FMO DATABASE

FMODB ID: JQNJ9

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6635297.763203
FMO2-HF: Nuclear repulsion	6487813.073465
FMO2-HF: Total energy	-147484.689738
FMO2-MP2: Total energy	-147915.698869

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.
-7.189	-1.301	0.377	-2.892	-3.374	-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 : 0.016 / q_NPA : 0.005

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	0.040	0.042	2.530	-3.573	2.172	0.379	-2.838	-3.286	-0.001
4	A	33	VAL	0	-0.042	-0.023	5.144	-0.403	-0.332	-0.001	-0.009	-0.061	0.000
5	A	34	TYR	0	0.010	0.009	5.922	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	35	THR	0	-0.003	-0.023	8.473	0.205	0.205	0.000	0.000	0.000	0.000
7	A	36	ASP	-1	-0.912	-0.945	11.140	-0.411	-0.411	0.000	0.000	0.000	0.000
8	A	37	GLY	0	0.033	0.020	12.960	0.078	0.078	0.000	0.000	0.000	0.000
9	A	38	THR	0	-0.034	-0.024	16.406	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	39	HIS	1	0.897	0.948	15.333	0.249	0.249	0.000	0.000	0.000	0.000
11	A	40	PHE	0	0.046	0.030	12.573	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	41	ALA	0	-0.013	-0.012	9.662	0.132	0.132	0.000	0.000	0.000	0.000
13	A	42	LEU	0	0.041	0.019	5.772	-0.295	-0.295	0.000	0.000	0.000	0.000
14	A	43	ASN	0	-0.026	-0.029	3.989	-0.683	-0.611	-0.001	-0.045	-0.027	0.000
15	A	44	GLY	0	0.043	0.024	5.673	0.389	0.389	0.000	0.000	0.000	0.000
16	A	45	LYS	1	0.937	0.988	8.202	-0.153	-0.153	0.000	0.000	0.000	0.000
17	A	46	SER	0	0.010	0.001	10.696	-0.091	-0.091	0.000	0.000	0.000	0.000
18	A	47	LEU	0	-0.028	0.003	11.909	0.062	0.062	0.000	0.000	0.000	0.000
19	A	48	TYR	0	-0.019	-0.023	13.960	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	49	ILE	0	-0.009	0.000	15.706	0.040	0.040	0.000	0.000	0.000	0.000
21	A	50	ASN	0	-0.021	-0.038	18.608	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	51	GLY	0	0.037	0.006	21.587	0.027	0.027	0.000	0.000	0.000	0.000
23	A	52	PHE	0	-0.030	-0.019	22.538	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	53	ASN	0	0.003	-0.003	23.565	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	54	ALA	0	0.045	0.009	25.274	0.015	0.015	0.000	0.000	0.000	0.000
26	A	55	TYR	0	0.038	0.041	25.710	0.005	0.005	0.000	0.000	0.000	0.000
27	A	56	TRP	0	-0.027	-0.022	26.918	0.000	0.000	0.000	0.000	0.000	0.000
28	A	57	LEU	0	0.001	0.006	22.657	0.010	0.010	0.000	0.000	0.000	0.000
29	A	58	MET	0	0.059	0.038	24.138	0.014	0.014	0.000	0.000	0.000	0.000
30	A	59	TYR	0	0.017	-0.002	25.672	0.009	0.009	0.000	0.000	0.000	0.000
31	A	60	ILE	0	0.002	-0.006	29.051	0.004	0.004	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.005	0.016	25.381	0.010	0.010	0.000	0.000	0.000	0.000
33	A	62	TYR	0	-0.016	0.001	27.376	0.008	0.008	0.000	0.000	0.000	0.000
34	A	63	ASP	-1	-0.827	-0.888	29.340	0.038	0.038	0.000	0.000	0.000	0.000
35	A	64	PRO	0	0.025	0.006	30.596	0.008	0.008	0.000	0.000	0.000	0.000
36	A	65	SER	0	-0.046	-0.031	31.664	0.009	0.009	0.000	0.000	0.000	0.000
37	A	66	THR	0	-0.015	-0.025	31.705	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	67	ARG	1	0.891	0.955	24.652	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	68	ILE	0	0.042	0.018	27.740	0.010	0.010	0.000	0.000	0.000	0.000
40	A	69	LYS	1	0.901	0.941	28.988	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	70	VAL	0	0.003	0.022	23.656	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	71	THR	0	-0.016	-0.020	24.391	0.004	0.004	0.000	0.000	0.000	0.000
43	A	72	ASN	0	-0.006	-0.016	25.458	0.020	0.020	0.000	0.000	0.000	0.000
