FMO DATABASE

FMODB ID: NNK5Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6632169.387319
FMO2-HF: Nuclear repulsion	6484685.729145
FMO2-HF: Total energy	-147483.658174
FMO2-MP2: Total energy	-147914.640294

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.
-4.78	0.534	0.857	-2.683	-3.486	-0.003

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 : -0.028

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	0.049	0.044	2.287	-4.179	1.068	0.859	-2.653	-3.452	-0.003
4	A	33	VAL	0	-0.043	-0.023	5.290	-0.052	0.011	-0.001	-0.007	-0.055	0.000
5	A	34	TYR	0	0.009	0.009	5.739	0.051	0.051	0.000	0.000	0.000	0.000
6	A	35	THR	0	-0.008	-0.024	9.132	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	36	ASP	-1	-0.902	-0.941	11.716	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	37	GLY	0	0.031	0.015	13.326	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	38	THR	0	-0.032	-0.023	16.937	0.021	0.021	0.000	0.000	0.000	0.000
10	A	39	HIS	1	0.908	0.951	15.168	0.033	0.033	0.000	0.000	0.000	0.000
11	A	40	PHE	0	0.039	0.032	12.678	0.006	0.006	0.000	0.000	0.000	0.000
12	A	41	ALA	0	-0.014	-0.014	9.541	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	42	LEU	0	0.039	0.019	5.762	0.132	0.132	0.000	0.000	0.000	0.000
14	A	43	ASN	0	-0.003	-0.008	4.227	-1.013	-1.009	-0.001	-0.023	0.021	0.000
15	A	44	GLY	0	0.041	0.021	5.638	0.081	0.081	0.000	0.000	0.000	0.000
16	A	45	LYS	1	0.934	0.981	8.175	0.283	0.283	0.000	0.000	0.000	0.000
17	A	46	SER	0	0.002	-0.002	10.617	0.045	0.045	0.000	0.000	0.000	0.000
18	A	47	LEU	0	-0.020	0.008	11.822	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	48	TYR	0	-0.013	-0.024	13.857	0.015	0.015	0.000	0.000	0.000	0.000
20	A	49	ILE	0	-0.018	-0.008	15.918	0.010	0.010	0.000	0.000	0.000	0.000
21	A	50	ASN	0	-0.036	-0.043	18.485	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	51	GLY	0	0.030	0.002	21.474	0.014	0.014	0.000	0.000	0.000	0.000
23	A	52	PHE	0	-0.030	-0.020	22.416	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	53	ASN	0	0.016	0.010	23.433	0.040	0.040	0.000	0.000	0.000	0.000
25	A	54	ALA	0	0.045	0.008	25.016	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	55	TYR	0	0.053	0.039	25.428	0.026	0.026	0.000	0.000	0.000	0.000
27	A	56	TRP	0	-0.025	-0.018	26.633	0.022	0.022	0.000	0.000	0.000	0.000
28	A	57	LEU	0	-0.004	0.002	22.558	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	58	MET	0	0.066	0.041	23.988	0.005	0.005	0.000	0.000	0.000	0.000
30	A	59	TYR	0	0.005	-0.010	25.494	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	60	ILE	0	0.004	-0.005	28.931	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.001	0.014	25.297	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	62	TYR	0	0.003	0.007	27.277	0.004	0.004	0.000	0.000	0.000	0.000
34	A	63	ASP	-1	-0.845	-0.905	29.153	0.184	0.184	0.000	0.000	0.000	0.000
35	A	64	PRO	0	0.026	0.003	30.530	0.008	0.008	0.000	0.000	0.000	0.000
36	A	65	SER	0	-0.052	-0.021	31.595	0.000	0.000	0.000	0.000	0.000	0.000
37	A	66	THR	0	-0.016	-0.024	31.547	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	67	ARG	1	0.898	0.964	24.698	-0.336	-0.336	0.000	0.000	0.000	0.000
39	A	68	ILE	0	0.041	0.016	27.797	0.017	0.017	0.000	0.000	0.000	0.000
40	A	69	LYS	1	0.880	0.922	29.135	-0.172	-0.172	0.000	0.000	0.000	0.000
41	A	70	VAL	0	0.006	0.029	23.711	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	71	THR	0	-0.020	-0.053	24.566	0.009	0.009	0.000	0.000	0.000	0.000
43	A	72	ASN	0	-0.014	-0.014	25.647	0.006	0.006	0.000	0.000	0.000	0.000
