FMO DATABASE

FMODB ID: XQV9Y

Calculation Name: 2ERF-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ERF

Chain ID: A

ChEMBL ID:

UniProt ID: P07996

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

Apendix: None

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	353
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2957650.272251
FMO2-HF: Nuclear repulsion	2867060.040223
FMO2-HF: Total energy	-90590.232028
FMO2-MP2: Total energy	-90853.220728

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-11.18	-5.039	8.522	-7.854	-6.812	-0.067

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.015

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	9	ASP	-1	-0.855	-0.920	3.797	-2.523	-1.532	-0.011	-0.568	-0.413	0.001
4	A	10	ASN	0	-0.072	-0.044	5.927	0.047	0.047	0.000	0.000	0.000	0.000
5	A	11	SER	0	0.035	0.008	2.624	-2.094	-0.683	1.225	-1.379	-1.258	-0.008
6	A	12	VAL	0	0.015	0.011	4.479	-0.070	0.088	-0.001	-0.014	-0.143	0.000
7	A	13	PHE	0	0.011	0.011	7.015	0.191	0.191	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.690	-0.815	10.718	-0.270	-0.270	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.043	0.008	13.362	0.035	0.035	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.015	-0.009	16.420	0.028	0.028	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.878	-0.916	14.958	-0.394	-0.394	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.014	0.009	13.480	0.028	0.028	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.020	0.003	17.740	0.031	0.031	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.010	0.019	20.766	0.022	0.022	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.024	0.013	22.665	0.019	0.019	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.001	-0.003	22.823	0.017	0.017	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.890	0.940	21.227	0.218	0.218	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.967	1.003	26.696	0.124	0.124	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.011	-0.009	28.931	0.000	0.000	0.000	0.000	0.000	0.000
20	A	26	SER	0	0.002	0.029	31.049	0.009	0.009	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.107	0.067	30.058	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.803	0.908	26.984	0.124	0.124	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.968	1.011	30.188	0.068	0.068	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.025	-0.007	25.547	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.132	-0.071	27.287	0.011	0.011	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.980	0.978	26.514	0.062	0.062	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.034	0.006	23.781	0.004	0.004	0.000	0.000	0.000	0.000
28	A	34	PRO	0	-0.020	-0.005	21.106	0.001	0.001	0.000	0.000	0.000	0.000
29	A	35	ASP	-1	-0.696	-0.804	17.331	-0.165	-0.165	0.000	0.000	0.000	0.000
30	A	36	PRO	0	-0.042	-0.018	20.586	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.097	-0.068	18.508	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	38	SER	0	0.032	0.020	18.037	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	39	PRO	0	-0.034	-0.013	19.977	0.022	0.022	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.044	0.030	21.463	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.033	-0.026	20.973	0.009	0.009	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.816	0.889	25.687	0.068	0.068	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.002	-0.005	25.357	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.820	-0.850	29.385	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.795	-0.899	31.897	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.035	0.001	27.937	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.009	0.012	28.799	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.023	-0.003	30.742	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.019	0.021	24.699	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.010	0.011	24.728	0.004	0.004	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.043	0.030	23.469	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	52	VAL	0	0.015	0.013	16.850	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	53	PRO	0	0.015	0.029	19.112	0.021	0.021	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.691	-0.826	19.166	-0.180	-0.180	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.794	-0.871	18.368	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.918	0.962	14.985	0.414	0.414	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.006	-0.005	14.310	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.039	0.018	15.259	0.016	0.016	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.806	-0.890	11.355	-0.450	-0.450	