FMO DATABASE

FMODB ID: PK2M3

Calculation Name: 3HU5-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HU5

Chain ID: A

ChEMBL ID:

UniProt ID: Q72G28

Base Structure: X-ray

Registration Date: 2018-09-07

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	328
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2377108.27693
FMO2-HF: Nuclear repulsion	2294663.355992
FMO2-HF: Total energy	-82444.920938
FMO2-MP2: Total energy	-82674.433379

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:5:ACE)

Summations of interaction energy for fragment #1(A:5:ACE)

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.
-0.204	0.654	-0.013	-0.373	-0.471	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE)

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 : -0.017

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	7	ARG	1	0.831	0.922	3.841	1.577	2.434	-0.013	-0.364	-0.480	-0.001
4	A	8	THR	0	-0.016	0.008	6.888	0.017	0.017	0.000	0.000	0.000	0.000
5	A	9	VAL	0	0.018	0.007	10.381	0.114	0.114	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.014	0.011	12.647	0.043	0.043	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.007	0.000	16.305	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.003	0.013	19.015	0.017	0.017	0.000	0.000	0.000	0.000
9	A	13	ILE	0	-0.023	-0.016	22.097	0.001	0.001	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.001	-0.011	24.271	0.007	0.007	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.727	-0.878	27.698	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	16	MET	0	-0.074	-0.020	29.394	0.005	0.005	0.000	0.000	0.000	0.000
13	A	17	GLN	0	-0.037	-0.039	32.035	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.066	0.027	35.412	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.753	-0.884	38.879	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	20	PHE	0	-0.037	-0.017	35.265	0.003	0.003	0.000	0.000	0.000	0.000
17	A	21	VAL	0	0.003	0.011	34.433	0.000	0.000	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.006	0.017	37.344	0.000	0.000	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.097	0.023	40.548	0.002	0.002	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.010	0.053	43.007	0.001	0.001	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.010	0.026	41.929	0.002	0.002	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.005	0.008	43.156	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.071	-0.053	39.947	0.001	0.001	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.038	0.020	39.235	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.007	0.002	34.398	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.714	-0.840	37.139	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.035	-0.011	34.858	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.058	0.043	33.040	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	33	MET	0	0.000	0.015	33.300	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.018	0.004	34.675	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	35	THR	0	-0.039	-0.011	29.142	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.012	0.008	29.457	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.031	0.008	29.729	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.036	0.042	24.957	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.011	-0.013	25.254	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.022	0.016	25.282	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.043	0.026	25.018	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.006	0.002	18.947	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.022	-0.012	20.947	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.020	-0.004	22.421	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.825	0.906	15.774	0.365	0.365	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.029	0.002	17.696	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.746	0.838	18.287	0.137	0.137	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.039	-0.011	19.408	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.833	-0.864	14.167	-0.540	-0.540	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.042	0.005	14.760	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	51	TRP	0	-0.025	-0.016	12.356	0.040	0.040	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.016	0.013	16.139	0.044	0.044	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.030	0.007	18.473	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.028	-0.018	20.265	0.018	0.018	0.000	0.000	0.000	0.000