44	A	73	THR	0	-0.035	-0.032	25.902	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	74	PHE	0	0.038	0.014	20.823	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	75	GLN	0	-0.011	-0.004	23.420	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	76	GLN	0	-0.045	-0.028	25.510	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	77	ALA	0	0.005	0.006	22.939	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	78	SER	0	0.025	0.019	20.792	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	79	LYS	1	0.911	0.972	22.609	-0.162	-0.162	0.000	0.000	0.000	0.000
51	A	80	TYR	0	-0.063	-0.047	25.823	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	81	LYS	1	0.948	0.972	21.726	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	82	MET	0	-0.019	0.040	21.518	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	83	ASN	0	0.049	0.010	16.047	0.025	0.025	0.000	0.000	0.000	0.000
55	A	84	VAL	0	0.000	0.005	16.059	0.048	0.048	0.000	0.000	0.000	0.000
56	A	85	ALA	0	-0.007	0.011	18.487	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	86	ARG	1	0.741	0.839	19.264	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	87	THR	0	-0.029	-0.046	20.397	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	88	TRP	0	0.012	0.012	22.048	0.014	0.014	0.000	0.000	0.000	0.000
60	A	89	ALA	0	-0.016	0.001	20.486	0.017	0.017	0.000	0.000	0.000	0.000
61	A	90	PHE	0	-0.009	-0.011	22.575	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	91	SER	0	0.000	0.002	26.191	0.003	0.003	0.000	0.000	0.000	0.000
63	A	92	HIS	0	0.044	0.020	29.576	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.033	0.024	32.172	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	94	GLY	0	0.006	0.000	34.475	0.008	0.008	0.000	0.000	0.000	0.000
66	A	95	SER	0	-0.034	-0.017	36.986	0.004	0.004	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.889	0.951	31.795	-0.200	-0.200	0.000	0.000	0.000	0.000
68	A	97	PRO	0	0.042	0.021	32.105	0.011	0.011	0.000	0.000	0.000	0.000
69	A	98	LEU	0	0.001	0.007	24.027	0.005	0.005	0.000	0.000	0.000	0.000
70	A	99	GLN	0	0.024	0.007	27.717	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.011	-0.010	29.596	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	101	ALA	0	-0.008	-0.005	32.560	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	102	PRO	0	-0.006	-0.008	31.405	0.013	0.013	0.000	0.000	0.000	0.000
74	A	103	GLY	0	-0.006	0.004	28.382	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	104	VAL	0	-0.032	0.000	29.201	0.007	0.007	0.000	0.000	0.000	0.000
76	A	105	TYR	0	0.002	-0.054	25.190	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	106	ASN	0	0.007	0.009	28.647	0.005	0.005	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.711	-0.861	24.161	0.392	0.392	0.000	0.000	0.000	0.000
79	A	108	GLN	0	-0.017	0.001	26.021	0.016	0.016	0.000	0.000	0.000	0.000
80	A	109	MET	0	-0.059	-0.027	26.874	0.015	0.015	0.000	0.000	0.000	0.000
81	A	110	PHE	0	0.024	-0.005	20.485	0.020	0.020	0.000	0.000	0.000	0.000
82	A	111	GLN	0	-0.025	-0.009	22.062	0.028	0.028	0.000	0.000	0.000	0.000
83	A	112	GLY	0	-0.023	-0.005	22.598	0.023	0.023	0.000	0.000	0.000	0.000
84	A	113	LEU	0	0.011	-0.007	19.576	0.007	0.007	0.000	0.000	0.000	0.000
85	A	114	ASP	-1	-0.709	-0.827	18.247	0.632	0.632	0.000	0.000	0.000	0.000
86	A	115	PHE	0	0.008	-0.006	18.186	0.064	0.064	0.000	0.000	0.000	0.000
87	A	116	VAL	0	-0.025	-0.005	19.656	0.007	0.007	0.000	0.000	0.000	0.000
88	A	117	ILE	0	0.018	0.016	13.918	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	118	SER	0	0.018	-0.005	15.581	0.053	0.053	0.000	0.000	0.000	0.000
90	A	119	GLU	-1	-0.869	-0.897	16.629	0.418	0.418	0.000	0.000	0.000	0.000
91	A	120	ALA	0	-0.003	0.000	16.571	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	121	LYS	1	0.988	0.998	10.570	-1.256	-1.256	0.000	0.000	0.000	0.000