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.041	0.005	10.544	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.049	-0.021	11.417	0.043	0.043	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.753	-0.882	12.173	-0.167	-0.167	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.045	0.036	7.245	0.065	0.065	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.006	0.009	8.921	0.133	0.133	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.764	0.875	11.089	0.194	0.194	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.057	-0.027	8.308	0.040	0.040	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.807	-0.899	6.278	0.570	0.570	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.892	0.954	9.362	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.047	0.016	11.607	0.018	0.018	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.017	-0.004	9.306	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.018	0.035	7.795	0.080	0.080	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.061	-0.028	9.902	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.003	0.013	9.688	0.056	0.056	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.015	-0.002	13.506	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.045	0.069	16.998	0.020	0.020	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.056	-0.036	19.868	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.920	0.988	23.247	0.055	0.055	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.024	0.032	26.893	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.044	-0.023	28.788	0.007	0.007	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.969	0.992	32.253	0.019	0.019	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.929	0.962	33.975	0.010	0.010	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.057	-0.025	31.934	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.817	0.901	30.485	0.033	0.033	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.028	0.013	28.259	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.019	-0.009	24.573	0.003	0.003	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.014	-0.010	20.246	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.015	0.007	16.952	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.015	0.002	21.521	0.016	0.016	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.042	0.000	18.251	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.801	-0.843	22.461	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.945	0.963	25.774	0.053	0.053	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.839	0.917	24.913	0.135	0.135	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.768	-0.823	29.111	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	94	HIS	0	-0.071	-0.042	31.345	0.005	0.005	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.066	-0.059	32.204	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.018	0.008	30.827	0.005	0.005	0.000	0.000	0.000	0.000
91	A	97	GLN	0	-0.041	-0.034	25.808	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.014	-0.002	22.387	0.008	0.008	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.055	0.016	17.834	0.004	0.004	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.014	-0.003	22.365	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.055	0.049	18.536	0.011	0.011	0.000	0.000	0.000	0.000
96	A	102	VAL	0	-0.038	-0.022	22.002	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	103	SER	0	0.038	0.014	24.344	0.011	0.011	0.000	0.000	0.000	0.000
98	A	104	ASN	0	0.038	0.002	25.819	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.050	0.016	29.238	0.006	0.006	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.857	0.933	31.394	0.030	0.030	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.048	0.046	31.648	0.003	0.003	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.029	0.010	30.686	0.004	0.004	0.000	0.000	0.000	0.000
103	A	109	THR	0	0.029	0.008	27.735	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.017	-0.008	20.083	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.729	-0.832	24.677	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.017	0.011	20.044	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	113	SER	0	0.019	0.024	23.327	0.010	0.010	0.000	0.000	0.000	0.000
108	A	114	LEU	0	0.042	0.021	20.264	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.041	-0.005	24.325	0.008	0.008	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.076	0.040	24.214	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.037	-0.004	26.918	0.000	0.000	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.012	0.005	29.906	0.003	0.003	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.943	0.978	30.613	0.006	0.006	0.000	0.000	0.000	0.000
