FMO DATABASE

FMODB ID: XQNMY

Calculation Name: 1P3C-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EXR9

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	321
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2827429.570477
FMO2-HF: Nuclear repulsion	2738613.028894
FMO2-HF: Total energy	-88816.541583
FMO2-MP2: Total energy	-89070.938557

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:1:VAL)

Summations of interaction energy for fragment #1(A:1: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.
-63.718	-64.318	45.518	-21.58	-23.342	-0.21

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.700 / q_NPA : 0.814

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

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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	3	ILE	0	-0.051	-0.022	2.223	-0.176	1.733	1.883	-1.070	-2.722	-0.006
4	A	4	GLY	0	0.067	0.045	4.479	3.217	3.346	-0.001	-0.034	-0.094	0.000
5	A	5	ASP	-1	-0.872	-0.927	8.210	-23.536	-23.536	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.768	-0.828	8.789	-35.846	-35.846	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.063	0.031	9.529	3.203	3.203	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.718	0.827	6.755	40.481	40.481	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.008	0.011	11.076	1.388	1.388	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.863	0.922	14.329	14.824	14.824	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.001	0.010	15.582	0.790	0.790	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.017	0.016	18.014	0.400	0.400	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.028	0.010	21.702	0.457	0.457	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.017	-0.023	19.412	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.970	0.984	22.149	11.171	11.171	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.009	0.016	23.765	0.489	0.489	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.023	0.053	23.174	-0.638	-0.638	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.031	0.002	18.890	0.235	0.235	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.012	-0.037	16.798	0.165	0.165	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.037	0.029	19.685	-0.810	-0.810	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.028	-0.001	20.694	0.198	0.198	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.051	-0.011	14.796	-0.305	-0.305	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.020	0.004	17.330	0.448	0.448	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.012	0.009	15.044	-0.817	-0.817	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.034	-0.028	15.771	1.360	1.360	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.028	-0.001	16.665	-1.075	-1.075	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.021	0.006	16.162	0.654	0.654	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.031	0.020	20.299	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.013	0.005	19.493	0.454	0.454	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.038	-0.004	14.551	-0.968	-0.968	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.016	-0.002	14.022	0.434	0.434	0.000	0.000	0.000	0.000
32	A	48	CYS	0	-0.107	-0.012	11.892	-2.428	-2.428	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.046	0.023	11.164	1.029	1.029	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.019	0.017	13.206	-0.163	-0.163	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.023	-0.021	15.852	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.006	0.005	18.215	0.302	0.302	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.009	-0.007	20.848	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.038	0.010	23.570	0.444	0.444	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.010	0.006	26.644	-0.309	-0.309	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.023	0.015	27.825	-0.275	-0.275	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.783	0.883	24.866	10.940	10.940	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.002	0.014	18.948	-0.217	-0.217	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.002	0.014	16.936	0.193	0.193	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.024	-0.021	14.399	-1.082	-1.082	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.022	-0.008	10.504	-1.754	-1.754	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.029	0.019	14.165	0.922	0.922	