0	0.027	0.017	14.048	0.023	0.023	0.000	0.000	0.000	0.000
89	A	118	SER	0	0.024	-0.003	15.775	0.058	0.058	0.000	0.000	0.000	0.000
90	A	119	GLU	-1	-0.773	-0.855	16.842	0.247	0.247	0.000	0.000	0.000	0.000
91	A	120	ALA	0	0.020	0.018	16.908	0.028	0.028	0.000	0.000	0.000	0.000
92	A	121	LYS	1	0.973	0.982	9.914	-1.064	-1.064	0.000	0.000	0.000	0.000
93	A	122	LYS	1	0.758	0.883	14.678	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.030	-0.030	17.221	0.029	0.029	0.000	0.000	0.000	0.000
95	A	124	GLY	0	-0.005	0.017	14.894	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	125	ILE	0	-0.075	-0.025	15.815	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	126	HIS	0	-0.017	-0.006	9.406	0.131	0.131	0.000	0.000	0.000	0.000
98	A	127	LEU	0	-0.039	-0.026	14.755	0.017	0.017	0.000	0.000	0.000	0.000
99	A	128	ILE	0	-0.003	-0.003	15.656	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	129	MET	0	-0.003	0.000	16.787	0.094	0.094	0.000	0.000	0.000	0.000
101	A	130	SER	0	0.009	-0.011	19.477	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.022	-0.018	19.280	0.022	0.022	0.000	0.000	0.000	0.000
103	A	132	VAL	0	-0.057	-0.023	23.418	0.014	0.014	0.000	0.000	0.000	0.000
104	A	133	ASN	0	0.065	0.035	27.238	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	134	ASN	0	0.033	0.023	29.982	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	135	TRP	0	-0.061	-0.050	32.434	0.011	0.011	0.000	0.000	0.000	0.000
107	A	136	ASP	-1	-0.861	-0.950	34.315	-0.154	-0.154	0.000	0.000	0.000	0.000
108	A	137	ALA	0	-0.002	-0.006	36.514	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	138	PHE	0	-0.022	-0.020	34.690	0.001	0.001	0.000	0.000	0.000	0.000
110	A	139	GLY	0	0.006	0.012	30.697	0.000	0.000	0.000	0.000	0.000	0.000
111	A	140	GLY	0	0.054	0.033	30.171	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	141	LYS	1	0.805	0.906	32.246	0.200	0.200	0.000	0.000	0.000	0.000
113	A	142	LYS	1	0.859	0.924	33.285	0.144	0.144	0.000	0.000	0.000	0.000
114	A	143	GLN	0	0.032	0.027	33.686	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	144	TYR	0	-0.003	-0.009	27.426	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	145	VAL	0	0.022	0.011	33.853	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	146	GLU	-1	-0.822	-0.913	36.993	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	147	TRP	0	-0.057	-0.031	30.988	0.004	0.004	0.000	0.000	0.000	0.000
119	A	148	ALA	0	0.017	0.013	36.235	0.002	0.002	0.000	0.000	0.000	0.000
120	A	149	VAL	0	-0.014	0.003	38.066	0.004	0.004	0.000	0.000	0.000	0.000
121	A	150	GLN	0	-0.019	-0.011	40.778	0.005	0.005	0.000	0.000	0.000	0.000
122	A	151	ARG	1	0.861	0.926	36.900	0.173	0.173	0.000	0.000	0.000	0.000
123	A	152	GLY	0	0.039	0.027	40.795	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	153	GLN	0	0.000	0.014	38.725	0.003	0.003	0.000	0.000	0.000	0.000
125	A	154	LYS	1	0.867	0.911	42.202	0.138	0.138	0.000	0.000	0.000	0.000
126	A	155	LEU	0	-0.021	0.002	38.358	0.000	0.000	0.000	0.000	0.000	0.000
127	A	156	THR	0	-0.035	-0.017	42.583	0.008	0.008	0.000	0.000	0.000	0.000
128	A	157	SER	0	0.034	0.025	40.878	0.005	0.005	0.000	0.000	0.000	0.000
129	A	158	ASP	-1	-0.782	-0.892	37.567	-0.164	-0.164	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.756	-0.867	36.152	-0.196	-0.196	0.000	0.000	0.000	0.000
131	A	160	ASP	-1	-0.786	-0.901	36.175	-0.180	-0.180	0.000	0.000	0.000	0.000