114	A	120	GLN	0	0.034	0.022	29.171	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	HIS	1	0.831	0.920	26.676	0.006	0.006	0.000	0.000	0.000	0.000
116	A	122	VAL	0	0.012	-0.004	26.825	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.026	0.027	24.402	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.017	-0.015	25.973	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.002	0.010	21.775	0.006	0.006	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.814	-0.921	25.200	0.003	0.003	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.886	-0.945	27.060	0.037	0.037	0.000	0.000	0.000	0.000
122	A	128	ALA	0	-0.014	-0.001	24.596	0.003	0.003	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.076	-0.030	26.472	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.044	0.028	22.937	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	ALA	0	-0.014	0.017	26.648	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.041	0.016	28.875	0.004	0.004	0.000	0.000	0.000	0.000
127	A	133	GLY	0	-0.029	-0.009	30.746	0.003	0.003	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.083	-0.052	29.576	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	135	TRP	0	-0.034	-0.043	22.821	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.929	0.995	23.409	0.014	0.014	0.000	0.000	0.000	0.000
131	A	137	SER	0	0.012	0.020	17.701	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	138	ILE	0	-0.043	-0.028	17.529	0.022	0.022	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.056	0.027	12.307	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.038	-0.020	14.332	0.032	0.032	0.000	0.000	0.000	0.000
135	A	141	PHE	0	0.030	0.009	9.790	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	142	VAL	0	0.000	-0.011	13.082	0.011	0.011	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.017	0.003	11.301	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.840	-0.922	14.777	0.117	0.117	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.822	-0.873	17.345	0.065	0.065	0.000	0.000	0.000	0.000
140	A	146	ARG	1	0.904	0.953	16.117	-0.203	-0.203	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.004	-0.007	17.592	0.002	0.002	0.000	0.000	0.000	0.000
142	A	148	GLN	0	0.025	0.025	16.408	0.026	0.026	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.022	-0.009	16.710	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	150	TYR	0	0.045	0.048	15.324	0.024	0.024	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.039	-0.032	18.503	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.833	-0.922	20.398	0.000	0.000	0.000	0.000	0.000	0.000
147	A	214	CYS	0	-0.130	-0.067	14.363	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.860	-0.910	20.823	0.044	0.044	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.845	0.955	22.321	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	156	MET	0	0.018	0.006	19.349	0.007	0.007	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.869	-0.904	21.577	0.047	0.047	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.007	-0.030	20.725	0.004	0.004	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.005	0.010	21.989	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.800	-0.875	22.214	0.075	0.075	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.067	-0.020	19.582	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.810	-0.917	23.928	0.025	0.025	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.072	-0.030	22.990	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.008	0.015	19.487	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	ILE	0	0.045	0.031	15.189	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	166	GLN	0	-0.017	-0.036	15.408	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.066	-0.036	17.084	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.023	0.001	19.777	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	169	PHE	0	0.000	0.009	15.528	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.021	-0.002	17.121	0.000	0.000	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.970	0.948	18.162	0.061	0.061	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.778	-0.858	19.221	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.030	0.004	18.870	0.003	0.003	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.031	0.016	19.104	0.005	0.005	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.026	-0.013	21.121	0.006	0.006	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.036	-0.009	24.265	0.010	0.010	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.003	0.004	22.876	0.010	0.010	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.844	0.910	22.218	0.111	0.111	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.018	0.009	16.715	0.015	0.015	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.743	0.854	20.785	0.116	0.116	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.049	0.019	19.175	0.003	0.003	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.036	-0.023	22.575	0.010	0.010	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.861	0.928	25.110	0.100	0.100	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.006	-0.007	26.398	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.012	0.014	28.566	0.004	0.004	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.026	0.008	31.302	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.041	-0.048	34.914	0.001	0.001	0.000	0.000	0.000	0.000