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.035	-0.026	9.379	-0.574	-0.574	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.003	0.013	14.978	0.909	0.909	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.017	-0.019	17.799	1.204	1.204	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.036	0.022	17.293	-0.973	-0.973	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.026	-0.003	16.712	0.886	0.886	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.035	0.039	17.754	0.768	0.768	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.021	0.016	19.597	0.709	0.709	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.951	0.981	21.801	12.159	12.159	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.024	0.037	22.261	0.742	0.742	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.022	0.004	21.559	-0.858	-0.858	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.032	-0.017	18.384	0.312	0.312	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.020	0.016	21.463	0.551	0.551	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.927	0.960	22.600	11.128	11.128	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.080	0.034	22.888	0.309	0.309	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.006	0.009	22.450	0.581	0.581	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.007	-0.004	20.952	-0.886	-0.886	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.033	0.004	20.506	0.762	0.762	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.035	0.013	20.284	-0.862	-0.862	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.040	0.021	19.875	0.683	0.683	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.025	0.029	19.197	0.269	0.269	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.033	0.003	18.734	-1.837	-1.837	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.864	-0.903	20.054	-13.709	-13.709	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.017	-0.010	20.518	0.274	0.274	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.036	0.001	21.967	0.719	0.719	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.003	-0.002	23.650	-0.496	-0.496	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.038	-0.029	24.495	0.585	0.585	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.069	-0.037	23.696	0.898	0.898	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.032	0.035	26.892	0.177	0.177	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.008	-0.014	25.581	-0.607	-0.607	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.006	0.013	25.632	0.539	0.539	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.015	0.013	25.668	-0.814	-0.814	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.052	-0.002	19.822	0.193	0.193	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.002	-0.010	25.804	0.173	0.173	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.877	-0.923	27.269	-10.221	-10.221	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.034	-0.021	22.516	-0.539	-0.539	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.049	0.024	23.749	0.380	0.380	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.006	-0.008	20.224	-0.746	-0.746	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.012	0.024	20.371	0.702	0.702	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.047	0.002	22.850	-0.346	-0.346	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.026	0.020	22.867	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.012	0.002	14.522	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.026	0.019	20.260	-0.287	-0.287	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.032	-0.026	22.659	0.120	0.120	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.048	-0.035	20.218	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.024	0.024	17.477	-0.310	-0.310	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.047	-0.011	15.395	-1.375	-1.375	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.077	0.006	10.784	0.213	0.213	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.045	-0.017	13.745	0.010	0.010	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.017	-0.021	16.785	0.679	0.679	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.714	-0.819	12.014	-23.792	-23.792	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.056	-0.035	14.258	-1.375	-1.375	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.015	0.003	16.813	0.861	0.861	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.016	