44	A	73	THR	0	-0.012	-0.016	25.832	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	74	PHE	0	0.024	0.008	20.681	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	75	GLN	0	0.002	0.005	23.251	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	76	GLN	0	-0.011	0.001	25.184	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	77	ALA	0	-0.006	-0.002	23.116	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	78	SER	0	0.028	0.013	20.465	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	79	LYS	1	0.828	0.923	22.686	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	80	TYR	0	-0.052	-0.036	25.893	0.000	0.000	0.000	0.000	0.000	0.000
52	A	81	LYS	1	0.944	0.974	21.765	-0.188	-0.188	0.000	0.000	0.000	0.000
53	A	82	MET	0	-0.015	0.044	21.610	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	83	ASN	0	0.038	0.001	16.339	0.007	0.007	0.000	0.000	0.000	0.000
55	A	84	VAL	0	0.000	0.005	16.026	0.001	0.001	0.000	0.000	0.000	0.000
56	A	85	ALA	0	-0.011	0.010	18.584	0.006	0.006	0.000	0.000	0.000	0.000
57	A	86	ARG	1	0.749	0.835	19.521	0.133	0.133	0.000	0.000	0.000	0.000
58	A	87	THR	0	-0.026	-0.049	20.659	0.024	0.024	0.000	0.000	0.000	0.000
59	A	88	TRP	0	0.012	0.011	22.304	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	89	ALA	0	-0.017	-0.001	20.725	0.021	0.021	0.000	0.000	0.000	0.000
61	A	90	PHE	0	-0.007	-0.013	22.846	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	91	SER	0	0.002	0.006	26.456	0.011	0.011	0.000	0.000	0.000	0.000
63	A	92	HIS	0	0.049	0.020	29.853	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.034	0.024	32.441	0.003	0.003	0.000	0.000	0.000	0.000
65	A	94	GLY	0	0.003	-0.001	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	95	SER	0	-0.025	-0.012	37.264	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.851	0.929	31.923	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	97	PRO	0	0.032	0.016	32.389	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	98	LEU	0	0.000	0.006	24.367	0.008	0.008	0.000	0.000	0.000	0.000
70	A	99	GLN	0	0.026	0.013	27.712	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.004	-0.006	29.856	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	101	ALA	0	-0.011	-0.007	32.702	0.004	0.004	0.000	0.000	0.000	0.000
73	A	102	PRO	0	0.005	-0.004	31.614	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	103	GLY	0	-0.014	-0.002	28.319	0.002	0.002	0.000	0.000	0.000	0.000
75	A	104	VAL	0	-0.033	-0.004	29.048	0.002	0.002	0.000	0.000	0.000	0.000
76	A	105	TYR	0	0.000	-0.041	25.592	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	106	ASN	0	0.003	0.012	28.754	0.014	0.014	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.687	-0.826	24.222	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	108	GLN	0	0.016	0.020	26.282	0.005	0.005	0.000	0.000	0.000	0.000
80	A	109	MET	0	-0.060	-0.026	27.155	0.018	0.018	0.000	0.000	0.000	0.000
81	A	110	PHE	0	0.023	-0.005	20.489	0.004	0.004	0.000	0.000	0.000	0.000
82	A	111	GLN	0	-0.033	-0.020	22.386	0.021	0.021	0.000	0.000	0.000	0.000
83	A	112	GLY	0	-0.031	-0.010	22.812	0.029	0.029	0.000	0.000	0.000	0.000
84	A	113	LEU	0	0.010	-0.009	19.933	0.018	0.018	0.000	0.000	0.000	0.000
85	A	114	ASP	-1	-0.709	-0.802	18.500	0.052	0.052	0.000	0.000	0.000	0.000
86	A	115	PHE	0	0.009	-0.004	18.326	0.053	0.053	0.000	0.000	0.000	0.000
87	A	116	VAL	0	-0.021	-0.005	19.783	0.033	0.033	0.000	0.000	0.000	0.000
88	A	117	ILE	0	0.025	0.018	14.051	0.021	0.021	0.000	0.000	0.000	0.000
89	A	118	SER	0	0.016	-0.002	15.548	0.067	0.067	0.000	0.000	0.000	0.000
90	A	119	GLU	-1	-0.805	-0.887	16.606	0.334	0.334	0.000	0.000	0.000	0.000
91	A	120	ALA	0	0.006	0.006	16.532	0.017	0.017	0.000	0.000	0.000	0.000
92	A	121	LYS	1	0.986	0.992	9.961	-1.318	-1.318	0.000	0.000	0.000	0.000
