FMO DATABASE

FMODB ID: P768K

Calculation Name: 2ODI-B-Xray26

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 2ODI

Chain ID: B

ChEMBL ID:

UniProt ID: Q8RNV8

Base Structure: X-ray

Registration Date: 2018-07-26

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	242
LigandCharge	CA+=2,CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3060049.728947
FMO2-HF: Nuclear repulsion	2963606.817098
FMO2-HF: Total energy	-96442.911849
FMO2-MP2: Total energy	-96722.730156

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-26.191	-15.466	7.324	-6.753	-11.3	-0.031

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.009

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	B	3	ILE	0	-0.017	0.000	3.070	-2.891	-0.743	0.084	-0.851	-1.382	0.002
4	B	4	TRP	0	-0.050	-0.029	5.392	0.760	0.876	-0.001	-0.005	-0.110	0.000
5	B	5	SER	0	0.075	0.044	8.377	0.021	0.021	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.918	0.933	11.705	0.262	0.262	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.874	-0.953	13.918	-0.365	-0.365	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.901	-0.943	11.113	-0.580	-0.580	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.014	-0.008	10.547	0.023	0.023	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.003	-0.004	13.208	0.049	0.049	0.000	0.000	0.000	0.000
11	B	11	ASN	0	0.011	-0.001	16.424	0.043	0.043	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.881	0.953	12.379	0.270	0.270	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.018	-0.014	14.871	0.035	0.035	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.015	0.003	17.284	0.041	0.041	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.889	-0.933	16.894	-0.141	-0.141	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.044	-0.029	14.269	0.027	0.027	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.887	0.953	18.867	0.180	0.180	0.000	0.000	0.000	0.000
18	B	18	ASN	0	-0.028	-0.021	22.069	0.018	0.018	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.856	0.929	17.333	0.139	0.139	0.000	0.000	0.000	0.000
20	B	20	GLY	0	-0.023	0.008	23.223	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	TYR	0	-0.032	-0.041	23.767	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.013	0.009	18.820	0.008	0.008	0.000	0.000	0.000	0.000
23	B	23	SER	0	0.042	0.007	22.941	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	VAL	0	-0.011	-0.003	21.097	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	25	PRO	0	-0.008	0.003	19.675	0.008	0.008	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.041	0.000	22.893	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.912	-0.951	21.130	0.004	0.004	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.015	0.001	15.848	0.001	0.001	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.047	-0.013	20.555	-0.011	-0.011	0.000	0.000	0.000	0.000
30	B	30	ARG	1	0.915	0.952	15.756	0.073	0.073	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.052	-0.012	23.660	0.000	0.000	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.813	-0.905	18.858	-0.085	-0.085	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.851	-0.924	21.261	-0.081	-0.081	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.010	-0.001	17.342	-0.015	-0.015	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.022	0.013	16.428	-0.030	-0.030	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.020	-0.005	17.424	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	37	GLY	0	-0.003	-0.009	14.073	-0.023	-0.023	0.000	0.000	0.000	0.000
38	B	38	GLN	0	0.050	0.029	12.710	-0.051	-0.051	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.032	-0.019	13.631	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.021	-0.013	12.641	0.011	0.011	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.826	-0.918	8.642	-0.576	-0.576	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.989	0.997	9.968	0.055	0.055	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.019	-0.004	12.034	0.073	0.073	0.000	0.000	0.000	0.000
44	B	44	PHE	0	-0.014	-0.013	8.639	0.055	0.055	0.000	0.000	0.000	0.000
45	B	45	GLY	0	-0.042	-0.008	7.833	-0.098	-0.098	0.000	0.000	0.000	0.000
46	B	46	VAL	0	0.005	0.004	4.836	0.452	0.452	0.000	0.000	0.000	0.000
47	B	47	GLN	0	-0.052	-0.033	5.039	-0.042	-0.042	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.944	-0.964	2.625	-8.210	-4.794	1.027	-1.984	-2.459	-0.021
