FMO DATABASE

FMODB ID: G6L11

Calculation Name: 4RWR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RWR

Chain ID: A

ChEMBL ID:

UniProt ID: Q81K14

Base Structure: X-ray

Registration Date: 2023-06-21

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3538809.717167
FMO2-HF: Nuclear repulsion	3433888.254782
FMO2-HF: Total energy	-104921.462385
FMO2-MP2: Total energy	-105229.897078

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:63:VAL)

Summations of interaction energy for fragment #1(A:63:VAL)

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.
-0.029	2.151	0.103	-0.709	-1.575	0.002

Interaction energy analysis for fragmet #1(A:63:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.012

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	65	ARG	1	0.961	0.984	2.910	-0.172	1.889	0.103	-0.687	-1.477	0.002
4	A	66	GLU	-1	-0.799	-0.880	4.262	0.020	0.139	0.000	-0.022	-0.098	0.000
5	A	67	LYS	1	0.941	0.966	7.800	0.062	0.062	0.000	0.000	0.000	0.000
6	A	68	GLN	0	-0.002	-0.006	10.649	0.036	0.036	0.000	0.000	0.000	0.000
7	A	69	LYS	1	0.899	0.931	11.522	0.213	0.213	0.000	0.000	0.000	0.000
8	A	70	LYS	1	0.829	0.912	12.142	0.149	0.149	0.000	0.000	0.000	0.000
9	A	71	VAL	0	0.016	-0.002	13.239	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	72	GLU	-1	-0.769	-0.846	15.651	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	73	SER	0	-0.014	-0.010	15.016	0.011	0.011	0.000	0.000	0.000	0.000
12	A	74	LEU	0	0.027	0.036	16.023	0.011	0.011	0.000	0.000	0.000	0.000
13	A	75	PRO	0	-0.002	-0.009	16.877	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	76	MET	0	0.010	0.006	16.445	0.000	0.000	0.000	0.000	0.000	0.000
15	A	77	GLU	-1	-0.738	-0.856	18.262	-0.109	-0.109	0.000	0.000	0.000	0.000
16	A	78	GLU	-1	-0.887	-0.936	21.473	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	79	TYR	0	-0.025	-0.034	19.642	0.005	0.005	0.000	0.000	0.000	0.000
18	A	80	VAL	0	0.049	0.016	21.518	0.006	0.006	0.000	0.000	0.000	0.000
19	A	81	THR	0	-0.025	-0.021	23.779	0.007	0.007	0.000	0.000	0.000	0.000
20	A	82	GLY	0	0.042	0.021	25.462	0.005	0.005	0.000	0.000	0.000	0.000
21	A	83	VAL	0	0.007	0.017	23.660	0.003	0.003	0.000	0.000	0.000	0.000
22	A	84	VAL	0	-0.024	-0.008	26.638	0.004	0.004	0.000	0.000	0.000	0.000
23	A	85	ALA	0	-0.009	-0.009	29.601	0.004	0.004	0.000	0.000	0.000	0.000
24	A	86	SER	0	-0.041	-0.028	28.513	0.005	0.005	0.000	0.000	0.000	0.000
25	A	87	GLU	-1	-0.884	-0.953	29.148	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	88	MET	0	-0.052	0.005	32.028	0.002	0.002	0.000	0.000	0.000	0.000
27	A	89	ASN	0	-0.038	-0.011	34.772	0.002	0.002	0.000	0.000	0.000	0.000
28	A	90	ALA	0	0.062	0.036	35.844	0.000	0.000	0.000	0.000	0.000	0.000
29	A	91	SER	0	0.006	-0.001	37.255	0.000	0.000	0.000	0.000	0.000	0.000
30	A	92	PHE	0	-0.005	-0.014	38.360	0.001	0.001	0.000	0.000	0.000	0.000