182	A	188	ASP	-1	-0.745	-0.848	30.286	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.058	0.029	29.256	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.007	-0.002	25.659	0.007	0.007	0.000	0.000	0.000	0.000
185	A	191	GLN	0	-0.041	-0.010	28.374	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.006	-0.007	29.192	0.006	0.006	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.070	-0.032	25.392	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	194	LEU	0	0.025	0.017	21.570	0.005	0.005	0.000	0.000	0.000	0.000
189	A	195	GLN	0	0.013	-0.011	19.370	0.013	0.013	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.012	0.015	15.343	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.032	0.031	15.340	0.002	0.002	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.843	0.890	10.700	0.363	0.363	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.023	0.016	9.907	0.081	0.081	0.000	0.000	0.000	0.000
194	A	200	VAL	0	-0.028	-0.020	4.547	-0.178	-0.155	-0.001	-0.003	-0.019	0.000
195	A	201	PHE	0	-0.013	-0.002	3.962	0.218	0.378	0.000	-0.073	-0.088	0.000
196	A	202	GLY	0	0.020	0.005	2.316	-6.274	-4.468	3.432	-3.009	-2.229	-0.029
197	A	203	THR	0	-0.004	-0.003	3.370	1.773	1.904	0.056	0.302	-0.489	-0.002
198	A	204	THR	0	0.058	0.034	4.868	-0.400	-0.406	-0.001	-0.005	0.013	0.000
199	A	205	PRO	0	0.028	0.003	8.656	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.886	-0.910	11.429	0.450	0.450	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.818	-0.908	8.281	1.094	1.094	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.014	0.003	7.731	-0.101	-0.101	0.000	0.000	0.000	0.000
203	A	209	LEU	0	0.012	-0.004	10.722	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.907	0.959	13.707	-0.315	-0.315	0.000	0.000	0.000	0.000
205	A	211	ASN	0	-0.042	-0.014	9.558	0.006	0.006	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.859	0.920	13.715	-0.158	-0.158	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.008	0.010	13.431	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	215	SER	-1	-0.863	-0.943	16.526	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	216	HOH	0	-0.009	-0.016	30.151	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	HOH	0	-0.012	-0.014	20.556	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	HOH	0	0.024	0.008	27.410	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	HOH	0	-0.012	-0.019	24.256	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	220	HOH	0	0.003	-0.002	25.851	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	221	HOH	0	-0.023	-0.026	16.152	0.020	0.020	0.000	0.000	0.000	0.000
215	A	222	HOH	0	-0.010	-0.014	26.035	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	HOH	0	0.020	0.009	31.896	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	224	HOH	0	0.018	0.006	31.605	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	HOH	0	-0.052	-0.058	25.750	0.002	0.002	0.000	0.000	0.000	0.000
219	A	226	HOH	0	0.014	0.008	27.071	0.003	0.003	0.000	0.000	0.000	0.000
220	A	227	HOH	0	-0.010	-0.003	24.547	0.003	0.003	0.000	0.000	0.000	0.000
221	A	228	HOH	0	0.031	0.015	27.032	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	HOH	0	0.037	0.022	31.483	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	HOH	0	-0.002	-0.008	26.067	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	231	HOH	0	0.003	-0.002	31.013	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	HOH	0	-0.001	-0.017	21.664	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	233	HOH	0	0.024	0.018	14.862	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	234	HOH	0	-0.006	-0.010	27.615	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	HOH	0	-0.015	-0.017	18.791	0.001	0.001	0.000	0.000	0.000	0.000
229	A	236	HOH	0	-0.004	0.006	15.465	0.013	0.013	0.000	0.000	0.000	0.000
230	A	237	HOH	0	-0.022	-0.021	27.631	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	238	HOH	0	-0.042	-0.030	24.965	0.003	0.003	0.000	0.000	0.000	0.000