-0.002	19.261	-0.480	-0.480	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.021	-0.012	19.280	0.319	0.319	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.914	0.971	23.169	9.996	9.996	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.019	-0.019	24.952	-0.240	-0.240	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.758	-0.891	27.422	-10.208	-10.208	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.001	0.022	29.942	0.307	0.307	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.015	-0.027	29.671	-0.592	-0.592	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.038	0.017	25.980	0.103	0.103	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.032	0.011	26.870	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.054	-0.049	27.695	-0.066	-0.066	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.048	-0.005	29.739	0.263	0.263	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.017	-0.005	24.894	0.049	0.049	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.017	0.023	26.539	-0.212	-0.212	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.062	-0.047	23.934	-0.420	-0.420	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.845	0.927	20.000	13.945	13.945	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.007	0.014	23.130	0.142	0.142	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.010	0.001	21.162	-0.662	-0.662	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.831	0.919	21.628	14.618	14.618	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.049	0.028	22.125	-0.566	-0.566	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.006	0.020	19.196	0.448	0.448	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.003	0.015	22.668	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.053	0.023	20.139	-1.121	-1.121	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.002	-0.010	15.785	0.283	0.283	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.041	-0.043	16.648	-0.800	-0.800	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.007	-0.007	17.022	1.026	1.026	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.044	-0.005	17.610	0.714	0.714	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.024	-0.015	16.360	-1.185	-1.185	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.005	-0.003	11.165	0.909	0.909	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.898	0.960	13.518	16.649	16.649	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.032	-0.003	7.632	0.131	0.131	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.013	-0.043	10.800	-0.892	-0.892	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.036	0.007	10.889	0.483	0.483	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.037	-0.035	11.202	0.588	0.588	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.029	0.009	7.306	-0.199	-0.199	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.082	0.006	8.862	2.829	2.829	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.786	-0.875	7.220	-35.807	-35.807	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.909	0.964	9.672	29.027	29.027	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.052	0.008	12.223	2.413	2.413	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.950	0.988	9.278	26.733	26.733	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.023	-0.021	13.574	0.644	0.644	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.058	-0.046	15.333	1.286	1.286	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.046	0.043	17.453	0.976	0.976	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.914	0.976	18.137	15.327	15.327	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.053	0.030	16.097	-1.342	-1.342	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.046	-0.018	15.772	1.428	1.428	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.028	0.034	14.266	-1.700	-1.700	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.001	-0.002	10.915	0.606	0.606	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.701	-0.815	11.563	-19.842	-19.842	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.036	0.010	9.267	-1.200	-1.200	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.011	0.006	11.645	-0.224	-0.224	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.052	0.031	12.219	-0.766	-0.766	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.011	0.010	13.270	1.211	1.211	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.006	0.017	12.432	-2.165	-2.165	