132	A	161	PHE	0	-0.044	-0.026	28.591	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	162	PHE	0	-0.034	-0.024	30.512	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	163	THR	0	0.007	-0.008	32.925	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	164	ASN	0	0.041	0.009	35.191	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	165	PRO	0	0.024	0.001	33.144	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	166	MET	0	-0.006	0.026	32.411	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	167	VAL	0	-0.003	0.007	32.515	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	168	LYS	1	0.879	0.931	29.457	0.278	0.278	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.005	0.009	28.202	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	170	PHE	0	-0.021	-0.029	27.943	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	171	TYR	0	0.002	-0.019	23.849	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	172	LYS	1	0.877	0.919	23.931	0.384	0.384	0.000	0.000	0.000	0.000
144	A	173	ASN	0	0.006	0.016	23.042	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	174	ASN	0	0.058	0.050	23.268	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.002	0.005	19.346	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	176	LYS	1	0.926	0.963	18.905	0.444	0.444	0.000	0.000	0.000	0.000
148	A	177	VAL	0	-0.008	0.017	18.653	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	178	VAL	0	-0.013	-0.014	18.414	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	179	LEU	0	-0.008	-0.004	14.703	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	180	THR	0	-0.056	-0.056	14.193	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.752	0.853	15.739	0.277	0.277	0.000	0.000	0.000	0.000
153	A	182	VAL	0	0.016	0.010	14.340	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	183	ASN	0	0.003	0.016	14.338	0.117	0.117	0.000	0.000	0.000	0.000
155	A	184	THR	0	-0.006	-0.040	16.085	0.061	0.061	0.000	0.000	0.000	0.000
156	A	185	ILE	0	-0.028	-0.001	17.752	0.047	0.047	0.000	0.000	0.000	0.000
157	A	186	THR	0	-0.032	-0.040	12.352	0.023	0.023	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.827	0.914	12.760	0.019	0.019	0.000	0.000	0.000	0.000
159	A	188	VAL	0	0.009	0.021	7.839	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	189	ALA	0	0.048	0.029	10.373	0.077	0.077	0.000	0.000	0.000	0.000
161	A	190	TYR	0	0.011	-0.048	10.457	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	191	LYS	1	0.826	0.909	8.598	2.284	2.284	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.885	-0.941	6.352	-3.437	-3.437	0.000	0.000	0.000	0.000
164	A	193	ASP	-1	-0.798	-0.879	6.215	0.203	0.203	0.000	0.000	0.000	0.000
165	A	194	PRO	0	-0.010	-0.003	5.741	-0.302	-0.302	0.000	0.000	0.000	0.000
166	A	195	THR	0	-0.043	-0.038	7.931	0.000	0.000	0.000	0.000	0.000	0.000
167	A	196	ILE	0	-0.048	-0.012	11.488	0.016	0.016	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.022	-0.008	10.943	-0.205	-0.205	0.000	0.000	0.000	0.000
169	A	198	SER	0	-0.015	-0.037	11.766	-0.217	-0.217	0.000	0.000	0.000	0.000
170	A	199	TRP	0	0.002	-0.008	13.118	0.248	0.248	0.000	0.000	0.000	0.000
171	A	200	GLU	-1	-0.738	-0.799	16.794	-0.337	-0.337	0.000	0.000	0.000	0.000
172	A	201	LEU	0	-0.009	0.010	20.391	0.025	0.025	0.000	0.000	0.000	0.000
173	A	202	ILE	0	0.010	-0.005	22.805	0.018	0.018	0.000	0.000	0.000	0.000
174	A	203	ASN	0	0.063	0.042	26.113	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	204	GLU	-1	-0.839	-0.896	27.614	-0.161	-0.161	0.000	0.000	0.000	0.000
176	A	205	PRO	0	-0.050	-0.009	28.046	0.014	0.014	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.763	0.856	31.025	0.175	0.175	0.000	0.000	0.000	0.000
178	A	207	CYS	0	-0.002	-0.009	34.352	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	208	PRO	0	-0.012	-0.011	36.268	0.003	0.003	0.000	0.000	0.000	0.000
180	A	209	SER	0	-0.032	-0.040	39.180	0.005	0.005	0.000	0.000	0.000	0.000
181	A	210	ASP	-1	-0.741	-0.833	37.678	-0.186	-0.186	0.000	0.000	0.000	0.000