49	B	49	ASN	0	-0.061	-0.019	4.140	-0.936	-0.751	0.000	-0.047	-0.138	0.000
50	B	50	ASN	0	0.073	0.044	2.676	-2.118	-1.867	3.314	-1.240	-2.326	0.008
51	B	51	ILE	0	-0.046	-0.049	4.555	-1.288	-1.157	0.001	-0.082	-0.049	0.001
52	B	52	THR	0	-0.038	-0.017	5.768	-0.579	-0.579	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.017	0.004	2.566	-1.633	-0.588	0.721	-0.362	-1.404	0.002
54	B	54	GLY	0	0.043	0.011	3.151	-1.615	-0.583	0.108	-0.622	-0.518	-0.006
55	B	55	ASP	-1	-0.801	-0.909	2.522	-5.274	-4.296	1.880	-1.089	-1.770	-0.014
56	B	56	LEU	0	-0.047	-0.023	3.331	-1.793	-0.988	0.144	-0.309	-0.641	-0.003
57	B	57	GLY	0	0.005	0.000	3.182	-0.188	0.290	0.045	-0.165	-0.358	0.000
58	B	58	GLU	-1	-0.906	-0.949	3.935	0.114	0.254	0.001	0.003	-0.145	0.000
59	B	59	PHE	0	0.004	-0.019	6.746	0.258	0.258	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.805	-0.904	6.216	-1.566	-1.566	0.000	0.000	0.000	0.000
61	B	61	LEU	0	-0.045	-0.009	7.598	0.253	0.253	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.836	0.928	9.583	0.524	0.524	0.000	0.000	0.000	0.000
63	B	63	GLY	0	0.064	0.034	12.576	0.018	0.018	0.000	0.000	0.000	0.000
64	B	64	MET	0	-0.058	-0.027	15.494	0.030	0.030	0.000	0.000	0.000	0.000
65	B	65	ARG	1	0.792	0.882	19.053	0.119	0.119	0.000	0.000	0.000	0.000
66	B	66	ASN	0	-0.048	-0.059	22.410	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.898	0.955	24.870	0.104	0.104	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.996	0.983	27.388	0.060	0.060	0.000	0.000	0.000	0.000
69	B	69	ALA	0	0.018	0.014	29.916	0.000	0.000	0.000	0.000	0.000	0.000
70	B	70	LYS	1	0.827	0.939	23.613	0.124	0.124	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.023	0.016	22.748	0.006	0.006	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.011	-0.020	21.858	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	73	LEU	0	0.029	0.022	15.521	0.001	0.001	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.013	-0.015	14.872	0.022	0.022	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.001	0.004	13.720	-0.045	-0.045	0.000	0.000	0.000	0.000
76	B	76	PHE	0	0.007	0.001	11.156	-0.045	-0.045	0.000	0.000	0.000	0.000
77	B	77	HIS	0	0.032	0.018	12.963	0.009	0.009	0.000	0.000	0.000	0.000
78	B	78	LYS	1	0.957	0.982	14.110	-0.189	-0.189	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.968	0.991	16.626	-0.171	-0.171	0.000	0.000	0.000	0.000
80	B	80	PRO	0	0.014	0.009	19.768	0.012	0.012	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.037	-0.032	20.727	0.013	0.013	0.000	0.000	0.000	0.000
82	B	82	ALA	0	0.019	0.017	23.186	0.001	0.001	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.040	0.026	27.000	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	84	GLN	0	-0.033	-0.021	29.306	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.035	0.017	26.502	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.069	0.016	22.780	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	87	ILE	0	0.018	0.014	26.162	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.026	0.022	28.555	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.039	0.024	27.328	-0.005	-0.005	0.000	0.000	0.000	0.000
90	B	90	PHE	0	-0.008	-0.012	28.880	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.044	-0.046	30.819	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	92	ARG	1	0.836	0.920	33.917	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	93	PHE	0	0.028	0.008	32.652	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.031	-0.006	33.182	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	TYR	0	-0.013	-0.007	31.921	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	96	VAL	0	0.005	-0.007	35.500	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.951	0.974	35.086	0.014	0.014	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.096	0.049	36.130	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.028	-0.014	32.771	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.016	-0.029	31.682	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.875	0.947	24.771	0.041	0.041	0.000	0.000	0.000	0.000