51	A	55	HIS	1	0.818	0.900	23.587	0.130	0.130	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.012	0.005	25.243	0.006	0.006	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.015	0.011	27.992	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	ARG	1	0.783	0.880	31.766	0.054	0.054	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.050	0.012	34.988	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	HIS	0	-0.004	0.028	37.712	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.902	0.945	38.814	0.036	0.036	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.052	0.011	43.074	0.001	0.001	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.788	-0.874	46.315	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.041	0.020	44.941	0.001	0.001	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.066	-0.019	44.707	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.804	-0.876	39.187	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.054	0.050	39.479	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.759	-0.860	36.190	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	69	LYS	1	1.058	1.015	40.435	0.018	0.018	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.068	-0.031	40.978	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.850	0.887	36.929	0.041	0.041	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.834	-0.875	43.983	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	73	HIS	0	0.009	0.001	46.049	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.048	-0.029	44.281	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	PHE	0	-0.037	0.001	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.047	-0.012	48.384	0.001	0.001	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.976	-0.959	52.205	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.003	0.012	50.874	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.004	-0.041	47.941	0.000	0.000	0.000	0.000	0.000	0.000
76	A	80	GLY	0	0.050	0.026	45.547	0.001	0.001	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.064	-0.026	38.524	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	CYS	0	-0.074	-0.038	37.820	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.032	0.033	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.009	0.009	40.116	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.009	0.013	40.416	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.032	-0.023	42.136	0.000	0.000	0.000	0.000	0.000	0.000
83	A	87	PRO	0	0.074	0.036	41.682	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.012	0.017	41.203	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.046	-0.010	38.376	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.871	-0.918	36.997	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.048	-0.017	30.726	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.039	0.020	33.306	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.028	0.017	34.130	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.049	-0.014	33.377	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.037	-0.019	28.145	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.761	-0.829	30.105	-0.092	-0.092	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.003	-0.003	28.464	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.009	0.027	26.815	0.008	0.008	0.000	0.000	0.000	0.000
95	A	99	SER	0	0.020	-0.012	28.173	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.001	0.016	25.931	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.740	-0.810	23.849	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.021	0.020	23.889	0.014	0.014	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.017	-0.006	26.111	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.015	0.008	26.387	0.004	0.004	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.003	-0.003	28.859	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.862	0.935	29.010	0.067	0.067	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.030	-0.007	32.010	0.001	0.001	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.804	0.893	32.959	0.038	0.038	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.009	-0.027	31.013	