182	A	211	LEU	0	0.010	0.007	37.956	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	212	SER	0	-0.086	-0.063	39.117	0.000	0.000	0.000	0.000	0.000	0.000
184	A	213	GLY	0	0.016	0.002	35.105	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	214	LYS	1	0.889	0.948	33.595	0.166	0.166	0.000	0.000	0.000	0.000
186	A	215	THR	0	0.002	-0.020	33.508	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	216	PHE	0	0.031	0.012	27.729	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	217	GLN	0	-0.005	0.008	27.840	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	218	ASN	0	0.006	-0.009	28.651	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	219	TRP	0	0.015	0.027	26.048	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	220	VAL	0	0.007	-0.005	24.019	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	221	LEU	0	-0.005	-0.001	24.010	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	222	GLU	-1	-0.796	-0.863	24.008	-0.390	-0.390	0.000	0.000	0.000	0.000
194	A	223	MET	0	-0.031	-0.013	23.489	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.003	0.002	20.055	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	225	GLY	0	-0.002	0.007	18.894	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	226	TYR	0	-0.032	-0.040	19.189	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	227	LEU	0	0.003	0.017	15.732	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.822	0.890	12.690	1.059	1.059	0.000	0.000	0.000	0.000
200	A	229	SER	0	-0.081	-0.033	14.341	-0.127	-0.127	0.000	0.000	0.000	0.000
201	A	230	ILE	0	-0.029	-0.010	15.056	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	231	ASP	-1	-0.759	-0.879	10.323	-2.066	-2.066	0.000	0.000	0.000	0.000
203	A	232	SER	0	-0.010	-0.015	10.148	0.147	0.147	0.000	0.000	0.000	0.000
204	A	233	ASN	0	-0.082	-0.023	6.030	-0.684	-0.684	0.000	0.000	0.000	0.000
205	A	234	HIS	1	0.735	0.855	7.363	1.457	1.457	0.000	0.000	0.000	0.000
206	A	235	LEU	0	0.001	0.012	9.876	0.145	0.145	0.000	0.000	0.000	0.000
207	A	236	LEU	0	-0.043	-0.019	12.356	0.060	0.060	0.000	0.000	0.000	0.000
208	A	237	GLH	0	-0.010	-0.020	16.129	0.052	0.052	0.000	0.000	0.000	0.000
209	A	238	ILE	0	0.022	-0.009	19.223	0.002	0.002	0.000	0.000	0.000	0.000
210	A	239	GLY	0	0.070	0.038	22.926	0.007	0.007	0.000	0.000	0.000	0.000
211	A	240	LEU	0	-0.052	-0.029	24.532	0.031	0.031	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.693	-0.826	27.077	-0.170	-0.170	0.000	0.000	0.000	0.000
213	A	242	GLY	0	0.048	0.011	28.792	0.009	0.009	0.000	0.000	0.000	0.000
214	A	243	PHE	0	-0.079	-0.027	29.716	0.006	0.006	0.000	0.000	0.000	0.000
215	A	244	TYR	0	-0.047	-0.054	31.225	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.065	0.028	33.982	0.004	0.004	0.000	0.000	0.000	0.000
217	A	246	ASN	0	-0.022	-0.034	36.133	0.009	0.009	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.839	-0.912	38.302	-0.136	-0.136	0.000	0.000	0.000	0.000
219	A	248	MET	0	0.001	0.011	33.709	0.008	0.008	0.000	0.000	0.000	0.000
220	A	249	ARG	1	0.842	0.909	37.461	0.122	0.122	0.000	0.000	0.000	0.000
221	A	250	GLN	0	-0.006	-0.002	39.181	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	TYR	0	0.005	0.012	35.655	0.007	0.007	0.000	0.000	0.000	0.000
223	A	252	ASN	0	-0.022	-0.016	35.603	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	253	PRO	0	0.020	0.016	36.940	0.008	0.008	0.000	0.000	0.000	0.000
225	A	254	ASN	0	0.012	-0.017	39.910	0.000	0.000	0.000	0.000	0.000	0.000
226	A	255	SER	0	0.012	0.026	41.521	0.002	0.002	0.000	0.000	0.000	0.000
227	A	256	TYR	0	0.016	0.020	40.707	0.000	0.000	0.000	0.000	0.000	0.000
228	A	257	ILE	0	-0.020	-0.007	38.146	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	258	PHE	0	0.047	0.005	35.731	0.006	0.006	0.000	0.000	0.000	0.000