31	A	93	GLU	-1	-0.831	-0.924	39.518	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	94	ILE	0	-0.005	-0.004	36.158	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	95	GLU	-1	-0.807	-0.912	35.743	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	96	ALA	0	0.031	0.019	35.849	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	97	LEU	0	0.006	-0.007	33.637	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	98	LYS	1	0.804	0.933	31.533	0.048	0.048	0.000	0.000	0.000	0.000
37	A	99	ALA	0	0.024	0.016	30.822	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	100	GLN	0	0.019	0.015	29.716	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	101	ALA	0	0.024	0.004	27.730	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	102	LEU	0	0.003	0.004	26.303	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	103	ALA	0	-0.008	0.022	26.097	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	104	ALA	0	0.003	-0.001	25.243	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	105	ARG	1	0.790	0.870	21.431	0.096	0.096	0.000	0.000	0.000	0.000
44	A	106	THR	0	0.004	-0.011	21.221	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	107	PHE	0	0.010	0.009	21.220	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	108	VAL	0	-0.021	-0.003	17.978	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	109	VAL	0	0.008	-0.007	16.861	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	110	GLN	0	0.021	0.014	16.260	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	111	ARG	1	0.756	0.850	16.120	0.138	0.138	0.000	0.000	0.000	0.000
50	A	112	MET	0	-0.050	-0.012	12.438	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	113	LEU	0	-0.034	-0.021	11.821	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	114	SER	0	-0.069	-0.046	13.675	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	115	GLY	0	0.009	0.005	10.522	0.019	0.019	0.000	0.000	0.000	0.000
54	A	116	GLY	0	0.002	0.001	11.563	0.005	0.005	0.000	0.000	0.000	0.000
55	A	117	LYS	1	0.914	0.974	12.715	0.198	0.198	0.000	0.000	0.000	0.000
56	A	118	LYS	1	0.913	0.959	15.804	0.082	0.082	0.000	0.000	0.000	0.000
57	A	119	ASN	0	-0.029	-0.028	18.814	0.001	0.001	0.000	0.000	0.000	0.000
58	A	120	ASN	0	0.027	0.006	20.291	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	121	ALA	0	-0.011	-0.006	21.355	0.000	0.000	0.000	0.000	0.000	0.000
60	A	122	ASP	-1	-0.765	-0.857	23.363	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	123	VAL	0	0.010	0.005	27.130	0.000	0.000	0.000	0.000	0.000	0.000
62	A	124	THR	0	-0.096	-0.067	29.904	0.006	0.006	0.000	0.000	0.000	0.000
63	A	125	ASP	-1	-0.829	-0.891	30.210	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	126	THR	0	-0.049	-0.025	28.763	0.003	0.003	0.000	0.000	0.000	0.000
65	A	127	VAL	0	-0.048	-0.016	29.524	0.000	0.000	0.000	0.000	0.000	0.000
66	A	128	LYN	0	-0.040	-0.015	25.407	0.000	0.000	0.000	0.000	0.000	0.000
67	A	129	ASP	-1	-0.846	-0.905	24.363	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	130	GLN	0	0.051	0.026	26.317	0.007	0.007	0.000	0.000	0.000	0.000
69	A	131	VAL	0	-0.015	-0.022	27.247	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	132	TYR	0	-0.044	-0.012	23.291	0.002	0.002	0.000	0.000	0.000	0.000
71	A	133	LYS	1	0.823	0.912	27.117	0.046	0.046	0.000	0.000	0.000	0.000