93	A	122	LYS	1	0.771	0.895	14.568	-0.244	-0.244	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.019	-0.016	17.204	0.008	0.008	0.000	0.000	0.000	0.000
95	A	124	GLY	0	-0.008	0.009	15.117	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	125	ILE	0	-0.078	-0.029	16.179	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	126	HIS	0	-0.019	-0.004	9.688	0.086	0.086	0.000	0.000	0.000	0.000
98	A	127	LEU	0	-0.018	-0.019	14.563	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	128	ILE	0	-0.022	-0.007	15.182	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	129	MET	0	0.002	0.007	16.327	0.064	0.064	0.000	0.000	0.000	0.000
101	A	130	SER	0	-0.008	-0.023	18.963	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.002	-0.014	18.789	0.023	0.023	0.000	0.000	0.000	0.000
103	A	132	VAL	0	-0.061	-0.025	22.754	0.012	0.012	0.000	0.000	0.000	0.000
104	A	133	ASN	0	0.084	0.049	26.520	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	134	ASN	0	0.013	0.007	29.292	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	135	TRP	0	-0.081	-0.058	31.710	0.005	0.005	0.000	0.000	0.000	0.000
107	A	136	ASP	-1	-0.869	-0.949	33.744	-0.079	-0.079	0.000	0.000	0.000	0.000
108	A	137	ALA	0	-0.005	-0.006	36.179	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	138	PHE	0	-0.024	-0.024	34.883	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	139	GLY	0	0.026	0.016	30.728	0.002	0.002	0.000	0.000	0.000	0.000
111	A	140	GLY	0	0.044	0.023	29.980	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	141	LYS	1	0.813	0.910	31.906	0.130	0.130	0.000	0.000	0.000	0.000
113	A	142	LYS	1	0.843	0.914	32.950	0.087	0.087	0.000	0.000	0.000	0.000
114	A	143	GLN	0	0.051	0.032	33.789	0.000	0.000	0.000	0.000	0.000	0.000
115	A	144	TYR	0	-0.008	-0.008	27.182	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	145	VAL	0	0.010	0.010	33.772	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	146	GLU	-1	-0.817	-0.910	36.814	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	147	TRP	0	-0.046	-0.022	31.007	0.002	0.002	0.000	0.000	0.000	0.000
119	A	148	ALA	0	0.013	0.006	36.297	0.002	0.002	0.000	0.000	0.000	0.000
120	A	149	VAL	0	-0.015	0.005	38.050	0.002	0.002	0.000	0.000	0.000	0.000
121	A	150	GLN	0	-0.037	-0.017	40.742	0.003	0.003	0.000	0.000	0.000	0.000
122	A	151	ARG	1	0.862	0.933	37.093	0.107	0.107	0.000	0.000	0.000	0.000
123	A	152	GLY	0	0.026	0.016	41.182	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	153	GLN	0	-0.011	0.005	38.601	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	154	LYS	1	0.899	0.940	42.040	0.090	0.090	0.000	0.000	0.000	0.000
126	A	155	LEU	0	-0.023	-0.003	38.209	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	156	THR	0	0.039	0.016	42.388	0.004	0.004	0.000	0.000	0.000	0.000
128	A	157	SER	0	-0.012	0.004	40.594	0.005	0.005	0.000	0.000	0.000	0.000
129	A	158	ASP	-1	-0.748	-0.880	37.081	-0.104	-0.104	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.762	-0.871	35.916	-0.135	-0.135	0.000	0.000	0.000	0.000
131	A	160	ASP	-1	-0.819	-0.918	35.915	-0.126	-0.126	0.000	0.000	0.000	0.000
132	A	161	PHE	0	-0.061	-0.031	28.047	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	162	PHE	0	-0.041	-0.026	29.973	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	163	THR	0	0.017	-0.005	32.330	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	164	ASN	0	0.034	0.014	34.700	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	165	PRO	0	0.025	0.004	33.165	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	166	MET	0	0.002	0.022	32.520	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	167	VAL	0	0.002	0.009	32.081	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	168	LYS	1	0.889	0.928	29.301	0.208	0.208	0.000	0.000	0.000	0.000