102	B	102	ASN	0	-0.028	-0.011	32.678	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	103	PRO	0	0.039	0.017	35.253	0.002	0.002	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.822	-0.909	37.494	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.070	-0.018	33.784	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	MET	0	0.028	0.016	36.441	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.885	0.934	29.529	0.006	0.006	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.926	0.996	33.538	-0.017	-0.017	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.815	0.889	30.807	0.013	0.013	0.000	0.000	0.000	0.000
110	B	110	LEU	0	0.029	0.014	28.937	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	PHE	0	-0.023	0.003	25.117	0.001	0.001	0.000	0.000	0.000	0.000
112	B	112	THR	0	-0.025	-0.008	27.360	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	113	THR	0	0.020	0.000	25.867	0.000	0.000	0.000	0.000	0.000	0.000
114	B	114	ILE	0	-0.046	-0.013	26.410	0.001	0.001	0.000	0.000	0.000	0.000
115	B	115	LYS	1	0.978	0.973	26.384	0.033	0.033	0.000	0.000	0.000	0.000
116	B	116	GLY	0	0.093	0.066	28.168	0.004	0.004	0.000	0.000	0.000	0.000
117	B	117	GLY	0	0.019	0.008	29.962	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	118	ARG	1	0.903	0.947	32.997	0.020	0.020	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.060	0.057	33.309	0.001	0.001	0.000	0.000	0.000	0.000
120	B	120	ASN	0	-0.059	-0.041	30.752	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ASN	0	0.025	-0.006	34.406	0.001	0.001	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.037	-0.014	32.432	0.001	0.001	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.042	0.023	35.973	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.036	-0.009	30.417	0.002	0.002	0.000	0.000	0.000	0.000
125	B	125	THR	0	-0.004	-0.021	31.127	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.011	-0.011	24.908	0.004	0.004	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.011	-0.005	29.049	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	128	ALA	0	-0.012	0.004	25.798	0.006	0.006	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.963	1.002	27.517	-0.028	-0.028	0.000	0.000	0.000	0.000
130	B	130	HIS	1	0.909	0.936	25.628	-0.036	-0.036	0.000	0.000	0.000	0.000
131	B	131	ALA	0	0.051	0.033	20.109	0.000	0.000	0.000	0.000	0.000	0.000
132	B	132	SER	0	0.036	0.020	21.186	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	GLU	-1	-0.928	-0.977	22.418	0.044	0.044	0.000	0.000	0.000	0.000
134	B	134	ILE	0	0.023	0.010	21.237	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	135	ASN	0	0.057	0.031	25.163	0.012	0.012	0.000	0.000	0.000	0.000
136	B	136	LEU	0	-0.028	-0.009	27.387	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	137	TYR	0	0.010	0.002	29.114	0.005	0.005	0.000	0.000	0.000	0.000
138	B	138	TYR	0	-0.011	-0.008	32.888	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	139	GLN	0	-0.021	-0.021	35.403	0.002	0.002	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.868	-0.926	36.975	0.005	0.005	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.862	-0.916	36.643	0.021	0.021	0.000	0.000	0.000	0.000
142	B	142	TYR	0	-0.066	-0.062	29.089	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.045	-0.012	30.954	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.006	-0.017	26.827	0.002	0.002	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.008	0.035	24.854	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	146	TRP	0	-0.045	-0.042	19.736	0.008	0.008	0.000	0.000	0.000	0.000
147	B	147	ASP	-1	-0.891	-0.929	19.113	0.123	0.123	0.000	0.000	0.000	0.000
148	B	148	LEU	0	-0.074	-0.048	17.136	0.015	0.015	0.000	0.000	0.000	0.000
149	B	149	ASN	0	0.082	0.030	11.858	-0.052	-0.052	0.000	0.000	0.000	0.000
150	B	150	LEU	0	-0.011	-0.027	13.374	0.008	0.008	0.000	0.000	0.000	0.000
151	B	151	SER	0	0.011	0.021	10.854	-0.015	-0.015	0.000	0.000	0.000	0.000
152	B	152	LYS	1	0.918	0.980	5.418	0.262	0.262	0.000	0.000	0.000	0.000
153	B	153	ILE	0	-0.046	-0.025	8.079	-0.208	-0.208	0.000	0.000	0.000	0.000
154	B	154	GLU	-1	-0.899	-0.933	10.806	-0.050	-0.050	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.880	0.948	10.841	0.362	0.362	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.037	-0.007	10.199	-0.120	-0.120	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.051	0.021	11.293	0.082	0.082	0.000	0.000	0.000	0.000
158	B	158	LEU	0	-0.045	-0.015	12.759	-0.027	-0.027	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.015	-0.002	14.480	0.040	0.040	0.000	0.000	0.000	0.000
160	B	160	PHE	0	-0.050	-0.045	17.156	0.017	0.017	0.000	0.000	0.000	0.000
161	B	161	ALA	0	0.013	-0.001	20.205	0.001	0.001	0.000	0.000	0.000	0.000