72	A	134	SER	0	-0.032	-0.044	28.812	0.000	0.000	0.000	0.000	0.000	0.000
73	A	135	LYS	1	0.987	0.967	30.169	0.019	0.019	0.000	0.000	0.000	0.000
74	A	136	GLU	-1	-0.831	-0.883	31.958	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	137	GLU	-1	-0.744	-0.854	32.139	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	138	LEU	0	0.020	0.018	30.669	0.000	0.000	0.000	0.000	0.000	0.000
77	A	139	LYS	1	0.793	0.869	35.033	0.020	0.020	0.000	0.000	0.000	0.000
78	A	140	LYS	1	0.780	0.882	37.697	0.019	0.019	0.000	0.000	0.000	0.000
79	A	141	GLN	0	0.008	0.025	36.251	0.000	0.000	0.000	0.000	0.000	0.000
80	A	142	TRP	0	-0.021	-0.024	32.877	0.000	0.000	0.000	0.000	0.000	0.000
81	A	143	GLY	0	0.055	0.035	40.026	0.001	0.001	0.000	0.000	0.000	0.000
82	A	144	ASN	0	-0.041	-0.035	41.090	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	145	ASN	0	0.025	0.017	41.874	0.001	0.001	0.000	0.000	0.000	0.000
84	A	146	TYR	0	0.004	0.004	31.939	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	147	GLU	-1	-0.748	-0.867	36.438	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	148	ASN	0	-0.017	-0.008	36.617	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	149	ASN	0	-0.033	-0.021	37.016	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	150	LEU	0	0.022	0.014	30.164	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	151	LYS	1	0.981	1.001	32.833	0.025	0.025	0.000	0.000	0.000	0.000
90	A	152	LYS	1	0.798	0.899	34.165	0.034	0.034	0.000	0.000	0.000	0.000
91	A	153	ILE	0	0.006	0.005	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	154	GLU	-1	-0.863	-0.942	29.187	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	155	GLU	-1	-0.836	-0.884	30.036	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	156	ALA	0	0.026	0.002	31.734	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	157	VAL	0	0.015	0.015	25.480	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	158	SER	0	-0.042	-0.045	27.090	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	159	LYS	1	0.812	0.879	28.157	0.045	0.045	0.000	0.000	0.000	0.000
98	A	160	THR	0	-0.024	-0.016	28.141	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	161	ALA	0	0.014	0.017	23.782	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	162	GLY	0	-0.059	-0.049	21.305	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	163	GLN	0	0.033	0.045	22.227	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	164	VAL	0	-0.004	-0.009	21.358	0.000	0.000	0.000	0.000	0.000	0.000
103	A	165	LEU	0	0.009	0.006	24.681	0.004	0.004	0.000	0.000	0.000	0.000
104	A	166	THR	0	-0.016	-0.030	23.937	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	167	TYR	0	0.028	-0.017	26.567	0.011	0.011	0.000	0.000	0.000	0.000
106	A	168	GLU	-1	-0.810	-0.876	27.225	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	169	GLY	0	0.054	0.026	25.173	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	170	LYS	1	0.808	0.924	22.480	0.110	0.110	0.000	0.000	0.000	0.000
109	A	171	PRO	0	0.030	0.013	19.796	0.012	0.012	0.000	0.000	0.000	0.000
110	A	172	ILE	0	-0.030	-0.002	23.145	0.002	0.002	0.000	0.000	0.000	0.000