93	A	122	LYS	1	0.881	0.953	14.800	-0.432	-0.432	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.028	-0.014	17.519	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	124	GLY	0	-0.021	-0.002	15.223	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	125	ILE	0	-0.073	-0.024	16.107	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	126	HIS	0	-0.022	0.000	9.702	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	127	LEU	0	-0.023	-0.024	14.298	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	128	ILE	0	-0.018	-0.003	14.933	0.048	0.048	0.000	0.000	0.000	0.000
100	A	129	MET	0	0.002	0.005	16.113	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	130	SER	0	-0.011	-0.012	18.717	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.011	-0.019	18.619	0.006	0.006	0.000	0.000	0.000	0.000
103	A	132	VAL	0	-0.047	-0.014	22.538	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	133	ASN	0	0.099	0.053	26.310	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	134	ASN	0	0.032	0.020	29.082	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	135	TRP	0	-0.080	-0.060	31.526	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	136	ASP	-1	-0.887	-0.953	33.525	0.146	0.146	0.000	0.000	0.000	0.000
108	A	137	ALA	0	-0.017	-0.013	35.958	0.001	0.001	0.000	0.000	0.000	0.000
109	A	138	PHE	0	-0.034	-0.026	34.628	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	139	GLY	0	0.032	0.021	30.485	0.004	0.004	0.000	0.000	0.000	0.000
111	A	140	GLY	0	0.044	0.023	29.752	0.011	0.011	0.000	0.000	0.000	0.000
112	A	141	LYS	1	0.821	0.922	31.731	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	142	LYS	1	0.969	0.996	32.764	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	143	GLN	0	0.049	0.030	33.186	0.003	0.003	0.000	0.000	0.000	0.000
115	A	144	TYR	0	-0.005	-0.005	26.974	0.000	0.000	0.000	0.000	0.000	0.000
116	A	145	VAL	0	0.006	0.007	33.578	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	146	GLU	-1	-0.887	-0.951	36.638	0.097	0.097	0.000	0.000	0.000	0.000
118	A	147	TRP	0	-0.042	-0.022	30.819	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	148	ALA	0	0.006	-0.002	36.212	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	149	VAL	0	-0.008	0.010	37.877	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	150	GLN	0	-0.047	-0.022	40.458	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	151	ARG	1	0.859	0.933	37.118	-0.126	-0.126	0.000	0.000	0.000	0.000
123	A	152	GLY	0	0.017	0.014	41.004	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	153	GLN	0	-0.018	-0.005	38.484	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	154	LYS	1	0.915	0.954	41.894	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	155	LEU	0	-0.023	-0.004	38.074	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	156	THR	0	0.012	0.007	42.243	0.002	0.002	0.000	0.000	0.000	0.000
128	A	157	SER	0	0.027	0.023	40.420	0.000	0.000	0.000	0.000	0.000	0.000
129	A	158	ASP	-1	-0.783	-0.914	36.856	0.108	0.108	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.791	-0.908	35.788	0.099	0.099	0.000	0.000	0.000	0.000
131	A	160	ASP	-1	-0.829	-0.924	35.797	0.080	0.080	0.000	0.000	0.000	0.000
132	A	161	PHE	0	-0.074	-0.037	27.905	0.003	0.003	0.000	0.000	0.000	0.000
133	A	162	PHE	0	-0.039	-0.028	29.510	0.006	0.006	0.000	0.000	0.000	0.000
134	A	163	THR	0	0.018	-0.004	32.243	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	164	ASN	0	0.031	0.013	34.610	0.001	0.001	0.000	0.000	0.000	0.000
136	A	165	PRO	0	0.017	-0.002	33.075	0.009	0.009	0.000	0.000	0.000	0.000
137	A	166	MET	0	0.013	0.025	32.409	0.008	0.008	0.000	0.000	0.000	0.000
138	A	167	VAL	0	0.002	0.015	31.962	0.010	0.010	0.000	0.000	0.000	0.000