230	A	259	GLY	0	0.042	0.042	36.186	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	260	THR	0	-0.029	-0.014	31.136	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	261	ASN	0	-0.011	-0.032	30.931	0.021	0.021	0.000	0.000	0.000	0.000
233	A	262	PHE	0	-0.022	0.003	25.576	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	263	ILE	0	0.048	0.038	27.275	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	264	SER	0	0.038	-0.001	27.301	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	265	ASN	0	0.001	-0.004	26.986	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	266	ASN	0	0.042	0.000	23.140	-0.059	-0.059	0.000	0.000	0.000	0.000
238	A	267	GLN	0	-0.003	0.008	22.527	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	268	VAL	0	-0.040	0.002	21.780	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	269	GLN	0	0.026	0.005	18.399	0.003	0.003	0.000	0.000	0.000	0.000
241	A	270	GLY	0	0.018	0.016	17.597	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	271	ILE	0	-0.017	0.009	17.225	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	272	ASP	-1	-0.750	-0.858	13.918	-1.043	-1.043	0.000	0.000	0.000	0.000
244	A	273	PHE	0	-0.028	-0.032	14.880	0.059	0.059	0.000	0.000	0.000	0.000
245	A	274	THR	0	-0.007	0.004	18.011	0.010	0.010	0.000	0.000	0.000	0.000
246	A	275	THR	0	-0.022	-0.032	20.890	0.003	0.003	0.000	0.000	0.000	0.000
247	A	276	ILE	0	-0.024	-0.002	23.437	0.010	0.010	0.000	0.000	0.000	0.000
248	A	277	HIS	0	-0.058	-0.031	26.602	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	278	MET	0	-0.048	-0.024	29.305	0.004	0.004	0.000	0.000	0.000	0.000
250	A	279	TYR	0	0.021	-0.008	31.224	0.016	0.016	0.000	0.000	0.000	0.000
251	A	280	PRO	0	0.030	0.015	35.568	0.002	0.002	0.000	0.000	0.000	0.000
252	A	281	ASN	0	-0.004	-0.001	38.596	0.001	0.001	0.000	0.000	0.000	0.000
253	A	282	GLN	0	0.050	0.049	36.547	0.007	0.007	0.000	0.000	0.000	0.000
254	A	283	TRP	0	-0.002	-0.012	32.095	0.002	0.002	0.000	0.000	0.000	0.000
255	A	284	LEU	0	-0.018	0.001	39.836	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	285	PRO	0	0.020	0.024	42.735	0.006	0.006	0.000	0.000	0.000	0.000
257	A	286	GLY	0	0.003	-0.003	45.377	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	287	LEU	0	-0.011	0.005	44.447	0.003	0.003	0.000	0.000	0.000	0.000
259	A	288	THR	0	0.047	0.022	47.159	0.000	0.000	0.000	0.000	0.000	0.000
260	A	289	GLN	0	-0.014	-0.028	41.308	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	290	GLU	-1	-0.890	-0.944	43.335	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	291	ALA	0	0.027	0.013	43.706	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	292	GLN	0	-0.021	-0.020	40.991	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	293	ASP	-1	-0.816	-0.903	39.155	-0.066	-0.066	0.000	0.000	0.000	0.000
265	A	294	LYS	1	0.922	0.971	38.847	0.065	0.065	0.000	0.000	0.000	0.000
266	A	295	TRP	0	-0.026	-0.018	34.433	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	296	ALA	0	-0.003	-0.012	35.508	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.056	-0.043	34.200	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	298	GLN	0	0.040	0.020	34.295	0.001	0.001	0.000	0.000	0.000	0.000
270	A	299	TRP	0	-0.009	0.001	31.318	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	300	ILE	0	0.014	-0.003	28.608	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	301	GLN	0	-0.057	-0.036	29.663	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	302	VAL	0	0.023	0.014	30.824	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.845	0.938	27.492	0.176	0.176	0.000	0.000	0.000	0.000
275	A	304	ILE	0	0.005	-0.008	26.243	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.832	-0.906	26.520	-0.143	-0.143	0.000	0.000	0.000	0.000