140	A	169	GLY	0	-0.002	0.008	28.056	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	170	PHE	0	-0.007	-0.021	28.034	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	171	TYR	0	-0.021	-0.031	23.218	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	172	LYS	1	0.880	0.920	23.736	0.289	0.289	0.000	0.000	0.000	0.000
144	A	173	ASN	0	-0.019	-0.013	23.075	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	174	ASN	0	0.052	0.043	23.563	0.005	0.005	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.010	0.014	18.879	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	176	LYS	1	0.969	0.986	18.961	0.329	0.329	0.000	0.000	0.000	0.000
148	A	177	VAL	0	-0.020	0.012	18.860	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	178	VAL	0	-0.008	-0.009	17.968	0.016	0.016	0.000	0.000	0.000	0.000
150	A	179	LEU	0	-0.007	-0.006	14.502	0.024	0.024	0.000	0.000	0.000	0.000
151	A	180	THR	0	-0.060	-0.051	14.209	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.769	0.873	15.661	0.067	0.067	0.000	0.000	0.000	0.000
153	A	182	VAL	0	0.018	0.003	14.528	0.007	0.007	0.000	0.000	0.000	0.000
154	A	183	ASN	0	-0.001	0.017	14.889	0.037	0.037	0.000	0.000	0.000	0.000
155	A	184	THR	0	-0.017	-0.042	16.605	0.047	0.047	0.000	0.000	0.000	0.000
156	A	185	ILE	0	-0.047	-0.020	17.863	0.020	0.020	0.000	0.000	0.000	0.000
157	A	186	THR	0	-0.017	-0.036	12.767	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.889	0.959	13.455	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	188	VAL	0	-0.003	0.018	8.545	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	189	ALA	0	0.024	0.009	10.852	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.006	-0.044	10.833	0.044	0.044	0.000	0.000	0.000	0.000
162	A	191	LYS	1	0.862	0.925	8.927	1.591	1.591	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.887	-0.929	6.525	-1.890	-1.890	0.000	0.000	0.000	0.000
164	A	193	ASP	-1	-0.811	-0.889	6.657	1.550	1.550	0.000	0.000	0.000	0.000
165	A	194	PRO	0	-0.007	0.000	5.442	-0.570	-0.570	0.000	0.000	0.000	0.000
166	A	195	THR	0	-0.050	-0.043	7.697	-0.227	-0.227	0.000	0.000	0.000	0.000
167	A	196	ILE	0	-0.057	-0.020	11.131	-0.103	-0.103	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.022	-0.013	10.472	-0.139	-0.139	0.000	0.000	0.000	0.000
169	A	198	SER	0	-0.012	-0.032	11.901	-0.186	-0.186	0.000	0.000	0.000	0.000
170	A	199	TRP	0	0.001	-0.002	12.589	0.187	0.187	0.000	0.000	0.000	0.000
171	A	200	GLU	-1	-0.742	-0.804	16.332	-0.223	-0.223	0.000	0.000	0.000	0.000
172	A	201	LEU	0	-0.005	0.009	19.927	0.019	0.019	0.000	0.000	0.000	0.000
173	A	202	ILE	0	0.006	-0.007	22.195	0.017	0.017	0.000	0.000	0.000	0.000
174	A	203	ASN	0	0.053	0.039	25.457	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	204	GLU	-1	-0.832	-0.886	27.001	-0.098	-0.098	0.000	0.000	0.000	0.000
176	A	205	PRO	0	-0.062	-0.017	27.746	0.010	0.010	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.782	0.856	30.591	0.115	0.115	0.000	0.000	0.000	0.000
178	A	207	CYS	0	-0.012	-0.014	34.061	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	208	PRO	0	0.002	-0.004	35.930	0.000	0.000	0.000	0.000	0.000	0.000
180	A	209	SER	0	-0.037	-0.041	38.911	0.003	0.003	0.000	0.000	0.000	0.000
181	A	210	ASP	-1	-0.738	-0.827	37.597	-0.140	-0.140	0.000	0.000	0.000	0.000
182	A	211	LEU	0	0.012	0.002	37.820	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	212	SER	0	-0.106	-0.079	38.937	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	213	GLY	0	0.007	0.009	35.233	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	214	LYS	1	0.919	0.959	33.636	0.132	0.132	0.000	0.000	0.000	0.000