139	A	168	LYS	1	0.893	0.936	29.179	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	169	GLY	0	-0.006	0.006	27.928	0.013	0.013	0.000	0.000	0.000	0.000
141	A	170	PHE	0	-0.012	-0.017	27.886	0.014	0.014	0.000	0.000	0.000	0.000
142	A	171	TYR	0	-0.014	-0.031	23.090	0.021	0.021	0.000	0.000	0.000	0.000
143	A	172	LYS	1	0.942	0.970	23.598	-0.112	-0.112	0.000	0.000	0.000	0.000
144	A	173	ASN	0	-0.020	-0.013	22.923	0.026	0.026	0.000	0.000	0.000	0.000
145	A	174	ASN	0	0.054	0.053	23.376	0.031	0.031	0.000	0.000	0.000	0.000
146	A	175	VAL	0	-0.002	0.013	18.712	0.035	0.035	0.000	0.000	0.000	0.000
147	A	176	LYS	1	0.972	0.985	18.837	-0.194	-0.194	0.000	0.000	0.000	0.000
148	A	177	VAL	0	-0.025	0.013	18.954	0.049	0.049	0.000	0.000	0.000	0.000
149	A	178	VAL	0	-0.001	-0.005	17.630	0.046	0.046	0.000	0.000	0.000	0.000
150	A	179	LEU	0	-0.015	-0.012	14.273	0.070	0.070	0.000	0.000	0.000	0.000
151	A	180	THR	0	-0.073	-0.061	14.200	0.120	0.120	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.796	0.905	15.903	-0.489	-0.489	0.000	0.000	0.000	0.000
153	A	182	VAL	0	0.013	0.004	14.952	0.130	0.130	0.000	0.000	0.000	0.000
154	A	183	ASN	0	0.004	0.014	14.749	-0.167	-0.167	0.000	0.000	0.000	0.000
155	A	184	THR	0	-0.032	-0.040	16.439	0.024	0.024	0.000	0.000	0.000	0.000
156	A	185	ILE	0	-0.045	-0.017	17.742	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	186	THR	0	-0.020	-0.029	12.700	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.902	0.961	13.304	-0.518	-0.518	0.000	0.000	0.000	0.000
159	A	188	VAL	0	0.004	0.022	8.285	0.047	0.047	0.000	0.000	0.000	0.000
160	A	189	ALA	0	0.026	0.008	11.052	-0.193	-0.193	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.004	-0.027	10.644	0.273	0.273	0.000	0.000	0.000	0.000
162	A	191	LYS	1	0.923	0.960	9.696	-0.827	-0.827	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.938	-0.967	6.786	1.839	1.839	0.000	0.000	0.000	0.000
164	A	193	ASP	-1	-0.840	-0.931	6.223	3.169	3.169	0.000	0.000	0.000	0.000
165	A	194	PRO	0	-0.006	0.002	5.547	-0.675	-0.675	0.000	0.000	0.000	0.000
166	A	195	THR	0	-0.026	-0.011	7.561	-0.574	-0.574	0.000	0.000	0.000	0.000
167	A	196	ILE	0	-0.062	-0.022	10.811	-0.274	-0.274	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.019	-0.012	10.217	0.100	0.100	0.000	0.000	0.000	0.000
169	A	198	SER	0	-0.019	-0.037	11.731	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	199	TRP	0	0.004	0.003	12.417	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	200	GLU	-1	-0.742	-0.810	16.144	0.216	0.216	0.000	0.000	0.000	0.000
172	A	201	LEU	0	-0.011	0.003	19.757	0.005	0.005	0.000	0.000	0.000	0.000
173	A	202	ILE	0	0.004	-0.006	22.045	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	203	ASN	0	0.059	0.034	25.289	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	204	GLU	-1	-0.834	-0.883	26.817	0.132	0.132	0.000	0.000	0.000	0.000
176	A	205	PRO	0	-0.061	-0.016	27.612	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.774	0.862	30.451	-0.112	-0.112	0.000	0.000	0.000	0.000
178	A	207	CYS	0	-0.010	-0.017	33.991	0.005	0.005	0.000	0.000	0.000	0.000
179	A	208	PRO	0	-0.004	-0.004	35.821	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	209	SER	0	-0.039	-0.026	38.764	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	210	ASP	-1	-0.737	-0.827	37.530	0.052	0.052	0.000	0.000	0.000	0.000
182	A	211	LEU	0	0.014	-0.001	37.755	0.002	0.002	0.000	0.000	0.000	0.000
183	A	212	SER	0	-0.098	-0.073	38.711	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	213	GLY	0	-0.001	0.003	35.197	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	214	LYS	1	0.927	0.959	33.601	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	215	THR	0	-0.014	-0.022	33.359	0.003	0.003	0.000	0.000	0.000	0.000