111	A	173	SER	0	0.035	0.019	25.231	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	174	ALA	0	-0.013	0.007	26.593	0.007	0.007	0.000	0.000	0.000	0.000
113	A	175	SER	0	0.019	-0.015	28.402	0.002	0.002	0.000	0.000	0.000	0.000
114	A	176	PHE	0	-0.033	0.002	28.515	0.002	0.002	0.000	0.000	0.000	0.000
115	A	177	PHE	0	-0.013	0.003	33.320	0.001	0.001	0.000	0.000	0.000	0.000
116	A	178	SER	0	0.058	0.037	36.210	0.001	0.001	0.000	0.000	0.000	0.000
117	A	179	THR	0	-0.045	-0.027	38.939	0.001	0.001	0.000	0.000	0.000	0.000
118	A	180	SER	0	-0.024	-0.018	42.109	0.000	0.000	0.000	0.000	0.000	0.000
119	A	181	ASN	0	-0.013	-0.047	43.426	0.000	0.000	0.000	0.000	0.000	0.000
120	A	182	GLY	0	0.012	0.004	46.141	0.002	0.002	0.000	0.000	0.000	0.000
121	A	183	ARG	1	0.777	0.886	44.785	0.042	0.042	0.000	0.000	0.000	0.000
122	A	184	THR	0	0.073	0.053	39.228	0.001	0.001	0.000	0.000	0.000	0.000
123	A	185	GLU	-1	-0.785	-0.873	39.280	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	186	ASN	0	-0.044	-0.029	38.798	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	187	ALA	0	-0.011	-0.003	34.647	0.001	0.001	0.000	0.000	0.000	0.000
126	A	188	ALA	0	0.017	0.011	34.889	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	189	ASP	-1	-0.771	-0.870	31.325	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	190	TYR	0	-0.042	-0.029	32.307	0.004	0.004	0.000	0.000	0.000	0.000
129	A	191	TRP	0	-0.048	-0.026	29.856	0.002	0.002	0.000	0.000	0.000	0.000
130	A	192	GLY	0	-0.006	0.015	36.102	0.003	0.003	0.000	0.000	0.000	0.000
131	A	193	ASN	0	-0.093	-0.066	33.608	0.004	0.004	0.000	0.000	0.000	0.000
132	A	194	ASP	-1	-0.817	-0.899	34.550	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	195	TYR	0	0.038	0.014	29.115	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	196	PRO	0	-0.014	-0.007	32.692	0.003	0.003	0.000	0.000	0.000	0.000
135	A	197	TYR	0	0.038	0.021	28.217	0.002	0.002	0.000	0.000	0.000	0.000
136	A	198	LEU	0	-0.069	-0.033	31.044	0.001	0.001	0.000	0.000	0.000	0.000
137	A	199	LYS	1	0.794	0.883	35.166	0.060	0.060	0.000	0.000	0.000	0.000
138	A	200	SER	0	-0.043	-0.029	38.949	0.001	0.001	0.000	0.000	0.000	0.000
139	A	201	VAL	0	0.001	-0.004	40.415	0.001	0.001	0.000	0.000	0.000	0.000
140	A	202	ASP	-1	-0.853	-0.918	43.187	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	203	SER	0	-0.022	-0.022	43.190	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	204	PRO	0	0.058	0.029	45.138	0.001	0.001	0.000	0.000	0.000	0.000
143	A	205	TRP	0	0.028	-0.006	43.457	0.001	0.001	0.000	0.000	0.000	0.000
144	A	206	ASP	-1	-0.735	-0.799	43.467	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	207	GLN	0	-0.055	-0.038	46.417	0.001	0.001	0.000	0.000	0.000	0.000
146	A	208	ALA	0	0.009	0.020	49.336	0.001	0.001	0.000	0.000	0.000	0.000
147	A	209	SER	0	-0.029	-0.004	44.753	0.001	0.001	0.000	0.000	0.000	0.000
148	A	210	PRO	0	-0.014	-0.018	46.701	0.001	0.001	0.000	0.000	0.000	0.000
149	A	211	LYS	1	0.898	0.953	42.139	0.033	0.033	0.000	0.000	0.000	0.000
150	A	212	PHE	0	0.034	0.029	46.264	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	213	THR	0	-0.034	-0.023	48.196	0.000	0.000	0.000	0.000	0.000	0.000