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.020	-0.038	26.634	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.041	0.003	24.942	0.003	0.003	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.003	0.014	20.292	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	MET	0	0.019	0.010	26.374	0.005	0.005	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.001	0.009	29.951	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.007	0.003	27.502	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.782	-0.892	27.022	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.034	-0.026	23.279	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.734	-0.857	20.390	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	119	MET	0	-0.065	-0.039	21.037	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.023	-0.002	22.332	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.016	-0.010	17.499	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.973	0.992	17.148	0.013	0.013	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.871	0.951	17.443	0.077	0.077	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.848	0.921	15.543	0.286	0.286	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.021	0.020	13.631	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	126	VAL	0	-0.040	-0.019	12.182	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.691	-0.815	7.929	-0.629	-0.629	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.001	0.012	9.469	0.020	0.020	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.002	-0.003	12.025	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.023	-0.007	14.008	0.019	0.019	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.009	-0.002	17.459	0.017	0.017	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.001	-0.029	21.068	0.002	0.002	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.045	0.013	24.005	0.004	0.004	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.025	-0.018	27.682	0.005	0.005	0.000	0.000	0.000	0.000
131	A	135	GLN	0	0.068	0.041	30.528	0.002	0.002	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.017	-0.070	25.725	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.035	-0.005	29.131	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	ASN	0	0.002	0.019	31.424	0.005	0.005	0.000	0.000	0.000	0.000
135	A	139	CYM	-1	-0.803	-0.779	29.319	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.044	0.018	24.879	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.880	0.904	25.104	0.032	0.032	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.007	-0.005	25.657	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	THR	0	0.015	0.002	22.624	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.017	-0.009	21.177	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	145	VAL	0	0.016	-0.002	20.954	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.739	-0.823	22.520	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	147	ALA	0	-0.003	0.001	18.344	0.003	0.003	0.000	0.000	0.000	0.000
144	A	148	PHE	0	-0.006	-0.007	17.477	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.013	0.007	18.528	0.015	0.015	0.000	0.000	0.000	0.000
146	A	150	LEU	0	-0.063	-0.028	19.626	0.013	0.013	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.815	-0.883	14.815	0.044	0.044	0.000	0.000	0.000	0.000
148	A	152	TYR	0	-0.107	-0.057	13.834	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.852	-0.897	9.326	-0.128	-0.128	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.037	-0.032	12.758	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.035	-0.021	13.740	0.010	0.010	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.013	-0.024	16.527	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	157	VAL	0	0.057	0.023	18.834	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.004	0.001	21.172	0.015	0.015	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.761	-0.849	24.159	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.017	0.013	23.710	0.004	0.004	0.000	0.000	0.000	0.000