187	A	216	PHE	0	0.029	0.013	27.432	0.006	0.006	0.000	0.000	0.000	0.000
188	A	217	GLN	0	0.015	0.023	27.966	0.011	0.011	0.000	0.000	0.000	0.000
189	A	218	ASN	0	0.004	-0.010	28.436	0.001	0.001	0.000	0.000	0.000	0.000
190	A	219	TRP	0	0.031	0.031	25.344	0.003	0.003	0.000	0.000	0.000	0.000
191	A	220	VAL	0	0.008	0.000	23.692	0.012	0.012	0.000	0.000	0.000	0.000
192	A	221	LEU	0	-0.039	-0.016	23.788	0.009	0.009	0.000	0.000	0.000	0.000
193	A	222	GLU	-1	-0.867	-0.927	23.883	0.109	0.109	0.000	0.000	0.000	0.000
194	A	223	MET	0	-0.028	-0.022	22.910	0.013	0.013	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.004	0.006	19.578	0.026	0.026	0.000	0.000	0.000	0.000
196	A	225	GLY	0	0.001	0.009	18.475	0.016	0.016	0.000	0.000	0.000	0.000
197	A	226	TYR	0	-0.002	-0.008	18.956	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	227	LEU	0	0.010	0.026	14.951	0.014	0.014	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.850	0.908	12.886	-0.226	-0.226	0.000	0.000	0.000	0.000
200	A	229	SER	0	-0.093	-0.050	14.058	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	230	ILE	0	-0.026	-0.005	14.893	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	231	ASP	-1	-0.796	-0.900	9.856	1.069	1.069	0.000	0.000	0.000	0.000
203	A	232	SER	0	0.020	0.008	10.413	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	233	ASN	0	-0.054	-0.016	5.663	-0.495	-0.495	0.000	0.000	0.000	0.000
205	A	234	HIS	1	0.717	0.854	6.890	-1.314	-1.314	0.000	0.000	0.000	0.000
206	A	235	LEU	0	-0.007	0.011	9.347	-0.131	-0.131	0.000	0.000	0.000	0.000
207	A	236	LEU	0	-0.031	-0.014	12.163	0.046	0.046	0.000	0.000	0.000	0.000
208	A	237	GLH	0	-0.028	-0.046	15.664	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	238	ILE	0	0.025	-0.014	19.046	0.014	0.014	0.000	0.000	0.000	0.000
210	A	239	GLY	0	0.100	0.045	22.487	0.008	0.008	0.000	0.000	0.000	0.000
211	A	240	LEU	0	-0.071	-0.025	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	241	GLU	-1	-0.668	-0.819	27.023	0.118	0.118	0.000	0.000	0.000	0.000
213	A	242	GLY	0	0.034	0.005	29.204	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	243	PHE	0	-0.055	-0.015	30.052	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	244	TYR	0	-0.036	-0.044	31.805	0.005	0.005	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.066	0.027	34.429	0.002	0.002	0.000	0.000	0.000	0.000
217	A	246	ASN	0	-0.004	-0.019	36.468	0.000	0.000	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.863	-0.933	38.698	0.024	0.024	0.000	0.000	0.000	0.000
219	A	248	MET	0	-0.008	0.006	34.763	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	249	ARG	1	0.887	0.937	38.338	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	250	GLN	0	-0.005	-0.004	39.845	0.002	0.002	0.000	0.000	0.000	0.000
222	A	251	TYR	0	0.000	0.007	36.545	0.000	0.000	0.000	0.000	0.000	0.000
223	A	252	ASN	0	-0.017	-0.016	36.133	0.007	0.007	0.000	0.000	0.000	0.000
224	A	253	PRO	0	0.004	0.009	37.308	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	254	ASN	0	0.010	-0.016	40.329	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	255	SER	0	-0.010	0.012	42.040	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	256	TYR	0	-0.003	0.021	40.816	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	257	ILE	0	-0.018	-0.003	38.443	0.000	0.000	0.000	0.000	0.000	0.000
229	A	258	PHE	0	0.051	0.002	35.547	0.001	0.001	0.000	0.000	0.000	0.000
230	A	259	GLY	0	0.037	0.032	35.896	0.005	0.005	0.000	0.000	0.000	0.000
231	A	260	THR	0	-0.039	-0.010	30.681	0.003	0.003	0.000	0.000	0.000	0.000