277	A	306	ASP	-1	-0.747	-0.874	28.036	-0.197	-0.197	0.000	0.000	0.000	0.000
278	A	307	SER	0	-0.036	-0.025	21.976	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	308	LYS	1	0.942	0.974	23.074	0.110	0.110	0.000	0.000	0.000	0.000
280	A	309	MET	0	-0.047	-0.015	24.566	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	310	LEU	0	-0.049	-0.028	23.204	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	311	LYS	1	0.850	0.932	20.872	0.212	0.212	0.000	0.000	0.000	0.000
283	A	312	LYS	1	0.860	0.935	18.180	0.477	0.477	0.000	0.000	0.000	0.000
284	A	313	PRO	0	-0.008	0.009	15.594	0.054	0.054	0.000	0.000	0.000	0.000
285	A	314	LEU	0	-0.027	0.000	18.747	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	315	LEU	0	-0.037	-0.012	18.469	0.015	0.015	0.000	0.000	0.000	0.000
287	A	316	ILE	0	0.006	-0.009	21.533	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	317	ALA	0	0.026	0.014	23.054	0.011	0.011	0.000	0.000	0.000	0.000
289	A	318	GLU	-1	-0.734	-0.820	24.215	-0.168	-0.168	0.000	0.000	0.000	0.000
290	A	319	PHE	0	-0.007	-0.007	26.436	0.004	0.004	0.000	0.000	0.000	0.000
291	A	320	GLY	0	0.057	0.026	30.518	0.005	0.005	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.847	0.920	33.354	0.058	0.058	0.000	0.000	0.000	0.000
293	A	322	SER	0	0.076	0.056	37.135	0.008	0.008	0.000	0.000	0.000	0.000
294	A	323	THR	0	-0.005	-0.016	39.122	0.001	0.001	0.000	0.000	0.000	0.000
295	A	324	LYS	1	0.865	0.929	41.619	0.060	0.060	0.000	0.000	0.000	0.000
296	A	325	THR	0	-0.051	-0.024	41.832	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	326	PRO	0	0.037	0.013	44.494	0.004	0.004	0.000	0.000	0.000	0.000
298	A	327	GLY	0	0.043	0.016	47.565	0.001	0.001	0.000	0.000	0.000	0.000
299	A	328	TYR	0	-0.011	0.004	39.257	0.001	0.001	0.000	0.000	0.000	0.000
300	A	329	THR	0	0.045	0.015	43.861	0.003	0.003	0.000	0.000	0.000	0.000
301	A	330	VAL	0	0.054	0.022	38.191	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	331	ALA	0	0.061	0.038	39.161	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	332	LYS	1	0.860	0.931	40.027	0.025	0.025	0.000	0.000	0.000	0.000
304	A	333	ARG	1	0.824	0.914	34.621	0.034	0.034	0.000	0.000	0.000	0.000
305	A	334	ASP	-1	-0.732	-0.840	35.098	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	335	ASN	0	0.025	0.003	35.115	0.002	0.002	0.000	0.000	0.000	0.000
307	A	336	TYR	0	-0.006	0.000	33.833	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	337	PHE	0	0.012	-0.007	30.374	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	338	GLU	-1	-0.772	-0.860	31.257	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	339	LYS	1	0.865	0.946	32.331	0.067	0.067	0.000	0.000	0.000	0.000
311	A	340	ILE	0	-0.004	0.011	28.455	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	341	TYR	0	0.005	-0.018	25.538	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	342	GLY	0	0.035	0.019	27.727	0.001	0.001	0.000	0.000	0.000	0.000
314	A	343	THR	0	-0.048	-0.035	29.612	0.001	0.001	0.000	0.000	0.000	0.000
315	A	344	ILE	0	0.012	0.005	23.478	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	345	PHE	0	0.012	0.000	24.688	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	346	ASN	0	0.014	-0.001	25.767	0.013	0.013	0.000	0.000	0.000	0.000
318	A	347	CYS	0	-0.007	0.036	25.682	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	348	ALA	0	0.015	0.016	21.262	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	349	LYS	1	0.852	0.926	22.556	0.014	0.014	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.058	-0.031	24.657	0.008	0.008	0.000	0.000	0.000	0.000