157	A	161	CYS	0	-0.017	0.032	24.415	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	SER	0	0.022	0.005	27.328	0.006	0.006	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.042	0.030	30.974	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.887	0.915	33.624	0.038	0.038	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.005	0.013	36.402	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	PRO	0	0.102	0.039	34.355	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.056	0.031	33.766	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.002	0.015	33.472	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.019	0.026	30.265	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.792	-0.842	29.633	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.026	-0.005	29.786	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	ASN	0	0.011	-0.021	28.722	0.002	0.002	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.033	0.027	24.464	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.009	-0.006	25.244	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.753	-0.848	26.348	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	176	MET	0	-0.019	-0.014	22.742	0.002	0.002	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.850	0.923	21.413	0.073	0.073	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.026	0.011	21.808	0.007	0.007	0.000	0.000	0.000	0.000
175	A	179	MET	0	-0.028	-0.003	22.606	0.007	0.007	0.000	0.000	0.000	0.000
176	A	180	GLY	0	0.024	0.031	18.898	0.010	0.010	0.000	0.000	0.000	0.000
177	A	181	ILE	0	0.015	0.009	17.255	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	182	THR	0	-0.019	-0.007	15.074	0.006	0.006	0.000	0.000	0.000	0.000
179	A	183	CYS	0	-0.006	0.010	17.402	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	184	VAL	0	0.018	0.010	17.057	0.016	0.016	0.000	0.000	0.000	0.000
181	A	185	PRO	0	-0.025	-0.004	20.288	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	186	LEU	0	0.057	0.028	19.689	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	187	THR	0	-0.024	-0.019	19.418	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.013	0.027	18.249	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.024	0.012	14.659	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.749	-0.839	13.362	-0.458	-0.458	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.812	-0.868	11.895	-0.342	-0.342	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.090	-0.040	11.708	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.045	-0.032	9.572	0.002	0.002	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.044	0.034	7.491	-0.331	-0.331	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.850	0.928	6.962	0.246	0.246	0.000	0.000	0.000	0.000
192	A	196	NME	0	0.005	0.044	4.200	-0.157	-0.156	0.000	-0.009	0.009	0.000
193	A	207	HOH	0	-0.032	-0.020	43.822	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	HOH	0	0.006	-0.002	44.552	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	HOH	0	-0.006	-0.015	44.227	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	HOH	0	0.045	0.022	19.441	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	211	HOH	0	0.007	0.000	30.932	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	214	HOH	0	0.036	0.019	29.165	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	215	HOH	0	0.017	-0.002	21.717	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	217	HOH	0	-0.016	-0.032	17.604	0.000	0.000	0.000	0.000	0.000	0.000
201	A	218	HOH	0	-0.026	-0.020	46.032	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	219	HOH	0	0.009	-0.002	30.680	0.000	0.000	0.000	0.000	0.000	0.000
203	A	221	HOH	0	-0.025	-0.024	9.905	0.023	0.023	0.000	0.000	0.000	0.000
204	A	222	HOH	0	-0.006	-0.006	24.210	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	223	HOH	0	0.005	0.004	11.986	0.013	0.013	0.000	0.000	0.000	0.000
206	A	224	HOH	0	-0.030	-0.028	26.839	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	HOH	0	0.003	-0.004	16.827	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	228	HOH	0	-0.011	-0.018	15.057	0.005	0.005	0.000	0.000	0.000	0.000
209	A	230	HOH	0	-0.024	-0.016	35.589	0.000	0.000	0.000	0.000	0.000	0.000
210	A	231	HOH	0	0.010	0.013	29.377	0.004	0.004	0.000	0.000	0.000	0.000
211	A	232	HOH	0	0.021	0.014	36.215	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	233	HOH	0	0.002	0.006	25.614	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	236	HOH	0	-0.050	-0.038	16.274	0.007	0.007	0.000	0.000	0.000	0.000
214	A	237	HOH	0	0.019	0.014	29.052	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	239	HOH	0	0.048	0.044	41.165	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	240	HOH	0	0.020	0.007	35.277	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	244	HOH	0	-0.051	-0.028	23.773	0.001	0.001	0.000	0.000	0.000	0.000