232	A	261	ASN	0	-0.038	-0.034	30.859	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	262	PHE	0	-0.008	0.003	26.085	0.002	0.002	0.000	0.000	0.000	0.000
234	A	263	ILE	0	0.062	0.036	27.799	0.004	0.004	0.000	0.000	0.000	0.000
235	A	264	SER	0	0.024	-0.003	27.930	0.001	0.001	0.000	0.000	0.000	0.000
236	A	265	ASN	0	0.018	-0.009	26.714	0.006	0.006	0.000	0.000	0.000	0.000
237	A	266	ASN	0	0.020	-0.007	23.463	0.022	0.022	0.000	0.000	0.000	0.000
238	A	267	GLN	0	0.012	0.016	23.205	0.001	0.001	0.000	0.000	0.000	0.000
239	A	268	VAL	0	-0.042	-0.001	21.730	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	269	GLN	0	0.020	0.003	18.785	0.019	0.019	0.000	0.000	0.000	0.000
241	A	270	GLY	0	-0.010	-0.008	17.329	0.003	0.003	0.000	0.000	0.000	0.000
242	A	271	ILE	0	-0.029	0.000	16.978	0.043	0.043	0.000	0.000	0.000	0.000
243	A	272	ASP	-1	-0.760	-0.865	14.017	0.244	0.244	0.000	0.000	0.000	0.000
244	A	273	PHE	0	-0.024	-0.026	15.242	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	274	THR	0	-0.017	-0.002	18.788	0.010	0.010	0.000	0.000	0.000	0.000
246	A	275	THR	0	0.012	-0.006	21.680	0.011	0.011	0.000	0.000	0.000	0.000
247	A	276	ILE	0	-0.046	-0.014	24.056	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	277	HIS	0	-0.055	-0.035	26.710	0.017	0.017	0.000	0.000	0.000	0.000
249	A	278	MET	0	-0.062	-0.037	29.560	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	279	TYR	0	0.015	-0.013	31.124	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	280	PRO	0	0.004	0.000	35.746	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	281	ASN	0	-0.017	-0.023	38.893	0.000	0.000	0.000	0.000	0.000	0.000
253	A	282	GLN	0	0.047	0.030	36.637	0.001	0.001	0.000	0.000	0.000	0.000
254	A	283	TRP	0	0.014	0.003	32.743	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	284	LEU	0	-0.028	-0.001	40.288	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	285	PRO	0	0.024	0.033	43.349	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	286	GLY	0	0.018	-0.006	45.777	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	287	LEU	0	-0.013	0.007	44.955	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	288	THR	0	0.031	0.011	47.597	0.002	0.002	0.000	0.000	0.000	0.000
260	A	289	GLN	0	-0.017	-0.016	42.290	0.003	0.003	0.000	0.000	0.000	0.000
261	A	290	GLU	-1	-0.895	-0.943	43.989	0.034	0.034	0.000	0.000	0.000	0.000
262	A	291	ALA	0	0.019	0.009	44.403	0.000	0.000	0.000	0.000	0.000	0.000
263	A	292	GLN	0	-0.037	-0.028	41.529	0.002	0.002	0.000	0.000	0.000	0.000
264	A	293	ASP	-1	-0.890	-0.951	39.891	0.056	0.056	0.000	0.000	0.000	0.000
265	A	294	LYS	1	0.931	0.968	39.369	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	295	TRP	0	-0.018	-0.011	35.184	0.000	0.000	0.000	0.000	0.000	0.000
267	A	296	ALA	0	0.005	-0.011	35.911	0.001	0.001	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.050	-0.023	34.863	0.001	0.001	0.000	0.000	0.000	0.000
269	A	298	GLN	0	0.032	0.009	34.862	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	299	TRP	0	-0.021	-0.004	31.876	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	300	ILE	0	0.017	-0.010	29.060	0.003	0.003	0.000	0.000	0.000	0.000
272	A	301	GLN	0	-0.037	-0.014	30.260	0.002	0.002	0.000	0.000	0.000	0.000
273	A	302	VAL	0	0.031	0.021	31.538	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.872	0.952	28.214	-0.073	-0.073	0.000	0.000	0.000	0.000
275	A	304	ILE	0	-0.016	-0.014	26.845	0.003	0.003	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.876	-0.935	27.258	0.015	0.015	0.000	0.000	0.000	0.000
277	A	306	ASP	-1	-0.763	-0.905	28.794	0.031	0.031	0.000	0.000	0.000	0.000
278	A	307	SER	0	-0.038	-0.017	22.647	0.004	0.004	0.000	0.000	0.000	0.000
279	A	308	LYS	1	0.954	0.972	23.870	0.011	0.011	0.000	0.000	0.000	0.000