186	A	215	THR	0	-0.004	-0.023	33.387	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	216	PHE	0	0.021	0.008	27.389	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	217	GLN	0	0.002	0.014	27.925	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	218	ASN	0	0.005	-0.010	28.457	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	219	TRP	0	0.017	0.028	25.484	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	220	VAL	0	0.009	0.000	23.762	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	221	LEU	0	-0.033	-0.013	23.825	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	222	GLU	-1	-0.797	-0.868	23.891	-0.294	-0.294	0.000	0.000	0.000	0.000
194	A	223	MET	0	-0.030	-0.019	23.032	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.000	0.005	19.675	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	225	GLY	0	0.004	0.010	18.507	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	226	TYR	0	-0.030	-0.023	18.966	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	227	LEU	0	0.011	0.026	15.164	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.828	0.882	12.499	0.848	0.848	0.000	0.000	0.000	0.000
200	A	229	SER	0	-0.085	-0.037	14.067	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	230	ILE	0	-0.026	-0.005	15.061	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	231	ASP	-1	-0.765	-0.890	9.913	-1.362	-1.362	0.000	0.000	0.000	0.000
203	A	232	SER	0	0.000	-0.018	10.127	0.109	0.109	0.000	0.000	0.000	0.000
204	A	233	ASN	0	-0.084	-0.030	5.825	-0.779	-0.779	0.000	0.000	0.000	0.000
205	A	234	HIS	1	0.714	0.856	6.972	0.669	0.669	0.000	0.000	0.000	0.000
206	A	235	LEU	0	-0.006	0.010	9.480	0.052	0.052	0.000	0.000	0.000	0.000
207	A	236	LEU	0	-0.028	-0.019	12.249	0.079	0.079	0.000	0.000	0.000	0.000
208	A	237	GLH	0	-0.020	-0.033	15.759	0.025	0.025	0.000	0.000	0.000	0.000
209	A	238	ILE	0	0.025	-0.010	19.144	0.010	0.010	0.000	0.000	0.000	0.000
210	A	239	GLY	0	0.081	0.035	22.591	0.009	0.009	0.000	0.000	0.000	0.000
211	A	240	LEU	0	-0.065	-0.029	24.389	0.024	0.024	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.675	-0.809	26.895	-0.116	-0.116	0.000	0.000	0.000	0.000
213	A	242	GLY	0	0.045	0.010	28.797	0.006	0.006	0.000	0.000	0.000	0.000
214	A	243	PHE	0	-0.079	-0.023	29.649	0.003	0.003	0.000	0.000	0.000	0.000
215	A	244	TYR	0	-0.029	-0.052	31.326	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.060	0.027	33.918	0.005	0.005	0.000	0.000	0.000	0.000
217	A	246	ASN	0	-0.024	-0.031	36.068	0.008	0.008	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.840	-0.923	38.068	-0.109	-0.109	0.000	0.000	0.000	0.000
219	A	248	MET	0	-0.001	0.010	33.993	0.007	0.007	0.000	0.000	0.000	0.000
220	A	249	ARG	1	0.876	0.934	37.600	0.093	0.093	0.000	0.000	0.000	0.000
221	A	250	GLN	0	-0.005	-0.001	39.233	0.001	0.001	0.000	0.000	0.000	0.000
222	A	251	TYR	0	-0.006	0.002	35.962	0.006	0.006	0.000	0.000	0.000	0.000
223	A	252	ASN	0	-0.015	-0.010	35.632	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	253	PRO	0	0.016	0.016	36.868	0.005	0.005	0.000	0.000	0.000	0.000
225	A	254	ASN	0	0.014	-0.019	39.866	0.000	0.000	0.000	0.000	0.000	0.000
226	A	255	SER	0	-0.004	0.013	41.489	0.001	0.001	0.000	0.000	0.000	0.000
227	A	256	TYR	0	0.006	0.021	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	257	ILE	0	-0.023	-0.003	38.237	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	258	PHE	0	0.058	0.001	35.646	0.004	0.004	0.000	0.000	0.000	0.000
230	A	259	GLY	0	0.036	0.033	35.971	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	260	THR	0	-0.037	-0.009	30.831	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	261	ASN	0	-0.031	-0.038	30.766	0.013	0.013	0.000	0.000	0.000	0.000