152	A	214	SER	0	0.019	0.021	48.313	0.000	0.000	0.000	0.000	0.000	0.000
153	A	215	GLU	-1	-0.881	-0.914	50.321	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	216	GLN	0	-0.057	-0.042	45.894	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	217	ILE	0	0.020	0.013	51.242	0.000	0.000	0.000	0.000	0.000	0.000
156	A	218	PHE	0	0.024	0.024	48.571	0.000	0.000	0.000	0.000	0.000	0.000
157	A	219	THR	0	0.049	0.021	54.070	0.000	0.000	0.000	0.000	0.000	0.000
158	A	220	VAL	0	0.037	0.007	55.714	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	221	ALA	0	-0.031	-0.008	56.932	0.000	0.000	0.000	0.000	0.000	0.000
160	A	222	ASP	-1	-0.847	-0.940	50.638	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	223	PHE	0	0.053	0.027	51.662	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	224	GLN	0	0.046	0.020	51.887	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	225	LYS	1	0.902	0.959	49.554	0.021	0.021	0.000	0.000	0.000	0.000
164	A	226	ARG	1	0.750	0.854	44.386	0.027	0.027	0.000	0.000	0.000	0.000
165	A	227	LEU	0	0.030	0.029	47.217	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	228	GLY	0	-0.002	0.011	49.168	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	229	VAL	0	-0.040	-0.016	50.976	0.000	0.000	0.000	0.000	0.000	0.000
168	A	230	LYS	1	0.891	0.935	54.031	0.019	0.019	0.000	0.000	0.000	0.000
169	A	231	VAL	0	-0.017	-0.014	56.814	0.000	0.000	0.000	0.000	0.000	0.000
170	A	232	LEU	0	-0.039	-0.017	58.724	0.001	0.001	0.000	0.000	0.000	0.000
171	A	233	ALA	0	0.008	-0.008	61.286	0.000	0.000	0.000	0.000	0.000	0.000
172	A	234	ASP	-1	-0.853	-0.902	62.918	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	235	GLY	0	0.030	0.032	63.208	0.000	0.000	0.000	0.000	0.000	0.000
174	A	236	LYS	1	0.886	0.898	60.497	0.020	0.020	0.000	0.000	0.000	0.000
175	A	237	VAL	0	0.014	0.030	55.793	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	238	GLY	0	0.062	0.009	55.695	0.000	0.000	0.000	0.000	0.000	0.000
177	A	239	ASP	-1	-0.847	-0.903	56.418	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	240	ILE	0	0.005	-0.005	51.832	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	241	LYS	1	0.821	0.901	52.432	0.026	0.026	0.000	0.000	0.000	0.000
180	A	242	GLY	0	0.039	0.023	51.609	0.000	0.000	0.000	0.000	0.000	0.000
181	A	243	ARG	1	0.775	0.866	48.947	0.031	0.031	0.000	0.000	0.000	0.000
182	A	244	THR	0	-0.011	-0.019	43.615	0.001	0.001	0.000	0.000	0.000	0.000
183	A	245	GLU	-1	-0.793	-0.883	44.856	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	246	GLY	0	0.049	0.022	44.291	0.001	0.001	0.000	0.000	0.000	0.000
185	A	247	LYS	1	0.870	0.946	45.325	0.037	0.037	0.000	0.000	0.000	0.000
186	A	248	ARG	1	0.807	0.902	41.801	0.046	0.046	0.000	0.000	0.000	0.000
187	A	249	VAL	0	-0.026	-0.008	46.541	0.000	0.000	0.000	0.000	0.000	0.000
188	A	250	LYS	1	0.838	0.914	45.660	0.037	0.037	0.000	0.000	0.000	0.000
189	A	251	ASP	-1	-0.799	-0.900	46.290	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	252	VAL	0	-0.015	0.001	48.982	0.001	0.001	0.000	0.000	0.000	0.000