280	A	309	MET	0	-0.080	-0.024	24.917	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	310	LEU	0	-0.049	-0.021	23.767	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	311	LYS	1	0.888	0.954	20.956	0.034	0.034	0.000	0.000	0.000	0.000
283	A	312	LYS	1	0.857	0.928	18.911	-0.080	-0.080	0.000	0.000	0.000	0.000
284	A	313	PRO	0	-0.005	0.014	16.128	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	314	LEU	0	-0.022	0.003	19.372	0.012	0.012	0.000	0.000	0.000	0.000
286	A	315	LEU	0	-0.036	-0.014	19.298	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	316	ILE	0	0.003	-0.013	22.028	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	317	ALA	0	0.024	0.007	23.265	0.006	0.006	0.000	0.000	0.000	0.000
289	A	318	GLU	-1	-0.716	-0.820	24.682	0.184	0.184	0.000	0.000	0.000	0.000
290	A	319	PHE	0	0.000	0.003	26.922	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	320	GLY	0	0.084	0.042	30.918	0.009	0.009	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.901	0.957	33.534	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	322	SER	0	0.084	0.048	37.147	0.003	0.003	0.000	0.000	0.000	0.000
294	A	323	THR	0	-0.005	-0.023	39.559	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	324	LYS	1	0.956	0.976	41.725	-0.101	-0.101	0.000	0.000	0.000	0.000
296	A	325	THR	0	-0.059	-0.015	42.214	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	326	PRO	0	0.042	0.015	44.975	0.001	0.001	0.000	0.000	0.000	0.000
298	A	327	GLY	0	0.023	0.005	48.171	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	328	TYR	0	-0.056	-0.017	39.047	0.000	0.000	0.000	0.000	0.000	0.000
300	A	329	THR	0	0.041	0.015	44.545	0.000	0.000	0.000	0.000	0.000	0.000
301	A	330	VAL	0	0.064	0.021	38.678	0.000	0.000	0.000	0.000	0.000	0.000
302	A	331	ALA	0	0.057	0.041	39.629	0.002	0.002	0.000	0.000	0.000	0.000
303	A	332	LYS	1	0.953	0.980	40.257	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	333	ARG	1	0.849	0.930	34.994	-0.108	-0.108	0.000	0.000	0.000	0.000
305	A	334	ASP	-1	-0.743	-0.842	35.526	0.089	0.089	0.000	0.000	0.000	0.000
306	A	335	ASN	0	0.056	0.018	35.518	0.001	0.001	0.000	0.000	0.000	0.000
307	A	336	TYR	0	-0.059	-0.025	34.102	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	337	PHE	0	0.024	-0.004	30.733	0.000	0.000	0.000	0.000	0.000	0.000
309	A	338	GLU	-1	-0.911	-0.950	31.442	0.060	0.060	0.000	0.000	0.000	0.000
310	A	339	LYS	1	0.925	0.980	32.568	-0.064	-0.064	0.000	0.000	0.000	0.000
311	A	340	ILE	0	-0.009	-0.002	28.755	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	341	TYR	0	0.023	-0.002	26.579	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	342	GLY	0	0.019	0.008	28.085	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	343	THR	0	-0.036	-0.017	29.788	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	344	ILE	0	0.011	0.010	23.822	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	345	PHE	0	-0.015	-0.013	24.947	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	346	ASN	0	-0.009	-0.015	26.250	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	347	CYS	0	-0.017	0.025	25.902	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	348	ALA	0	0.022	0.012	21.668	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	349	LYS	1	0.915	0.965	22.870	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.071	-0.035	24.947	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	351	GLY	0	0.020	0.016	22.755	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	352	GLY	0	-0.034	-0.020	23.185	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	353	PRO	0	-0.024	-0.026	21.397	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	354	CYS	0	-0.037	-0.001	21.430	0.013	0.013	0.000	0.000	0.000	0.000