233	A	262	PHE	0	-0.019	0.005	25.700	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	263	ILE	0	0.058	0.038	27.223	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	264	SER	0	0.027	-0.006	27.318	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	265	ASN	0	0.019	-0.003	26.813	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	266	ASN	0	0.019	-0.006	23.189	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	267	GLN	0	0.017	0.019	22.615	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	268	VAL	0	-0.043	-0.002	21.772	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	269	GLN	0	0.024	0.004	18.508	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	270	GLY	0	0.001	0.002	17.297	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	271	ILE	0	-0.022	0.009	16.990	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	272	ASP	-1	-0.746	-0.847	13.916	-0.848	-0.848	0.000	0.000	0.000	0.000
244	A	273	PHE	0	-0.018	-0.021	14.849	0.033	0.033	0.000	0.000	0.000	0.000
245	A	274	THR	0	-0.017	-0.002	18.049	0.015	0.015	0.000	0.000	0.000	0.000
246	A	275	THR	0	0.002	-0.011	21.133	0.002	0.002	0.000	0.000	0.000	0.000
247	A	276	ILE	0	-0.030	-0.006	23.561	0.005	0.005	0.000	0.000	0.000	0.000
248	A	277	HIS	0	-0.053	-0.030	26.661	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	278	MET	0	-0.062	-0.034	29.242	0.000	0.000	0.000	0.000	0.000	0.000
250	A	279	TYR	0	0.017	-0.020	31.286	0.012	0.012	0.000	0.000	0.000	0.000
251	A	280	PRO	0	0.011	0.009	35.490	0.001	0.001	0.000	0.000	0.000	0.000
252	A	281	ASN	0	0.001	0.000	38.551	0.001	0.001	0.000	0.000	0.000	0.000
253	A	282	GLN	0	0.073	0.061	36.519	0.005	0.005	0.000	0.000	0.000	0.000
254	A	283	TRP	0	0.011	-0.001	32.370	0.001	0.001	0.000	0.000	0.000	0.000
255	A	284	LEU	0	-0.027	0.004	40.076	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	285	PRO	0	0.025	0.031	42.978	0.004	0.004	0.000	0.000	0.000	0.000
257	A	286	GLY	0	0.014	-0.006	45.526	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	287	LEU	0	-0.017	0.008	44.556	0.001	0.001	0.000	0.000	0.000	0.000
259	A	288	THR	0	0.038	0.015	47.298	0.001	0.001	0.000	0.000	0.000	0.000
260	A	289	GLN	0	-0.023	-0.037	41.681	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	290	GLU	-1	-0.905	-0.948	43.829	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	291	ALA	0	0.019	0.007	44.209	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	292	GLN	0	-0.028	-0.022	41.308	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	293	ASP	-1	-0.820	-0.905	39.704	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	294	LYS	1	0.927	0.968	39.188	0.049	0.049	0.000	0.000	0.000	0.000
266	A	295	TRP	0	-0.017	-0.017	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	296	ALA	0	0.004	-0.004	35.819	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.044	-0.032	34.598	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	298	GLN	0	0.027	0.017	34.622	0.000	0.000	0.000	0.000	0.000	0.000
270	A	299	TRP	0	-0.013	0.005	31.418	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	300	ILE	0	0.015	-0.011	28.805	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	301	GLN	0	-0.062	-0.032	29.924	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	302	VAL	0	0.039	0.020	31.174	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.857	0.944	27.727	0.132	0.132	0.000	0.000	0.000	0.000
275	A	304	ILE	0	0.003	-0.005	26.471	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.854	-0.918	26.832	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	306	ASP	-1	-0.770	-0.892	28.222	-0.164	-0.164	0.000	0.000	0.000	0.000