218	A	246	HOH	0	-0.027	-0.020	38.923	0.001	0.001	0.000	0.000	0.000	0.000
219	A	247	HOH	0	-0.038	-0.024	14.769	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	249	HOH	0	-0.064	-0.059	17.343	0.013	0.013	0.000	0.000	0.000	0.000
221	A	250	HOH	0	-0.009	-0.009	42.312	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	HOH	0	-0.022	-0.023	39.026	0.001	0.001	0.000	0.000	0.000	0.000
223	A	253	HOH	0	0.041	0.025	30.588	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	254	HOH	0	-0.012	-0.012	26.649	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	255	HOH	0	-0.010	-0.020	35.166	0.000	0.000	0.000	0.000	0.000	0.000
226	A	256	HOH	0	-0.010	-0.002	25.950	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	257	HOH	0	-0.038	-0.030	21.758	0.000	0.000	0.000	0.000	0.000	0.000
228	A	258	HOH	0	-0.047	-0.026	33.583	0.001	0.001	0.000	0.000	0.000	0.000
229	A	259	HOH	0	0.001	-0.023	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	261	HOH	0	-0.018	-0.015	12.847	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	262	HOH	0	-0.027	-0.022	26.362	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	265	HOH	0	-0.046	-0.041	10.644	-0.062	-0.062	0.000	0.000	0.000	0.000
233	A	266	HOH	0	-0.026	-0.017	42.922	0.001	0.001	0.000	0.000	0.000	0.000
234	A	269	HOH	0	-0.007	-0.011	38.934	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	270	HOH	0	-0.052	-0.036	10.846	0.014	0.014	0.000	0.000	0.000	0.000
236	A	272	HOH	0	0.025	0.022	18.563	0.000	0.000	0.000	0.000	0.000	0.000
237	A	273	HOH	0	-0.030	-0.027	39.809	0.000	0.000	0.000	0.000	0.000	0.000
238	A	274	HOH	0	-0.006	-0.018	33.342	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	275	HOH	0	-0.021	-0.028	33.063	0.001	0.001	0.000	0.000	0.000	0.000
240	A	276	HOH	0	-0.015	-0.022	15.343	0.011	0.011	0.000	0.000	0.000	0.000
241	A	277	HOH	0	-0.009	-0.005	28.759	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	278	HOH	0	-0.041	-0.032	22.712	0.007	0.007	0.000	0.000	0.000	0.000
243	A	279	HOH	0	0.016	0.005	29.641	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	281	HOH	0	0.011	0.001	15.033	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	282	HOH	0	-0.022	-0.018	29.271	0.001	0.001	0.000	0.000	0.000	0.000
246	A	283	HOH	0	-0.008	-0.003	44.196	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	HOH	0	-0.005	0.002	37.874	0.001	0.001	0.000	0.000	0.000	0.000
248	A	286	HOH	0	-0.023	-0.016	37.848	0.000	0.000	0.000	0.000	0.000	0.000
249	A	287	HOH	0	0.016	0.030	19.346	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	289	HOH	0	-0.044	-0.031	31.253	0.001	0.001	0.000	0.000	0.000	0.000
251	A	290	HOH	0	-0.010	-0.020	29.067	0.001	0.001	0.000	0.000	0.000	0.000
252	A	292	HOH	0	0.030	0.015	38.787	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	294	HOH	0	-0.049	-0.045	26.973	0.002	0.002	0.000	0.000	0.000	0.000
254	A	295	HOH	0	-0.061	-0.040	41.720	0.001	0.001	0.000	0.000	0.000	0.000
255	A	296	HOH	0	-0.044	-0.036	24.771	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	297	HOH	0	-0.012	-0.014	13.574	0.029	0.029	0.000	0.000	0.000	0.000
257	A	300	HOH	0	-0.049	-0.031	24.382	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	301	HOH	0	-0.021	-0.015	25.654	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	302	HOH	0	-0.038	-0.032	37.820	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	305	HOH	0	-0.027	-0.016	30.496	0.001	0.001	0.000	0.000	0.000	0.000
261	A	306	HOH	0	0.016	0.042	33.198	0.001	0.001	0.000	0.000	0.000	0.000
262	A	308	HOH	0	0.015	-0.007	24.023	0.001	0.001	0.000	0.000	0.000	0.000
263	A	309	HOH	0	-0.040	-0.028	7.919	0.067	0.067	0.000	0.000	0.000	0.000
264	A	311	HOH	0	-0.050	-0.075	34.270	0.000	0.000	0.000	0.000	0.000	0.000
265	A	315	HOH	0	-0.023	-0.024	30.912	0.002	0.002	0.000	0.000	0.000	0.000
266	A	316	HOH	0	0.006	-0.001	40.923	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	317	HOH	0	-0.002	-0.009	19.477	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	321	HOH	0	0.004	-0.028	5.669	0.117	0.117	0.000	0.000	0.000	0.000
269	A	322	HOH	0	-0.086	-0.062	18.322	0.002	0.002	0.000	0.000	0.000	0.000
270	A	323	HOH	0	-0.013	-0.019	42.022	0.001	0.001	0.000	0.000	0.000	0.000
271	A	326	HOH	0	-0.044	-0.029	36.083	0.000	0.000	0.000	0.000	0.000	0.000