191	A	253	ALA	0	-0.026	0.004	51.568	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	254	PHE	0	0.041	0.016	51.753	0.001	0.001	0.000	0.000	0.000	0.000
193	A	255	GLN	0	0.033	0.011	56.340	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	256	GLY	0	0.006	0.008	57.008	0.000	0.000	0.000	0.000	0.000	0.000
195	A	257	LYS	1	0.807	0.908	48.831	0.027	0.027	0.000	0.000	0.000	0.000
196	A	258	THR	0	-0.039	-0.032	49.735	0.000	0.000	0.000	0.000	0.000	0.000
197	A	259	LEU	0	0.012	0.008	46.640	0.000	0.000	0.000	0.000	0.000	0.000
198	A	260	THR	0	0.068	0.030	43.176	0.000	0.000	0.000	0.000	0.000	0.000
199	A	261	GLY	0	0.023	-0.002	45.616	0.001	0.001	0.000	0.000	0.000	0.000
200	A	262	ARG	1	0.839	0.891	34.620	0.058	0.058	0.000	0.000	0.000	0.000
201	A	263	ASP	-1	-0.767	-0.870	41.843	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	264	VAL	0	-0.005	-0.010	42.774	0.001	0.001	0.000	0.000	0.000	0.000
203	A	265	ARG	1	0.823	0.900	38.102	0.044	0.044	0.000	0.000	0.000	0.000
204	A	266	ASP	-1	-0.846	-0.910	38.888	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	267	LYS	1	0.815	0.890	41.393	0.037	0.037	0.000	0.000	0.000	0.000
206	A	268	LEU	0	-0.056	-0.016	43.920	0.002	0.002	0.000	0.000	0.000	0.000
207	A	269	GLU	-1	-0.828	-0.888	41.446	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	270	LEU	0	-0.042	0.001	43.351	0.001	0.001	0.000	0.000	0.000	0.000
209	A	271	ARG	1	0.942	0.968	42.937	0.027	0.027	0.000	0.000	0.000	0.000
210	A	272	SER	0	0.014	-0.006	41.892	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	273	SER	0	0.067	0.029	42.434	0.001	0.001	0.000	0.000	0.000	0.000
212	A	274	ASP	-1	-0.794	-0.858	44.553	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	275	PHE	0	0.003	0.005	46.842	0.001	0.001	0.000	0.000	0.000	0.000
214	A	276	THR	0	-0.043	-0.017	50.267	0.000	0.000	0.000	0.000	0.000	0.000
215	A	277	TRP	0	-0.006	-0.024	50.793	0.000	0.000	0.000	0.000	0.000	0.000
216	A	278	LYS	1	0.892	0.940	56.066	0.020	0.020	0.000	0.000	0.000	0.000
217	A	279	GLN	0	-0.021	-0.010	58.870	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	280	GLU	-1	-0.868	-0.927	61.026	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	281	GLY	0	0.025	0.017	62.792	0.000	0.000	0.000	0.000	0.000	0.000
220	A	282	ASP	-1	-0.822	-0.893	61.909	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	283	LYS	1	0.838	0.900	58.690	0.015	0.015	0.000	0.000	0.000	0.000
222	A	284	ILE	0	-0.020	-0.009	54.941	0.000	0.000	0.000	0.000	0.000	0.000
223	A	285	VAL	0	0.043	0.031	55.521	0.000	0.000	0.000	0.000	0.000	0.000
224	A	286	VAL	0	0.003	-0.014	50.603	0.000	0.000	0.000	0.000	0.000	0.000
225	A	287	THR	0	0.007	0.003	52.216	0.000	0.000	0.000	0.000	0.000	0.000
226	A	288	THR	0	-0.081	-0.065	47.753	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	289	LYS	1	0.871	0.915	48.400	0.033	0.033	0.000	0.000	0.000	0.000
228	A	290	GLY	0	0.030	0.035	44.849	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	291	PHE	0	-0.104	-0.055	39.740	0.001	0.001	0.000	0.000	0.000	0.000
230	A	292	GLY	0	0.046	0.014	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	293	HIS	0	0.066	0.041	32.888	0.005	0.005	0.000	0.000	0.000	0.000
232	A	294	GLY	0	0.006	-0.014	37.664	0.003	0.003	0.000	0.000	0.000	0.000
233	A	295	VAL	0	0.007	0.009	33.622	0.001	0.001	0.000	0.000	0.000	0.000
234	A	296	GLY	0	0.028	0.014	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	297	MET	0	-0.028	-0.020	32.597	0.004	0.004	0.000	0.000	0.000	0.000
236	A	298	SER	0	-0.024	-0.021	35.899	0.000	0.000	0.000	0.000	0.000	0.000
237	A	299	GLN	0	-0.058	-0.052	33.823	0.003	0.003	0.000	0.000	0.000	0.000
238	A	300	TYR	0	0.000	-0.024	38.043	0.001	0.001	0.000	0.000	0.000	0.000
239	A	301	GLY	0	-0.006	0.011	41.465	0.002	0.002	0.000	0.000	0.000	0.000
240	A	302	ALA	0	0.048	0.015	37.799	0.001	0.001	0.000	0.000	0.000	0.000
241	A	303	ASN	0	-0.005	-0.008	39.812	0.000	0.000	0.000	0.000	0.000	0.000
242	A	304	GLY	0	-0.002	0.000	41.489	0.002	0.002	0.000	0.000	0.000	0.000
243	A	305	MET	0	-0.020	0.001	40.908	0.000	0.000	0.000	0.000	0.000	0.000
244	A	306	ALA	0	-0.013	-0.011	40.364	0.001	0.001	0.000	0.000	0.000	0.000
245	A	307	ALA	0	-0.008	0.007	42.409	0.001	0.001	0.000	0.000	0.000	0.000
246	A	308	GLU	-1	-0.873	-0.888	45.891	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	309	GLY	0	0.009	0.003	45.447	0.000	0.000	0.000	0.000	0.000	0.000
248	A	310	LYS	1	0.821	0.899	41.628	0.040	0.040	0.000	0.000	0.000	0.000
249	A	311	LYS	1	0.837	0.911	37.836	0.044	0.044	0.000	0.000	0.000	0.000
250	A	312	TYR	0	-0.005	-0.044	30.921	0.001	0.001	0.000	0.000	0.000	0.000
251	A	313	THR	0	-0.005	-0.015	34.324	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	314	ASP	-1	-0.800	-0.891	35.692	-0.052	-0.052	0.000	0.000	0.000	0.000
253	A	315	ILE	0	-0.020	-0.012	36.248	0.000	0.000	0.000	0.000	0.000	0.000
254	A	316	VAL	0	-0.029	-0.023	31.874	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	317	ALA	0	0.010	0.004	34.730	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	318	HIS	0	-0.068	-0.024	36.637	0.000	0.000	0.000	0.000	0.000	0.000
257	A	319	TYR	0	-0.027	-0.048	36.156	0.001	0.001	0.000	0.000	0.000	0.000
258	A	320	TYR	0	-0.047	-0.032	31.795	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	321	LYS	1	0.967	0.990	34.648	0.056	0.056	0.000	0.000	0.000	0.000
260	A	322	GLY	0	0.014	0.000	35.384	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	323	VAL	0	-0.050	-0.010	29.874	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	324	GLU	-1	-0.840	-0.908	29.276	-0.094	-0.094	0.000	0.000	0.000	0.000
263	A	325	ILE	0	-0.019	-0.005	28.254	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	326	LYS	1	0.848	0.917	24.228	0.110	0.110	0.000	0.000	0.000	0.000
265	A	327	THR	0	0.027	0.020	21.484	0.005	0.005	0.000	0.000	0.000	0.000
266	A	328	MET	0	-0.020	0.033	18.139	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	329	ASN	0	-0.070	-0.064	17.287	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	330	ASP	-1	-0.858	-0.916	18.066	-0.167	-0.167	0.000	0.000	0.000	0.000
269	A	331	TYR	0	-0.068	-0.048	14.801	-0.021	-0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:63:VAL)