278	A	307	SER	0	-0.035	-0.024	22.054	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	308	LYS	1	0.952	0.973	23.254	0.105	0.105	0.000	0.000	0.000	0.000
280	A	309	MET	0	-0.054	-0.015	24.350	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	310	LEU	0	-0.043	-0.021	22.927	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	311	LYS	1	0.850	0.938	20.563	0.199	0.199	0.000	0.000	0.000	0.000
283	A	312	LYS	1	0.863	0.933	18.127	0.385	0.385	0.000	0.000	0.000	0.000
284	A	313	PRO	0	-0.003	0.019	15.750	0.047	0.047	0.000	0.000	0.000	0.000
285	A	314	LEU	0	-0.046	-0.007	18.912	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	315	LEU	0	-0.035	-0.012	18.665	0.014	0.014	0.000	0.000	0.000	0.000
287	A	316	ILE	0	0.011	-0.006	21.676	0.000	0.000	0.000	0.000	0.000	0.000
288	A	317	ALA	0	0.027	0.006	22.986	0.012	0.012	0.000	0.000	0.000	0.000
289	A	318	GLU	-1	-0.724	-0.815	24.368	-0.087	-0.087	0.000	0.000	0.000	0.000
290	A	319	PHE	0	-0.005	-0.002	26.775	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	320	GLY	0	0.073	0.038	30.784	0.006	0.006	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.865	0.924	33.427	0.028	0.028	0.000	0.000	0.000	0.000
293	A	322	SER	0	0.076	0.046	37.086	0.007	0.007	0.000	0.000	0.000	0.000
294	A	323	THR	0	-0.010	-0.016	39.454	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	324	LYS	1	0.945	0.973	41.484	0.020	0.020	0.000	0.000	0.000	0.000
296	A	325	THR	0	-0.061	-0.027	42.138	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	326	PRO	0	0.043	0.016	44.862	0.003	0.003	0.000	0.000	0.000	0.000
298	A	327	GLY	0	0.030	0.008	48.154	0.000	0.000	0.000	0.000	0.000	0.000
299	A	328	TYR	0	-0.054	-0.013	39.837	0.001	0.001	0.000	0.000	0.000	0.000
300	A	329	THR	0	0.046	0.016	44.686	0.002	0.002	0.000	0.000	0.000	0.000
301	A	330	VAL	0	0.058	0.017	38.774	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	331	ALA	0	0.057	0.039	39.745	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	332	LYS	1	0.932	0.973	40.373	0.005	0.005	0.000	0.000	0.000	0.000
304	A	333	ARG	1	0.860	0.929	35.254	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	334	ASP	-1	-0.756	-0.852	35.638	0.013	0.013	0.000	0.000	0.000	0.000
306	A	335	ASN	0	0.023	0.001	35.632	0.001	0.001	0.000	0.000	0.000	0.000
307	A	336	TYR	0	-0.024	-0.010	33.832	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	337	PHE	0	0.021	-0.002	30.760	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	338	GLU	-1	-0.834	-0.917	31.561	0.007	0.007	0.000	0.000	0.000	0.000
310	A	339	LYS	1	0.879	0.955	32.681	0.039	0.039	0.000	0.000	0.000	0.000
311	A	340	ILE	0	-0.006	0.004	28.783	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	341	TYR	0	0.014	-0.007	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	342	GLY	0	0.029	0.017	28.197	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	343	THR	0	-0.051	-0.032	29.954	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	344	ILE	0	0.019	0.013	23.879	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	345	PHE	0	0.016	0.002	25.021	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	346	ASN	0	0.004	-0.009	26.349	0.005	0.005	0.000	0.000	0.000	0.000
318	A	347	CYS	0	-0.009	0.035	26.046	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	348	ALA	0	0.018	0.013	21.812	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	349	LYS	1	0.857	0.934	22.963	0.015	0.015	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.060	-0.035	25.033	0.003	0.003	0.000	0.000	0.000	0.000