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.005	-0.009	10.757	1.339	1.339	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.937	0.974	9.543	25.565	25.565	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.709	-0.822	13.243	-18.313	-18.313	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.813	-0.877	14.794	-19.171	-19.171	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.025	0.006	17.099	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.013	0.000	17.287	0.808	0.808	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.008	0.007	11.776	-0.160	-0.160	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.036	0.015	12.673	1.314	1.314	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.041	-0.047	8.214	-2.568	-2.568	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.012	-0.028	6.083	4.674	4.674	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.025	-0.007	5.749	-4.308	-4.308	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.003	0.023	6.261	-1.725	-1.725	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.737	-0.830	4.628	-53.007	-52.844	-0.001	-0.038	-0.124	0.000
165	A	166	THR	0	0.001	-0.001	2.092	-10.854	-10.502	5.259	-2.592	-3.019	-0.030
166	A	167	PHE	0	-0.020	-0.014	2.174	-25.768	-24.244	3.317	-2.352	-2.490	-0.040
167	A	168	SER	0	0.050	0.042	4.122	5.633	5.712	-0.001	-0.020	-0.058	0.000
168	A	169	GLY	0	0.059	0.033	6.873	1.956	1.956	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.017	-0.019	5.545	-1.448	-1.448	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.015	0.013	7.711	-0.781	-0.781	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.032	0.032	8.978	2.538	2.538	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.008	-0.022	9.275	2.368	2.368	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.006	0.003	11.259	-0.946	-0.946	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.034	-0.003	10.657	-0.722	-0.722	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.034	-0.008	13.675	1.723	1.723	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.685	-0.829	16.647	-15.035	-15.035	0.000	0.000	0.000	0.000
177	A	178	GLN	0	0.018	-0.009	19.122	0.058	0.058	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.066	-0.034	21.649	0.606	0.606	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.012	-0.014	20.486	0.278	0.278	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.003	0.003	21.527	0.419	0.419	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.010	-0.005	17.066	-0.795	-0.795	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.019	0.003	16.215	0.759	0.759	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.072	0.019	14.930	0.100	0.100	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.055	-0.010	12.085	0.299	0.299	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.009	0.040	4.149	4.255	4.381	-0.001	-0.011	-0.115	0.000
186	A	187	ASN	0	-0.029	-0.034	8.237	0.333	0.333	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.033	0.031	5.327	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.000	0.007	2.406	-8.128	-7.614	0.806	-0.639	-0.681	0.002
189	A	190	TYR	0	-0.015	-0.021	3.303	10.425	10.327	0.021	0.364	-0.288	-0.001
190	A	191	SER	0	0.026	-0.006	5.357	-2.661	-2.661	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.021	0.012	6.604	-0.961	-0.961	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.055	0.043	2.585	-0.121	0.372	0.599	-0.410	-0.682	0.001
193	A	194	THR	0	0.002	0.017	2.401	-6.686	-5.765	1.948	-1.015	-1.853	-0.023
194	A	195	ILE	0	-0.006	0.012	3.961	2.692	2.939	0.002	-0.052	-0.197	0.000
195	A	196	ASN	0	-0.008	0.008	1.748	-36.224	-41.477	19.638	-8.196	-6.189	-0.078
196	A	197	GLY	0	0.079	0.018	4.446	7.158	7.323	0.000	-0.072	-0.093	0.000
197	A	198	GLY	0	0.019	0.020	7.699	-3.177	-3.177	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.012	0.008	10.478	1.330	1.330	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.818	0.896	14.263	16.740	16.740	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.003	0.009	16.529	0.470	0.470	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.022	-0.018	19.562	0.811	0.811	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.049	0.016	21.985	0.026	0.026	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.077	0.042	23.109	0.231	0.231	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.006	0.015	17.076	0.139	0.139	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.031	0.005	22.044	0.081	0.081	