272	A	327	HOH	0	0.006	0.008	29.519	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	HOH	0	-0.040	-0.027	22.556	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	329	HOH	0	-0.020	-0.021	35.545	0.001	0.001	0.000	0.000	0.000	0.000
275	A	330	HOH	0	-0.040	-0.018	27.303	0.001	0.001	0.000	0.000	0.000	0.000
276	A	332	HOH	0	-0.056	-0.048	20.218	0.006	0.006	0.000	0.000	0.000	0.000
277	A	333	HOH	0	0.018	0.012	28.911	0.000	0.000	0.000	0.000	0.000	0.000
278	A	335	HOH	0	-0.012	-0.019	35.713	0.000	0.000	0.000	0.000	0.000	0.000
279	A	337	HOH	0	-0.036	-0.022	44.682	0.001	0.001	0.000	0.000	0.000	0.000
280	A	339	HOH	0	-0.048	-0.036	15.376	0.010	0.010	0.000	0.000	0.000	0.000
281	A	341	HOH	0	-0.053	-0.031	35.217	0.001	0.001	0.000	0.000	0.000	0.000
282	A	343	HOH	0	-0.006	0.003	30.603	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	344	HOH	0	-0.051	-0.031	21.027	0.000	0.000	0.000	0.000	0.000	0.000
284	A	348	HOH	0	0.016	0.011	46.493	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	349	HOH	0	0.026	0.042	18.621	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	350	HOH	0	0.026	0.031	22.889	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	351	HOH	0	0.012	0.004	19.457	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	354	HOH	0	-0.041	-0.026	32.301	0.000	0.000	0.000	0.000	0.000	0.000
289	A	355	HOH	0	-0.011	-0.017	22.862	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	356	HOH	0	-0.004	-0.016	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	358	HOH	0	0.011	0.010	38.119	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	359	HOH	0	-0.049	-0.026	18.194	0.003	0.003	0.000	0.000	0.000	0.000
293	A	361	HOH	0	-0.078	-0.058	47.853	0.000	0.000	0.000	0.000	0.000	0.000
294	A	375	HOH	0	-0.007	-0.014	30.097	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	377	HOH	0	0.001	-0.002	44.961	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	381	HOH	0	-0.041	-0.032	31.511	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	383	HOH	0	-0.022	-0.028	37.733	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	385	HOH	0	-0.022	-0.013	12.174	0.012	0.012	0.000	0.000	0.000	0.000
299	A	386	HOH	0	-0.021	-0.016	35.757	0.000	0.000	0.000	0.000	0.000	0.000
300	A	389	HOH	0	-0.011	-0.001	6.791	0.081	0.081	0.000	0.000	0.000	0.000
301	A	391	HOH	0	-0.027	-0.017	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	393	HOH	0	-0.033	-0.054	36.762	0.001	0.001	0.000	0.000	0.000	0.000
303	A	394	HOH	0	-0.029	-0.024	10.766	0.011	0.011	0.000	0.000	0.000	0.000
304	A	395	HOH	0	-0.055	-0.078	15.928	0.011	0.011	0.000	0.000	0.000	0.000
305	A	396	HOH	0	-0.019	-0.018	25.488	0.004	0.004	0.000	0.000	0.000	0.000
306	A	397	HOH	0	-0.037	-0.023	28.049	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	400	HOH	0	-0.047	-0.042	17.517	0.000	0.000	0.000	0.000	0.000	0.000
308	A	431	HOH	0	0.046	0.035	27.995	0.000	0.000	0.000	0.000	0.000	0.000
309	A	432	HOH	0	-0.021	-0.016	32.407	0.001	0.001	0.000	0.000	0.000	0.000
310	A	434	HOH	0	-0.006	-0.008	37.146	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	435	HOH	0	-0.029	-0.143	32.281	0.001	0.001	0.000	0.000	0.000	0.000
312	A	445	HOH	0	-0.019	-0.017	28.204	0.002	0.002	0.000	0.000	0.000	0.000
313	A	448	HOH	0	-0.059	-0.036	31.165	0.001	0.001	0.000	0.000	0.000	0.000
314	A	455	HOH	0	-0.028	0.000	19.096	0.001	0.001	0.000	0.000	0.000	0.000
315	A	457	HOH	0	-0.041	-0.034	32.902	0.001	0.001	0.000	0.000	0.000	0.000
316	A	458	HOH	0	-0.039	-0.030	46.429	0.000	0.000	0.000	0.000	0.000	0.000
317	A	462	HOH	0	-0.078	-0.087	44.849	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	464	HOH	0	-0.034	-0.023	35.730	0.002	0.002	0.000	0.000	0.000	0.000
319	A	465	HOH	0	-0.035	-0.027	29.507	0.002	0.002	0.000	0.000	0.000	0.000
320	A	468	HOH	0	0.006	0.000	35.170	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	470	HOH	0	0.034	0.031	18.520	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	471	HOH	0	-0.057	-0.048	49.338	0.000	0.000	0.000	0.000	0.000	0.000
323	A	475	HOH	0	0.033	0.034	14.153	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	482	HOH	0	-0.021	-0.025	21.738	0.005	0.005	0.000	0.000	0.000	0.000
325	A	500	HOH	0	0.050	0.072	28.162	0.000	0.000	0.000	0.000	0.000	0.000
326	A	501	HOH	0	-0.177	-0.132	28.696	0.001	0.001	0.000	0.000	0.000	0.000
327	B	241	HOH	0	0.033	0.022	32.864	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	479	HOH	0	-0.059	-0.042	34.338	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE)