FMO DATABASE

FMODB ID: QYVLY

Calculation Name: 1LAY-A-Xray372

Preferred Name: Human herpes virus 5 capsid protein P40

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1LAY

Chain ID: A

ChEMBL ID: CHEMBL3771

UniProt ID: P16753

Base Structure: X-ray

Registration Date: 2023-06-22

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	206
LigandCharge	DGL=-1,DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2360495.71875
FMO2-HF: Nuclear repulsion	2280865.616476
FMO2-HF: Total energy	-79630.102273
FMO2-MP2: Total energy	-79862.926569

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
-8.535	-3.611	1.432	-2.799	-3.557	-0.014

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.006

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	11	VAL	0	0.003	-0.003	2.923	-3.847	-1.341	0.162	-1.165	-1.504	0.007
4	A	12	ALA	0	0.018	0.012	2.455	-4.808	-2.487	1.271	-1.614	-1.977	-0.021
5	A	13	PRO	0	0.037	0.001	4.310	-0.041	0.056	-0.001	-0.020	-0.076	0.000
6	A	14	VAL	0	-0.030	0.002	7.710	-0.406	-0.406	0.000	0.000	0.000	0.000
7	A	15	TYR	0	0.010	0.014	10.340	0.226	0.226	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.008	-0.005	13.425	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	17	GLY	0	0.030	0.019	16.559	0.062	0.062	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.058	0.021	19.956	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	19	PHE	0	-0.031	0.007	23.374	0.020	0.020	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.020	0.003	24.757	0.004	0.004	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.043	-0.034	28.278	0.017	0.017	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.819	0.899	28.759	0.199	0.199	0.000	0.000	0.000	0.000
15	A	23	TYR	0	-0.073	-0.026	33.554	0.013	0.013	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.818	-0.893	34.955	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	56	ALA	0	0.041	0.013	22.294	0.001	0.001	0.000	0.000	0.000	0.000
18	A	57	LEU	0	-0.063	-0.025	23.558	0.013	0.013	0.000	0.000	0.000	0.000
19	A	58	PRO	0	0.047	0.028	21.266	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	59	LEU	0	-0.012	-0.005	17.174	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	60	ASN	0	-0.020	-0.014	18.916	0.005	0.005	0.000	0.000	0.000	0.000
22	A	61	ILE	0	0.018	0.021	16.912	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	62	ASN	0	-0.013	-0.035	20.934	0.005	0.005	0.000	0.000	0.000	0.000
24	A	63	HIS	0	0.015	0.007	24.491	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	64	ASP	-1	-0.718	-0.808	23.577	0.067	0.067	0.000	0.000	0.000	0.000
26	A	65	ASP	-1	-0.817	-0.906	23.255	0.012	0.012	0.000	0.000	0.000	0.000
27	A	66	THR	0	-0.053	-0.054	23.356	0.020	0.020	0.000	0.000	0.000	0.000
28	A	67	ALA	0	-0.016	-0.009	19.774	0.026	0.026	0.000	0.000	0.000	0.000
29	A	68	VAL	0	-0.026	-0.018	18.784	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	69	VAL	0	-0.003	-0.012	14.429	0.036	0.036	0.000	0.000	0.000	0.000
31	A	70	GLY	0	0.034	0.013	14.042	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	71	HIS	0	-0.040	-0.001	15.394	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	72	VAL	0	0.000	-0.014	18.097	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	73	ALA	0	0.014	0.010	17.648	0.024	0.024	0.000	0.000	0.000	0.000
35	A	74	ALA	0	0.025	0.005	19.801	0.012	0.012	0.000	0.000	0.000	0.000