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.898	-0.946	24.612	-10.707	-10.707	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.013	0.010	22.389	0.310	0.310	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.020	-0.016	20.855	0.191	0.191	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.000	-0.005	24.846	0.100	0.100	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.040	0.040	27.523	0.260	0.260	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.028	0.012	25.542	0.254	0.254	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.879	0.938	25.479	12.176	12.176	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.040	-0.011	28.705	0.213	0.213	0.000	0.000	0.000	0.000
214	A	215	GLN	-1	-0.850	-0.887	30.127	-9.568	-9.568	0.000	0.000	0.000	0.000
215	A	216	HOH	0	-0.024	-0.015	14.548	0.312	0.312	0.000	0.000	0.000	0.000
216	A	217	HOH	0	-0.029	-0.077	7.104	0.191	0.191	0.000	0.000	0.000	0.000
217	A	218	HOH	0	0.034	0.021	13.704	-0.391	-0.391	0.000	0.000	0.000	0.000
218	A	219	HOH	0	-0.014	-0.015	11.866	0.607	0.607	0.000	0.000	0.000	0.000
219	A	220	HOH	0	-0.011	-0.011	13.307	0.072	0.072	0.000	0.000	0.000	0.000
220	A	221	HOH	0	-0.019	-0.020	8.364	-0.637	-0.637	0.000	0.000	0.000	0.000
221	A	222	HOH	0	0.009	-0.005	23.341	0.067	0.067	0.000	0.000	0.000	0.000
222	A	223	HOH	0	-0.024	-0.026	23.666	0.019	0.019	0.000	0.000	0.000	0.000
223	A	224	HOH	0	0.106	0.118	1.833	-20.275	-25.124	10.157	-2.816	-2.493	-0.023
224	A	225	HOH	0	0.003	0.004	12.285	0.747	0.747	0.000	0.000	0.000	0.000
225	A	227	HOH	0	0.005	-0.017	8.572	-0.829	-0.829	0.000	0.000	0.000	0.000
226	A	228	HOH	0	0.041	0.025	18.784	0.024	0.024	0.000	0.000	0.000	0.000
227	A	229	HOH	0	0.011	0.012	7.271	0.890	0.890	0.000	0.000	0.000	0.000
228	A	230	HOH	0	-0.025	-0.017	24.458	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	231	HOH	0	-0.042	-0.041	24.524	0.086	0.086	0.000	0.000	0.000	0.000
230	A	232	HOH	0	-0.008	-0.021	14.227	0.046	0.046	0.000	0.000	0.000	0.000
231	A	233	HOH	0	-0.050	-0.044	16.731	0.406	0.406	0.000	0.000	0.000	0.000
232	A	234	HOH	0	-0.002	-0.009	4.703	1.679	1.693	-0.001	-0.001	-0.012	0.000
233	A	235	HOH	0	-0.047	-0.039	15.409	-0.402	-0.402	0.000	0.000	0.000	0.000
234	A	236	HOH	0	-0.013	-0.014	15.560	0.033	0.033	0.000	0.000	0.000	0.000
235	A	237	HOH	0	-0.001	-0.001	19.473	0.185	0.185	0.000	0.000	0.000	0.000
236	A	238	HOH	0	-0.074	-0.087	2.247	5.276	6.260	1.221	-1.322	-0.883	0.001
237	A	239	HOH	0	-0.092	-0.072	6.897	1.619	1.619	0.000	0.000	0.000	0.000
238	A	240	HOH	0	0.010	-0.004	10.374	-1.120	-1.120	0.000	0.000	0.000	0.000
239	A	243	HOH	0	-0.007	-0.007	21.199	0.289	0.289	0.000	0.000	0.000	0.000
240	A	244	HOH	0	0.003	-0.002	23.141	0.036	0.036	0.000	0.000	0.000	0.000
241	A	245	HOH	0	-0.014	0.004	22.412	-0.122	-0.122	0.000	0.000	0.000	0.000
242	A	246	HOH	0	-0.026	-0.002	17.450	0.299	0.299	0.000	0.000	0.000	0.000
243	A	247	HOH	0	-0.049	-0.033	22.535	-0.194	-0.194	0.000	0.000	0.000	0.000
244	A	249	HOH	0	0.038	0.020	9.916	-0.944	-0.944	0.000	0.000	0.000	0.000
245	A	250	HOH	0	0.012	0.003	14.480	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	251	HOH	0	-0.020	-0.024	17.338	0.245	0.245	0.000	0.000	0.000	0.000
247	A	252	HOH	0	-0.039	-0.028	6.982	0.576	0.576	0.000	0.000	0.000	0.000
248	A	254	HOH	0	0.002	0.000	23.633	0.226	0.226	0.000	0.000	0.000	0.000
249	A	256	HOH	0	0.029	0.006	20.100	-0.138	-0.138	0.000	0.000	0.000	0.000
250	A	257	HOH	0	0.030	0.016	15.833	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	258	HOH	0	-0.016	-0.010	31.240	0.040	0.040	0.000	0.000	0.000	0.000
252	A	260	HOH	0	0.022	0.012	23.051	-0.273	-0.273	0.000	0.000	0.000	0.000
253	A	261	HOH	0	0.023	0.009	19.007	0.218	0.218	0.000	0.000	0.000	0.000
254	A	263	HOH	0	-0.014	-0.017	19.152	-0.245	-0.245	0.000	0.000	0.000	0.000
255	A	264	HOH	0	-0.044	-0.030	6.942	-1.782	-1.782	0.000	0.000	0.000	0.000
256	A	266	HOH	0	-0.011	-0.017	24.005	0.144	0.144	0.000	0.000	0.000	0.000
257	A	269	HOH	0	0.045	0.029	15.015	-0.115	-0.115	0.000	0.000	0.000	0.000
258	A	271	HOH	0	-0.048	-0.040	22.678	0.012	0.012	0.000	0.000	0.000	0.000
259	A	272	HOH	0	-0.014	-0.006	27.285	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	273	HOH	0	-0.018	-0.016	25.124	0.133	0.133	0.000	0.000	0.000	0.000
261	A	275	HOH	0	0.014	0.011	34.419	-0.139	-0.139	0.000	0.000	0.000	0.000
262	A	276	HOH	0	-0.012	-0.002	32.321	-0.059	-0.059	0.000	0.000	0.000	0.000
263	A	277	HOH	0	-0.002	0.017	2.566	-0.359	1.459	0.671	-1.229	-1.261	-0.013
264	A	278	HOH	0	-0.016	-0.028	24.927	-0.111	-0.111	0.000	0.000	0.000	0.000
265	A	280	HOH	0	0.031	0.018	27.250	-0.137	-0.137	0.000	0.000	0.000	0.000
266	A	281	HOH	0	0.011	0.014	13.700	0.742	0.742	0.000	0.000	0.000	0.000
267	A	283	HOH	0	0.066	0.055	34.452	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	286	HOH	0	-0.055	-0.048	21.367	0.006	0.006	0.000	0.000	0.000	0.000
269	A	288	HOH	0	-0.011	-0.009	16.910	0.289	0.289	0.000	0.000	0.000	0.000
270	A	289	HOH	0	-0.024	-0.013	18.593	0.026	0.026	0.000	0.000	0.000	0.000
271	A	290	HOH	0	-0.031	-0.019	26.573	0.129	0.129	0.000	0.000	0.000	0.000
272	A	291	HOH	0	-0.008	-0.003	30.266	-0.125	-0.125	0.000	0.000	0.000	0.000
273	A	294	HOH	0	-0.001	0.017	21.416	0.316	0.316	0.000	0.000	0.000	0.000
274	A	298	HOH	0	0.009	0.010	21.218	0.011	0.011	0.000	0.000	0.000	0.000
275	A	299	HOH	0	-0.080	-0.073	21.713	0.072	0.072	0.000	0.000	0.000	0.000
276	A	302	HOH	0	-0.035	-0.024	30.699	-0.070	-0.070	0.000	0.000	0.000	0.000
277	A	304	HOH	0	-0.016	-0.013	12.319	-0.059	-0.059	0.000	0.000	0.000	0.000
278	A	305	HOH	0	-0.035	-0.030	12.214	0.086	0.086	0.000	0.000	0.000	0.000
279	A	306	HOH	0	0.022	0.018	21.028	0.052	0.052	0.000	0.000	0.000	0.000
280	A	307	HOH	0	-0.024	-0.016	12.117	-0.313	-0.313	0.000	0.000	0.000	0.000
281	A	308	HOH	0	-0.044	-0.035	21.683	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	309	HOH	0	-0.024	-0.015	24.769	-0.111	-0.111	0.000	0.000	0.000	0.000
283	A	310	HOH	0	0.019	0.014	26.629	-0.215	-0.215	0.000	0.000	0.000	0.000
284	A	311	HOH	0	0.021	0.015	15.683	0.363	0.363	0.000	0.000	0.000	0.000
285	A	312	HOH	0	-0.015	-0.022	19.419	0.311	0.311	0.000	0.000	0.000	0.000
286	A	314	HOH	0	-0.040	-0.037	31.031	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	315	HOH	0	-0.045	-0.033	19.119	0.149	0.149	0.000	0.000	0.000	0.000
288	A	316	HOH	0	-0.032	-0.024	15.628	0.030	0.030	0.000	0.000	0.000	0.000
289	A	318	HOH	0	-0.014	-0.010	14.200	0.395	0.395	0.000	0.000	0.000	0.000
290	A	319	HOH	0	0.013	-0.001	35.773	-0.064	-0.064	0.000	0.000	0.000	0.000
291	A	320	HOH	0	-0.040	-0.024	5.961	1.603	1.603	0.000	0.000	0.000	0.000
292	A	321	HOH	0	-0.034	-0.026	6.375	1.384	1.384	0.000	0.000	0.000	0.000
293	A	322	HOH	0	-0.034	-0.022	25.382	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	324	HOH	0	-0.032	-0.022	23.096	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	325	HOH	0	-0.038	-0.026	29.736	0.095	0.095	0.000	0.000	0.000	0.000
296	A	326	HOH	0	-0.036	-0.020	25.538	0.068	0.068	0.000	0.000	0.000	0.000
297	A	328	HOH	0	-0.039	-0.027	18.444	0.217	0.217	0.000	0.000	0.000	0.000
298	A	329	HOH	0	0.011	0.012	12.024	0.823	0.823	0.000	0.000	0.000	0.000
299	A	330	HOH	0	-0.053	-0.071	22.912	0.125	0.125	0.000	0.000	0.000	0.000
300	A	333	HOH	0	0.032	0.023	27.304	-0.124	-0.124	0.000	0.000	0.000	0.000
301	A	334	HOH	0	0.016	0.013	15.282	-0.341	-0.341	0.000	0.000	0.000	0.000
302	A	339	HOH	0	-0.006	-0.001	21.106	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	340	HOH	0	-0.027	-0.027	13.397	0.123	0.123	0.000	0.000	0.000	0.000
304	A	341	HOH	0	-0.039	-0.018	27.406	0.013	0.013	0.000	0.000	0.000	0.000
305	A	342	HOH	0	0.026	0.024	25.708	-0.226	-0.226	0.000	0.000	0.000	0.000
306	A	343	HOH	0	0.015	0.014	13.836	-0.304	-0.304	0.000	0.000	0.000	0.000
307	A	347	HOH	0	-0.056	-0.054	3.677	2.438	2.600	0.001	-0.075	-0.088	0.000
308	A	348	HOH	0	0.003	0.000	30.096	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	349	HOH	0	-0.027	-0.021	26.223	0.035	0.035	0.000	0.000	0.000	0.000
310	A	350	HOH	0	-0.034	-0.030	31.324	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	352	HOH	0	-0.024	-0.023	7.765	0.641	0.641	0.000	0.000	0.000	0.000
312	A	354	HOH	0	0.013	0.037	21.796	0.133	0.133	0.000	0.000	0.000	0.000
313	A	355	HOH	0	-0.029	-0.020	10.358	0.602	0.602	0.000	0.000	0.000	0.000
314	A	356	HOH	0	-0.053	-0.027	13.529	0.761	0.761	0.000	0.000	0.000	0.000
315	A	357	HOH	0	-0.024	-0.018	8.843	-0.102	-0.102	0.000	0.000	0.000	0.000
316	A	358	HOH	0	-0.031	-0.017	30.933	0.011	0.011	0.000	0.000	0.000	0.000
317	A	361	HOH	0	-0.027	-0.013	30.960	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	363	HOH	0	-0.018	-0.010	8.519	0.863	0.863	0.000	0.000	0.000	0.000
319	A	364	HOH	0	-0.030	-0.020	25.126	0.192	0.192	0.000	0.000	0.000	0.000
320	A	365	HOH	0	-0.035	-0.022	10.282	0.681	0.681	0.000	0.000	0.000	0.000
321	A	367	HOH	0	-0.053	-0.042	29.727	0.111	0.111	0.000	0.000	0.000	0.000

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