326	A	355	GLY	0	0.065	0.027	18.779	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	356	GLY	0	0.003	-0.006	18.738	0.015	0.015	0.000	0.000	0.000	0.000
328	A	357	GLY	0	-0.017	-0.011	21.386	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.055	-0.014	20.587	0.013	0.013	0.000	0.000	0.000	0.000
330	A	359	PHE	0	0.002	0.007	24.555	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	360	TRP	0	-0.010	-0.017	27.696	0.025	0.025	0.000	0.000	0.000	0.000
332	A	361	GLN	0	0.032	-0.012	29.330	0.001	0.001	0.000	0.000	0.000	0.000
333	A	362	VAL	0	-0.053	-0.006	27.670	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	363	LEU	0	-0.044	-0.002	30.069	0.010	0.010	0.000	0.000	0.000	0.000
335	A	364	GLY	0	0.055	0.010	31.972	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	365	GLN	0	-0.001	-0.015	32.462	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	366	GLY	0	0.001	0.008	35.664	0.007	0.007	0.000	0.000	0.000	0.000
338	A	367	MET	0	-0.035	-0.002	31.853	0.007	0.007	0.000	0.000	0.000	0.000
339	A	368	SER	0	0.082	0.046	37.033	0.003	0.003	0.000	0.000	0.000	0.000
340	A	369	SER	0	0.012	0.010	38.708	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	370	PHE	0	-0.079	-0.048	33.725	0.002	0.002	0.000	0.000	0.000	0.000
342	A	371	ASP	-1	-0.889	-0.940	36.423	0.126	0.126	0.000	0.000	0.000	0.000
343	A	372	ASP	-1	-0.752	-0.882	34.988	0.135	0.135	0.000	0.000	0.000	0.000
344	A	373	GLY	0	-0.136	-0.065	38.337	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	374	TYR	0	-0.031	-0.028	34.307	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	375	GLN	0	0.031	0.048	33.952	0.005	0.005	0.000	0.000	0.000	0.000
347	A	376	VAL	0	-0.024	-0.018	31.915	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	377	VAL	0	0.059	0.039	32.598	0.013	0.013	0.000	0.000	0.000	0.000
349	A	378	LEU	0	0.011	-0.008	27.979	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	379	GLN	0	-0.021	-0.020	31.961	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.879	-0.936	34.753	0.114	0.114	0.000	0.000	0.000	0.000
352	A	381	SER	0	-0.034	-0.007	34.640	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	382	PRO	0	0.029	0.013	34.889	0.003	0.003	0.000	0.000	0.000	0.000
354	A	383	SER	0	-0.045	-0.055	35.067	0.001	0.001	0.000	0.000	0.000	0.000
355	A	384	THR	0	0.001	-0.017	32.453	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	385	SER	0	-0.001	-0.005	30.693	0.006	0.006	0.000	0.000	0.000	0.000
357	A	386	ARG	1	0.907	0.968	30.095	-0.078	-0.078	0.000	0.000	0.000	0.000
358	A	387	VAL	0	0.032	0.016	31.059	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	388	ILE	0	-0.003	-0.008	26.254	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	389	LEU	0	-0.003	0.005	25.729	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	390	LEU	0	-0.036	-0.033	26.305	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	391	GLN	0	0.019	0.022	24.598	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	392	SER	0	0.019	-0.008	22.129	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	393	LEU	0	-0.062	-0.025	22.256	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	394	ARG	1	0.909	0.966	23.830	-0.064	-0.064	0.000	0.000	0.000	0.000
366	A	395	LEU	0	0.058	0.022	20.497	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	396	SER	0	-0.101	-0.047	19.044	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	397	LYS	1	0.917	0.957	19.423	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	398	LEU	0	-0.031	0.009	19.992	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	399	SER	0	0.042	0.032	16.630	0.014	0.014	0.000	0.000	0.000	0.000

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