232	A	239	HOH	0	-0.025	-0.034	18.802	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	240	HOH	0	-0.039	-0.028	6.348	-0.119	-0.119	0.000	0.000	0.000	0.000
234	A	241	HOH	0	-0.053	-0.038	22.990	0.005	0.005	0.000	0.000	0.000	0.000
235	A	242	HOH	0	0.010	0.005	23.817	0.005	0.005	0.000	0.000	0.000	0.000
236	A	243	HOH	0	-0.002	-0.012	31.771	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	HOH	0	0.023	0.012	20.777	0.007	0.007	0.000	0.000	0.000	0.000
238	A	245	HOH	0	-0.005	-0.003	25.834	0.002	0.002	0.000	0.000	0.000	0.000
239	A	247	HOH	0	-0.033	-0.028	22.845	0.006	0.006	0.000	0.000	0.000	0.000
240	A	248	HOH	0	0.035	0.020	30.924	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	249	HOH	0	-0.006	-0.007	15.480	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	251	HOH	0	0.005	-0.012	34.179	0.001	0.001	0.000	0.000	0.000	0.000
243	A	252	HOH	0	-0.043	-0.031	28.869	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	253	HOH	0	0.029	0.009	28.986	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	254	HOH	0	0.024	0.015	31.329	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	255	HOH	0	-0.025	-0.011	32.956	0.000	0.000	0.000	0.000	0.000	0.000
247	A	257	HOH	0	-0.019	-0.011	17.237	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	258	HOH	0	-0.043	-0.026	17.429	0.017	0.017	0.000	0.000	0.000	0.000
249	A	259	HOH	0	-0.021	-0.016	15.737	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	260	HOH	0	-0.055	-0.044	28.442	0.000	0.000	0.000	0.000	0.000	0.000
251	A	261	HOH	0	0.044	0.032	33.814	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	262	HOH	0	0.008	0.000	16.151	0.005	0.005	0.000	0.000	0.000	0.000
253	A	263	HOH	0	-0.033	-0.018	33.699	0.000	0.000	0.000	0.000	0.000	0.000
254	A	264	HOH	0	-0.013	-0.002	31.209	0.001	0.001	0.000	0.000	0.000	0.000
255	A	266	HOH	0	-0.029	-0.052	30.767	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	267	HOH	0	0.005	-0.002	20.150	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	268	HOH	0	0.031	0.019	23.914	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	269	HOH	0	-0.010	-0.010	20.610	0.009	0.009	0.000	0.000	0.000	0.000
259	A	270	HOH	0	-0.007	-0.020	29.339	0.000	0.000	0.000	0.000	0.000	0.000
260	A	271	HOH	0	-0.071	-0.063	34.413	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	HOH	0	-0.009	-0.007	27.129	0.001	0.001	0.000	0.000	0.000	0.000
262	A	273	HOH	0	0.010	-0.001	21.419	0.007	0.007	0.000	0.000	0.000	0.000
263	A	274	HOH	0	-0.006	-0.017	24.809	0.002	0.002	0.000	0.000	0.000	0.000
264	A	275	HOH	0	-0.046	-0.026	28.627	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	276	HOH	0	-0.020	-0.035	26.763	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	277	HOH	0	-0.041	-0.033	8.723	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	279	HOH	0	0.019	0.010	28.877	0.001	0.001	0.000	0.000	0.000	0.000
268	A	280	HOH	0	0.028	0.014	25.193	0.003	0.003	0.000	0.000	0.000	0.000
269	A	281	HOH	0	0.046	0.018	13.062	0.006	0.006	0.000	0.000	0.000	0.000
270	A	282	HOH	0	-0.041	-0.033	19.625	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	284	HOH	0	-0.052	-0.040	31.527	0.001	0.001	0.000	0.000	0.000	0.000
272	A	285	HOH	0	0.033	0.018	33.831	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	286	HOH	0	-0.046	-0.028	23.614	0.003	0.003	0.000	0.000	0.000	0.000
274	A	289	HOH	0	-0.104	-0.057	11.747	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	290	HOH	0	0.000	-0.003	28.293	0.000	0.000	0.000	0.000	0.000	0.000
276	A	291	HOH	0	-0.011	-0.001	30.956	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	292	HOH	0	0.022	0.037	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	294	HOH	0	-0.024	-0.015	12.325	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	296	HOH	0	0.007	0.007	27.260	0.000	0.000	0.000	0.000	0.000	0.000
280	A	297	HOH	0	-0.033	-0.061	15.317	0.015	0.015	0.000	0.000	0.000	0.000
281	A	298	HOH	0	-0.052	-0.029	26.268	0.000	0.000	0.000	0.000	0.000	0.000
282	A	299	HOH	0	0.025	0.019	38.127	0.000	0.000	0.000	0.000	0.000	0.000
283	A	300	HOH	0	-0.035	-0.025	36.852	0.000	0.000	0.000	0.000	0.000	0.000
284	A	301	HOH	0	-0.038	-0.023	33.404	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	302	HOH	0	-0.039	-0.023	37.227	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	303	HOH	0	0.018	0.027	28.524	0.002	0.002	0.000	0.000	0.000	0.000
287	A	305	HOH	0	0.014	-0.008	29.210	0.002	0.002	0.000	0.000	0.000	0.000
288	A	306	HOH	0	0.006	-0.003	29.835	0.002	0.002	0.000	0.000	0.000	0.000
289	A	307	HOH	0	0.017	0.004	31.671	0.001	0.001	0.000	0.000	0.000	0.000
290	A	308	HOH	0	-0.049	-0.042	20.487	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	310	HOH	0	-0.058	-0.037	30.978	0.000	0.000	0.000	0.000	0.000	0.000
292	A	311	HOH	0	0.028	0.054	33.812	0.002	0.002	0.000	0.000	0.000	0.000