36	A	75	MET	0	-0.045	-0.029	22.916	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	76	GLN	0	0.048	0.027	26.047	0.016	0.016	0.000	0.000	0.000	0.000
38	A	77	SER	0	-0.022	-0.004	28.373	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	78	VAL	0	0.018	0.025	27.561	0.005	0.005	0.000	0.000	0.000	0.000
40	A	79	ARG	1	0.822	0.883	30.840	0.196	0.196	0.000	0.000	0.000	0.000
41	A	80	ASP	-1	-0.748	-0.843	31.926	-0.167	-0.167	0.000	0.000	0.000	0.000
42	A	81	GLY	0	0.005	-0.013	31.839	0.000	0.000	0.000	0.000	0.000	0.000
43	A	82	LEU	0	-0.031	0.002	29.037	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	83	PHE	0	0.033	0.014	21.543	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	84	CYS	0	-0.078	-0.038	23.366	0.026	0.026	0.000	0.000	0.000	0.000
46	A	85	LEU	0	0.014	0.016	16.701	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	86	GLY	0	0.021	0.006	18.201	0.052	0.052	0.000	0.000	0.000	0.000
48	A	87	CYS	0	-0.045	-0.015	12.768	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	88	VAL	0	-0.007	0.007	11.334	0.083	0.083	0.000	0.000	0.000	0.000
50	A	89	THR	0	-0.007	-0.031	10.134	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	90	SER	0	-0.036	-0.029	10.360	0.094	0.094	0.000	0.000	0.000	0.000
52	A	91	PRO	0	0.038	0.017	8.440	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	92	ARG	1	0.803	0.886	9.385	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	93	PHE	0	0.035	0.014	12.110	0.019	0.019	0.000	0.000	0.000	0.000
55	A	94	LEU	0	0.016	0.005	6.703	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	95	GLU	-1	-0.729	-0.833	8.527	1.559	1.559	0.000	0.000	0.000	0.000
57	A	96	ILE	0	-0.060	-0.027	9.414	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	97	VAL	0	0.001	0.002	10.865	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	98	ARG	1	0.758	0.838	6.785	-1.471	-1.471	0.000	0.000	0.000	0.000
60	A	99	ARG	1	0.858	0.922	9.804	-0.877	-0.877	0.000	0.000	0.000	0.000
61	A	100	ALA	0	0.027	0.016	12.842	-0.077	-0.077	0.000	0.000	0.000	0.000
62	A	101	SER	0	-0.036	-0.031	11.207	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	102	GLU	-1	-0.824	-0.869	9.650	0.627	0.627	0.000	0.000	0.000	0.000
64	A	103	LYS	1	0.835	0.912	13.808	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	104	SER	0	0.044	0.034	16.558	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	105	GLU	-1	-0.773	-0.853	17.187	-0.285	-0.285	0.000	0.000	0.000	0.000
67	A	106	LEU	0	0.058	0.027	18.759	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	107	VAL	0	-0.034	-0.002	12.981	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	108	SER	0	-0.044	-0.045	13.785	-0.080	-0.080	0.000	0.000	0.000	0.000
70	A	109	ARG	1	0.812	0.883	15.861	0.267	0.267	0.000	0.000	0.000	0.000
71	A	110	GLY	0	0.018	0.044	14.325	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	111	PRO	0	-0.012	-0.014	12.600	0.111	0.111	0.000	0.000	0.000	0.000
73	A	112	VAL	0	0.022	0.017	15.845	0.032	0.032	0.000	0.000	0.000	0.000
74	A	113	SER	0	-0.039	-0.038	17.384	0.086	0.086	0.000	0.000	0.000	0.000
75	A	114	PRO	0	-0.025	0.005	16.091	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	115	LEU	0	-0.022	0.007	12.840	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	116	GLN	0	0.054	0.020	7.532	-0.284	-0.284	0.000	0.000	0.000	0.000
78	A	117	PRO	0	0.019	0.002	9.770	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	118	ASP	-1	-0.796	-0.862	6.441	-3.694	-3.694	0.000	0.000	0.000	0.000
80	A	119	LYS	1	0.867	0.918	8.124	0.795	0.795	0.000	0.000	0.000	0.000
81	A	120	VAL	0	0.031	0.018	7.080	0.277	0.277	0.000	0.000	0.000	0.000
82	A	121	VAL	0	0.034	0.014	8.630	0.228	0.228	0.000	0.000	0.000	0.000
83	A	122	GLU	-1	-0.781	-0.889	10.928	-0.884	-0.884	0.000	0.000	0.000	0.000
84	A	123	PHE	0	0.021	0.009	12.748	0.121	0.121	0.000	0.000	0.000	0.000
85	A	124	LEU	0	-0.004	0.011	11.903	0.093	0.093	0.000	0.000	0.000	0.000
86	A	125	SER	0	-0.007	-0.023	14.526	0.062	0.062	0.000	0.000	0.000	0.000
87	A	126	GLY	0	-0.017	-0.001	16.988	0.017	0.017	0.000	0.000	0.000	0.000
88	A	127	SER	0	-0.061	-0.020	17.884	0.061	0.061	0.000	0.000	0.000	0.000
89	A	128	TYR	0	-0.042	-0.035	17.308	0.042	0.042	0.000	0.000	0.000	0.000
90	A	129	ALA	0	0.075	0.052	20.257	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	130	GLY	0	0.031	0.018	21.686	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	131	LEU	0	-0.012	0.018	20.978	0.012	0.012	0.000	0.000	0.000	0.000
93	A	132	SER	0	-0.044	-0.058	24.619	0.016	0.016	0.000	0.000	0.000	0.000
94	A	133	LEU	0	0.015	0.026	26.499	0.007	0.007	0.000	0.000	0.000	0.000
95	A	134	SER	0	-0.038	-0.039	28.118	0.003	0.003	0.000	0.000	0.000	0.000
96	A	135	SER	0	0.055	0.005	30.076	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	136	ARG	1	0.846	0.931	32.714	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	137	ARG	1	0.773	0.854	34.828	0.010	0.010	0.000	0.000	0.000	0.000
99	A	138	CYS	0	0.014	-0.009	37.994	0.003	0.003	0.000	0.000	0.000	0.000
100	A	139	ASP	-1	-0.818	-0.887	39.534	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	140	ASP	-1	-0.823	-0.872	34.857	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	141	VAL	0	0.048	0.019	35.457	0.002	0.002	0.000	0.000	0.000	0.000
103	A	142	GLU	-1	-0.905	-0.939	33.880	0.034	0.034	0.000	0.000	0.000	0.000
104	A	154	PRO	0	-0.029	-0.031	29.988	0.001	0.001	0.000	0.000	0.000	0.000
105	A	155	PHE	0	0.012	-0.002	31.059	0.004	0.004	0.000	0.000	0.000	0.000
106	A	156	LYS	1	0.826	0.928	28.699	0.019	0.019	0.000	0.000	0.000	0.000
107	A	157	HIS	0	0.032	0.028	24.494	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	158	VAL	0	-0.008	-0.004	22.400	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	159	ALA	0	0.013	0.024	22.553	0.009	0.009	0.000	0.000	0.000	0.000
110	A	160	LEU	0	0.027	0.017	16.642	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	161	CYS	0	-0.029	-0.010	21.149	0.037	0.037	0.000	0.000	0.000	0.000
112	A	162	SER	0	0.015	0.008	23.205	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	163	VAL	0	-0.038	-0.019	24.365	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	164	GLY	0	0.043	0.051	26.842	0.016	0.016	0.000	0.000	0.000	0.000
115	A	165	ARG	1	0.862	0.902	28.319	0.086	0.086	0.000	0.000	0.000	0.000
116	A	166	ARG	1	0.869	0.935	30.738	0.112	0.112	0.000	0.000	0.000	0.000
117	A	167	ARG	1	0.823	0.904	31.340	0.117	0.117	0.000	0.000	0.000	0.000
118	A	168	GLY	0	0.052	0.012	29.420	0.005	0.005	0.000	0.000	0.000	0.000
119	A	169	THR	0	-0.114	-0.053	27.331	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	170	LEU	0	0.021	0.003	22.482	0.003	0.003	0.000	0.000	0.000	0.000
121	A	171	ALA	0	-0.051	-0.009	19.852	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	172	VAL	0	-0.002	-0.006	17.241	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	173	TYR	0	-0.008	-0.030	13.373	0.016	0.016	0.000	0.000	0.000	0.000
124	A	174	GLY	0	0.031	-0.006	11.136	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	175	ARG	1	0.764	0.847	5.811	2.624	2.624	0.000	0.000	0.000	0.000
126	A	176	ASP	-1	-0.811	-0.900	8.813	-0.618	-0.618	0.000	0.000	0.000	0.000
127	A	177	PRO	0	0.020	0.023	10.987	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	178	GLU	-1	-0.727	-0.827	14.434	-0.330	-0.330	0.000	0.000	0.000	0.000
129	A	179	TRP	0	-0.028	-0.014	12.705	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	180	VAL	0	-0.018	-0.007	13.627	0.019	0.019	0.000	0.000	0.000	0.000
131	A	181	THR	0	-0.017	-0.030	16.075	0.061	0.061	0.000	0.000	0.000	0.000
132	A	182	GLN	0	-0.085	-0.074	17.776	0.084	0.084	0.000	0.000	0.000	0.000
133	A	183	ARG	1	0.790	0.908	16.096	0.733	0.733	0.000	0.000	0.000	0.000
134	A	184	PHE	0	0.010	0.005	19.949	0.033	0.033	0.000	0.000	0.000	0.000
135	A	185	PRO	0	0.022	0.018	23.428	0.017	0.017	0.000	0.000	0.000	0.000
136	A	186	ASP	-1	-0.840	-0.894	26.364	-0.218	-0.218	0.000	0.000	0.000	0.000
137	A	187	LEU	0	-0.050	-0.012	23.189	0.024	0.024	0.000	0.000	0.000	0.000
138	A	188	THR	0	-0.002	-0.020	26.483	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	189	ALA	0	-0.007	-0.015	25.497	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	190	ALA	0	0.073	0.031	25.857	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	191	ASP	-1	-0.800	-0.895	26.936	-0.180	-0.180	0.000	0.000	0.000	0.000
142	A	192	ARG	1	0.866	0.928	20.778	0.354	0.354	0.000	0.000	0.000	0.000
143	A	193	ASP	-1	-0.845	-0.905	22.877	-0.196	-0.196	0.000	0.000	0.000	0.000
144	A	194	GLY	0	0.000	0.010	24.917	0.016	0.016	0.000	0.000	0.000	0.000
145	A	195	LEU	0	-0.038	-0.020	21.749	0.014	0.014	0.000	0.000	0.000	0.000
146	A	196	ARG	1	0.840	0.892	19.817	0.277	0.277	0.000	0.000	0.000	0.000
147	A	197	ALA	0	0.020	0.005	21.058	0.022	0.022	0.000	0.000	0.000	0.000
148	A	198	GLN	0	-0.093	-0.055	23.199	0.036	0.036	0.000	0.000	0.000	0.000
149	A	199	TRP	0	0.101	0.044	16.445	0.016	0.016	0.000	0.000	0.000	0.000
150	A	200	GLN	0	-0.081	-0.039	18.239	0.016	0.016	0.000	0.000	0.000	0.000
151	A	201	ARG	1	0.875	0.939	19.504	0.068	0.068	0.000	0.000	0.000	0.000
152	A	202	CYS	0	-0.045	-0.003	19.243	0.032	0.032	0.000	0.000	0.000	0.000
153	A	203	GLY	0	0.074	0.018	15.056	-0.063	-0.063	0.000	0.000	0.000	0.000
154	A	204	SER	0	-0.051	-0.030	10.477	0.046	0.046	0.000	0.000	0.000	0.000
155	A	205	THR	0	-0.010	-0.008	11.604	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	206	ALA	0	0.041	0.036	14.116	0.041	0.041	0.000	0.000	0.000	0.000
157	A	207	VAL	0	-0.038	-0.029	15.911	0.041	0.041	0.000	0.000	0.000	0.000
158	A	208	ASP	-1	-0.881	-0.929	18.192	0.247	0.247	0.000	0.000	0.000	0.000
159	A	209	ALA	0	-0.010	-0.010	18.252	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	210	SER	0	-0.012	-0.020	20.385	0.010	0.010	0.000	0.000	0.000	0.000
161	A	211	GLY	0	0.014	0.026	17.169	0.000	0.000	0.000	0.000	0.000	0.000
162	A	212	ASP	-1	-0.771	-0.876	13.361	0.317	0.317	0.000	0.000	0.000	0.000
163	A	213	PRO	0	0.025	0.019	14.950	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	214	PHE	0	0.013	0.020	15.653	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	215	ARG	1	0.813	0.881	17.578	-0.087	-0.087	0.000	0.000	0.000	0.000
166	A	216	SER	0	0.019	0.034	20.241	0.005	0.005	0.000	0.000	0.000	0.000
167	A	217	ASP	-1	-0.827	-0.929	18.845	0.189	0.189	0.000	0.000	0.000	0.000
168	A	218	SER	0	0.013	-0.008	18.075	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	219	TYR	0	-0.027	-0.007	19.305	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	220	GLY	0	0.036	0.032	22.804	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	221	LEU	0	-0.028	-0.024	16.705	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	222	LEU	0	-0.007	0.008	21.181	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	223	GLY	0	0.041	0.032	23.215	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	224	ASN	0	0.037	0.018	22.804	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	225	SER	0	-0.084	-0.063	22.658	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	226	VAL	0	0.005	-0.002	24.624	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	227	ASP	-1	-0.870	-0.935	28.258	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	228	ALA	0	-0.050	-0.037	25.822	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	229	LEU	0	-0.021	0.002	27.494	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	230	TYR	0	-0.003	-0.003	29.654	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	231	ILE	0	-0.004	0.011	28.636	0.002	0.002	0.000	0.000	0.000	0.000
182	A	232	DAR	1	0.808	0.889	31.903	0.090	0.090	0.000	0.000	0.000	0.000
183	A	233	DGL	-1	-0.793	-0.900	32.138	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	234	ARG	1	0.868	0.936	23.083	0.185	0.185	0.000	0.000	0.000	0.000
185	A	235	LEU	0	0.024	0.008	27.161	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	236	PRO	0	-0.035	-0.030	29.342	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	237	LYS	1	0.821	0.912	30.405	0.164	0.164	0.000	0.000	0.000	0.000
188	A	238	LEU	0	0.025	0.008	24.824	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	239	ARG	1	0.924	0.959	27.568	0.188	0.188	0.000	0.000	0.000	0.000
190	A	240	TYR	0	0.036	0.022	29.010	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	241	ASP	-1	-0.756	-0.864	27.581	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	242	LYS	1	0.826	0.896	24.602	0.342	0.342	0.000	0.000	0.000	0.000
193	A	243	GLN	0	-0.016	-0.003	26.580	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	244	LEU	0	-0.057	-0.020	29.712	0.002	0.002	0.000	0.000	0.000	0.000
195	A	245	VAL	0	-0.031	-0.022	24.947	0.006	0.006	0.000	0.000	0.000	0.000
196	A	246	GLY	0	0.027	0.016	26.354	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	247	VAL	0	-0.020	0.006	20.792	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	248	THR	0	-0.035	-0.032	22.030	0.021	0.021	0.000	0.000	0.000	0.000
199	A	249	GLU	-1	-0.836	-0.902	19.926	-0.452	-0.452	0.000	0.000	0.000	0.000
200	A	250	ARG	1	0.908	0.936	19.381	0.512	0.512	0.000	0.000	0.000	0.000
201	A	251	GLU	-1	-0.803	-0.880	18.089	-0.606	-0.606	0.000	0.000	0.000	0.000
202	A	252	SER	0	-0.006	-0.010	16.069	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	253	TYR	0	-0.005	-0.030	9.791	0.058	0.058	0.000	0.000	0.000	0.000
204	A	254	VAL	0	-0.032	-0.003	15.699	0.050	0.050	0.000	0.000	0.000	0.000
205	A	255	LYS	1	0.851	0.914	15.569	0.685	0.685	0.000	0.000	0.000	0.000
206	A	256	ALA	0	-0.039	-0.007	20.237	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)