322	A	351	GLY	0	0.022	0.019	22.843	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	352	GLY	0	-0.041	-0.023	23.179	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	353	PRO	0	-0.020	-0.027	21.186	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	354	CYS	0	-0.024	0.002	21.175	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	355	GLY	0	0.059	0.025	18.638	0.008	0.008	0.000	0.000	0.000	0.000
327	A	356	GLY	0	0.005	-0.007	18.762	0.004	0.004	0.000	0.000	0.000	0.000
328	A	357	GLY	0	-0.018	-0.015	21.408	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.060	-0.015	20.362	0.012	0.012	0.000	0.000	0.000	0.000
330	A	359	PHE	0	0.015	0.011	24.475	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	360	TRP	0	-0.004	-0.012	27.613	0.002	0.002	0.000	0.000	0.000	0.000
332	A	361	GLN	0	0.032	-0.017	29.451	0.003	0.003	0.000	0.000	0.000	0.000
333	A	362	VAL	0	-0.048	-0.005	27.822	0.007	0.007	0.000	0.000	0.000	0.000
334	A	363	LEU	0	-0.038	0.006	30.281	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	364	GLY	0	0.062	0.014	31.827	0.008	0.008	0.000	0.000	0.000	0.000
336	A	365	GLN	0	-0.020	-0.035	32.342	0.001	0.001	0.000	0.000	0.000	0.000
337	A	366	GLY	0	0.007	0.004	35.555	0.002	0.002	0.000	0.000	0.000	0.000
338	A	367	MET	0	-0.049	-0.011	31.800	0.003	0.003	0.000	0.000	0.000	0.000
339	A	368	SER	0	0.093	0.048	36.999	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	369	SER	0	0.001	0.011	38.654	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	370	PHE	0	-0.066	-0.045	34.474	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	371	ASP	-1	-0.876	-0.939	36.697	0.002	0.002	0.000	0.000	0.000	0.000
343	A	372	ASP	-1	-0.744	-0.867	35.166	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	373	GLY	0	-0.125	-0.065	38.589	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	374	TYR	0	-0.044	-0.057	34.329	0.004	0.004	0.000	0.000	0.000	0.000
346	A	375	GLN	0	0.015	0.045	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	376	VAL	0	-0.015	-0.004	32.034	0.003	0.003	0.000	0.000	0.000	0.000
348	A	377	VAL	0	0.053	0.037	32.633	0.003	0.003	0.000	0.000	0.000	0.000
349	A	378	LEU	0	0.022	0.003	28.072	0.002	0.002	0.000	0.000	0.000	0.000
350	A	379	GLN	0	-0.028	-0.023	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.847	-0.912	34.803	0.044	0.044	0.000	0.000	0.000	0.000
352	A	381	SER	0	-0.035	-0.013	34.745	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	382	PRO	0	0.028	0.020	34.989	0.001	0.001	0.000	0.000	0.000	0.000
354	A	383	SER	0	-0.035	-0.045	35.159	0.004	0.004	0.000	0.000	0.000	0.000
355	A	384	THR	0	-0.009	-0.028	32.506	0.000	0.000	0.000	0.000	0.000	0.000
356	A	385	SER	0	-0.018	-0.021	30.795	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	386	ARG	1	0.919	0.972	30.189	-0.068	-0.068	0.000	0.000	0.000	0.000
358	A	387	VAL	0	0.035	0.017	31.150	0.002	0.002	0.000	0.000	0.000	0.000
359	A	388	ILE	0	-0.006	-0.008	26.361	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	389	LEU	0	-0.005	0.003	25.814	0.000	0.000	0.000	0.000	0.000	0.000
361	A	390	LEU	0	-0.022	-0.022	26.390	0.006	0.006	0.000	0.000	0.000	0.000
362	A	391	GLN	0	0.029	0.017	24.788	0.008	0.008	0.000	0.000	0.000	0.000
363	A	392	SER	0	0.020	-0.007	22.234	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	393	LEU	0	-0.060	-0.024	22.338	0.008	0.008	0.000	0.000	0.000	0.000
365	A	394	ARG	1	0.804	0.921	23.899	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	395	LEU	0	0.046	0.017	20.629	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	396	SER	0	-0.096	-0.046	19.119	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	397	LYS	1	0.907	0.954	19.479	-0.050	-0.050	0.000	0.000	0.000	0.000
369	A	398	LEU	0	-0.031	0.009	20.182	0.000	0.000	0.000	0.000	0.000	0.000
370	A	399	SER	0	0.044	0.031	16.642	-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:30:ASN)