293	A	312	HOH	0	-0.024	-0.025	29.389	0.000	0.000	0.000	0.000	0.000	0.000
294	A	313	HOH	0	-0.015	-0.005	33.766	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	315	HOH	0	-0.052	-0.029	9.393	0.064	0.064	0.000	0.000	0.000	0.000
296	A	320	HOH	0	-0.010	-0.012	25.204	0.005	0.005	0.000	0.000	0.000	0.000
297	A	322	HOH	0	-0.016	-0.011	14.918	0.007	0.007	0.000	0.000	0.000	0.000
298	A	323	HOH	0	-0.005	0.017	30.124	0.001	0.001	0.000	0.000	0.000	0.000
299	A	324	HOH	0	0.036	0.020	32.356	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	325	HOH	0	0.015	0.018	23.144	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	326	HOH	0	-0.041	-0.033	35.559	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	328	HOH	0	0.010	-0.019	31.420	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	329	HOH	0	0.020	0.012	35.549	0.000	0.000	0.000	0.000	0.000	0.000
304	A	330	HOH	0	-0.044	-0.051	9.969	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	332	HOH	0	0.009	0.004	33.522	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	334	HOH	0	-0.038	-0.037	33.687	0.000	0.000	0.000	0.000	0.000	0.000
307	A	335	HOH	0	0.047	0.053	6.803	0.143	0.143	0.000	0.000	0.000	0.000
308	A	336	HOH	0	-0.064	-0.048	25.995	0.003	0.003	0.000	0.000	0.000	0.000
309	A	337	HOH	0	0.049	0.033	28.740	0.000	0.000	0.000	0.000	0.000	0.000
310	A	341	HOH	0	-0.013	-0.016	23.731	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	344	HOH	0	-0.052	-0.046	16.743	0.018	0.018	0.000	0.000	0.000	0.000
312	A	345	HOH	0	-0.047	-0.041	16.896	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	348	HOH	0	-0.053	-0.027	16.803	0.008	0.008	0.000	0.000	0.000	0.000
314	A	349	HOH	0	0.041	0.030	30.373	0.000	0.000	0.000	0.000	0.000	0.000
315	A	351	HOH	0	-0.059	-0.030	29.338	0.000	0.000	0.000	0.000	0.000	0.000
316	A	353	HOH	0	-0.040	-0.026	19.348	0.002	0.002	0.000	0.000	0.000	0.000
317	A	354	HOH	0	-0.033	-0.017	12.374	0.002	0.002	0.000	0.000	0.000	0.000
318	A	355	HOH	0	0.003	-0.004	2.178	-1.031	-0.882	3.566	-2.176	-1.539	-0.022
319	A	356	HOH	0	-0.067	-0.050	26.313	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	359	HOH	0	-0.022	-0.013	5.710	-0.056	-0.056	0.000	0.000	0.000	0.000
321	A	360	HOH	0	-0.028	-0.031	24.398	0.006	0.006	0.000	0.000	0.000	0.000
322	A	362	HOH	0	-0.031	-0.036	23.506	0.006	0.006	0.000	0.000	0.000	0.000
323	A	365	HOH	0	0.046	0.032	32.324	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	366	HOH	0	-0.052	-0.040	24.700	0.002	0.002	0.000	0.000	0.000	0.000
325	A	372	HOH	0	-0.062	-0.037	17.404	0.013	0.013	0.000	0.000	0.000	0.000
326	A	374	HOH	0	0.030	0.013	39.725	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	375	HOH	0	-0.092	-0.099	34.009	0.001	0.001	0.000	0.000	0.000	0.000
328	A	376	HOH	0	-0.031	-0.031	29.201	0.000	0.000	0.000	0.000	0.000	0.000
329	A	380	HOH	0	0.028	0.021	35.363	0.000	0.000	0.000	0.000	0.000	0.000
330	A	381	HOH	0	-0.030	-0.025	28.415	0.002	0.002	0.000	0.000	0.000	0.000
331	A	382	HOH	0	-0.035	-0.033	28.973	0.001	0.001	0.000	0.000	0.000	0.000
332	A	383	HOH	0	0.022	0.007	13.713	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	384	HOH	0	-0.019	-0.045	32.945	0.000	0.000	0.000	0.000	0.000	0.000
334	A	385	HOH	0	-0.018	-0.008	15.145	0.007	0.007	0.000	0.000	0.000	0.000
335	A	387	HOH	0	-0.032	-0.020	2.863	-2.680	-1.362	0.257	-0.929	-0.647	-0.007
336	A	388	HOH	0	0.046	0.035	18.910	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	392	HOH	0	-0.045	-0.038	30.569	0.001	0.001	0.000	0.000	0.000	0.000
338	A	393	HOH	0	0.010	0.027	15.796	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	396	HOH	0	-0.004	-0.006	22.289	0.002	0.002	0.000	0.000	0.000	0.000
340	A	399	HOH	0	-0.013	-0.014	9.714	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	401	HOH	0	0.012	0.016	30.256	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	407	HOH	0	-0.016	-0.025	29.424	0.002	0.002	0.000	0.000	0.000	0.000
343	A	410	HOH	0	-0.001	-0.001	28.290	0.001	0.001	0.000	0.000	0.000	0.000
344	A	412	HOH	0	-0.005	-0.001	32.729	0.001	0.001	0.000	0.000	0.000	0.000
345	A	414	HOH	0	0.028	0.054	32.169	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	415	HOH	0	0.017	0.005	31.086	0.002	0.002	0.000	0.000	0.000	0.000
347	A	418	HOH	0	-0.057	-0.056	35.568	0.001	0.001	0.000	0.000	0.000	0.000
348	A	422	HOH	0	-0.042	-0.033	35.611	0.000	0.000	0.000	0.000	0.000	0.000
349	A	423	HOH	0	-0.057	-0.054	14.063	0.018	0.018	0.000	0.000	0.000	0.000
350	A	426	HOH	0	-0.049	-0.044	24.119	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	428	HOH	0	-0.060	-0.088	27.709	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	429	HOH	0	0.018	0.009	34.529	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	432	HOH	0	0.024	0.016	31.548	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)