322	A	351	GLY	0	0.027	0.015	22.099	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	352	GLY	0	-0.018	-0.003	22.144	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	353	PRO	0	0.008	-0.011	20.993	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	354	CYS	0	-0.024	-0.006	20.944	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	355	GLY	0	0.054	0.034	18.239	0.021	0.021	0.000	0.000	0.000	0.000
327	A	356	GLY	0	0.012	-0.008	18.384	0.006	0.006	0.000	0.000	0.000	0.000
328	A	357	GLY	0	-0.036	-0.028	20.963	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.046	-0.013	20.278	0.011	0.011	0.000	0.000	0.000	0.000
330	A	359	PHE	0	0.020	0.015	24.254	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	360	TRP	0	0.000	-0.016	27.387	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	361	GLN	0	0.010	-0.022	29.473	0.002	0.002	0.000	0.000	0.000	0.000
333	A	362	VAL	0	-0.033	-0.001	27.620	0.013	0.013	0.000	0.000	0.000	0.000
334	A	363	LEU	0	-0.032	0.005	30.170	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	364	GLY	0	0.063	0.016	31.736	0.011	0.011	0.000	0.000	0.000	0.000
336	A	365	GLN	0	-0.016	-0.036	32.225	0.002	0.002	0.000	0.000	0.000	0.000
337	A	366	GLY	0	0.011	0.012	35.625	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	367	MET	0	-0.040	-0.015	32.004	0.001	0.001	0.000	0.000	0.000	0.000
339	A	368	SER	0	0.097	0.043	37.143	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	369	SER	0	-0.011	0.004	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	370	PHE	0	-0.043	-0.022	35.212	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	371	ASP	-1	-0.828	-0.918	36.948	-0.043	-0.043	0.000	0.000	0.000	0.000
343	A	372	ASP	-1	-0.754	-0.866	35.290	-0.082	-0.082	0.000	0.000	0.000	0.000
344	A	373	GLY	0	-0.057	-0.031	38.549	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	374	TYR	0	-0.047	-0.051	33.964	0.008	0.008	0.000	0.000	0.000	0.000
346	A	375	GLN	0	-0.001	0.040	34.091	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	376	VAL	0	-0.019	-0.001	31.619	0.007	0.007	0.000	0.000	0.000	0.000
348	A	377	VAL	0	0.051	0.031	32.173	0.001	0.001	0.000	0.000	0.000	0.000
349	A	378	LEU	0	0.040	0.013	27.623	0.007	0.007	0.000	0.000	0.000	0.000
350	A	379	GLN	0	-0.039	-0.022	32.017	0.004	0.004	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.851	-0.915	34.496	0.016	0.016	0.000	0.000	0.000	0.000
352	A	381	SER	0	-0.025	-0.003	34.178	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	382	PRO	0	0.031	0.024	34.449	0.000	0.000	0.000	0.000	0.000	0.000
354	A	383	SER	0	-0.030	-0.036	34.503	0.005	0.005	0.000	0.000	0.000	0.000
355	A	384	THR	0	-0.007	-0.032	32.060	0.002	0.002	0.000	0.000	0.000	0.000
356	A	385	SER	0	-0.015	-0.025	30.336	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	386	ARG	1	0.918	0.972	29.759	-0.060	-0.060	0.000	0.000	0.000	0.000
358	A	387	VAL	0	0.010	0.003	30.595	0.005	0.005	0.000	0.000	0.000	0.000
359	A	388	ILE	0	0.014	0.004	25.906	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	389	LEU	0	-0.004	0.005	25.501	0.001	0.001	0.000	0.000	0.000	0.000
361	A	390	LEU	0	-0.029	-0.029	26.026	0.011	0.011	0.000	0.000	0.000	0.000
362	A	391	GLN	0	0.049	0.027	24.182	0.017	0.017	0.000	0.000	0.000	0.000
363	A	392	SER	0	0.016	-0.005	21.784	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	393	LEU	0	-0.053	-0.003	22.100	0.018	0.018	0.000	0.000	0.000	0.000
365	A	394	ARG	1	0.742	0.858	24.606	0.005	0.005	0.000	0.000	0.000	0.000
366	A	395	LEU	0	0.045	0.007	20.139	0.006	0.006	0.000	0.000	0.000	0.000
367	A	396	SER	0	-0.078	-0.052	18.533	0.000	0.000	0.000	0.000	0.000	0.000
368	A	397	LYS	1	0.857	0.932	19.040	-0.058	-0.058	0.000	0.000	0.000	0.000
369	A	398	LEU	0	-0.018	0.014	19.481	0.003	0.003	0.000	0.000	0.000	0.000
370	A	399	SER	0	0.028	0.009	15.500	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ASN)