162	B	162	GLU	-1	-0.862	-0.906	21.976	-0.107	-0.107	0.000	0.000	0.000	0.000
163	B	163	THR	0	-0.007	-0.014	24.273	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	164	ILE	0	0.002	0.013	26.642	0.006	0.006	0.000	0.000	0.000	0.000
165	B	165	GLY	0	0.063	0.033	28.522	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	166	ARG	1	0.953	0.978	29.839	0.035	0.035	0.000	0.000	0.000	0.000
167	B	167	ALA	0	-0.001	-0.002	27.138	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	168	ASN	0	-0.079	-0.049	24.468	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	SER	0	-0.064	-0.034	26.262	0.008	0.008	0.000	0.000	0.000	0.000
170	B	170	PRO	0	0.011	-0.005	26.822	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.845	-0.928	27.135	-0.043	-0.043	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.830	-0.892	24.680	-0.096	-0.096	0.000	0.000	0.000	0.000
173	B	173	GLN	0	-0.017	-0.010	24.777	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	PHE	0	-0.018	-0.033	21.133	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	175	HIS	0	-0.009	0.018	22.720	0.003	0.003	0.000	0.000	0.000	0.000
176	B	176	PHE	0	0.011	-0.002	17.560	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	177	THR	0	0.035	0.013	20.929	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	178	LYS	1	0.928	0.975	21.824	0.159	0.159	0.000	0.000	0.000	0.000
179	B	179	ALA	0	0.024	0.015	17.004	-0.015	-0.015	0.000	0.000	0.000	0.000
180	B	180	TYR	0	-0.014	0.002	17.725	0.036	0.036	0.000	0.000	0.000	0.000
181	B	181	MET	0	0.047	0.045	12.500	-0.052	-0.052	0.000	0.000	0.000	0.000
182	B	182	LEU	0	-0.064	-0.027	15.332	0.053	0.053	0.000	0.000	0.000	0.000
183	B	183	THR	0	0.044	0.013	14.905	-0.034	-0.034	0.000	0.000	0.000	0.000
184	B	184	GLU	-1	-0.915	-0.970	16.766	-0.115	-0.115	0.000	0.000	0.000	0.000
185	B	185	ILE	0	-0.002	0.010	15.064	0.011	0.011	0.000	0.000	0.000	0.000
186	B	186	ASN	0	-0.005	-0.001	18.256	0.019	0.019	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.824	-0.915	19.824	-0.026	-0.026	0.000	0.000	0.000	0.000
188	B	188	ILE	0	0.025	-0.005	19.038	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	189	THR	0	-0.008	-0.013	21.365	0.001	0.001	0.000	0.000	0.000	0.000
190	B	190	SER	0	0.045	0.018	24.899	0.001	0.001	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.001	0.019	20.487	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	192	ILE	0	-0.047	-0.022	22.042	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	193	ASN	0	-0.004	-0.022	25.451	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	ASP	-1	-0.886	-0.922	28.030	-0.033	-0.033	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.075	-0.029	28.437	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	196	VAL	0	-0.113	-0.060	23.602	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	197	LEU	0	-0.028	-0.010	19.250	-0.009	-0.009	0.000	0.000	0.000	0.000
198	B	198	VAL	0	-0.052	-0.027	22.343	0.010	0.010	0.000	0.000	0.000	0.000
199	B	199	MET	0	0.016	0.006	21.539	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	200	ASP	-1	-0.825	-0.899	21.847	-0.047	-0.047	0.000	0.000	0.000	0.000
201	B	201	LEU	0	-0.023	-0.001	22.286	0.007	0.007	0.000	0.000	0.000	0.000
202	B	202	CYS	0	0.010	-0.014	21.946	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	203	ILE	0	0.027	0.028	23.769	0.004	0.004	0.000	0.000	0.000	0.000
204	B	204	ASP	-1	-0.893	-0.935	26.259	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	205	GLN	0	0.037	0.008	28.267	0.004	0.004	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.856	-0.943	30.828	0.003	0.003	0.000	0.000	0.000	0.000
207	B	207	LEU	0	0.033	0.015	32.704	0.003	0.003	0.000	0.000	0.000	0.000
208	B	208	SER	0	0.045	0.031	36.209	0.001	0.001	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.851	0.930	32.978	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	210	SER	0	-0.009	0.005	35.520	0.002	0.002	0.000	0.000	0.000	0.000
211	B	211	LYS	1	0.929	0.977	30.329	-0.017	-0.017	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.053	0.030	30.581	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	213	PRO	0	-0.040	-0.034	28.038	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	214	HIS	0	0.004	0.009	20.384	0.011	0.011	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.836	-0.941	22.518	0.037	0.037	0.000	0.000	0.000	0.000
216	B	216	ARG	1	0.800	0.895	19.669	0.014	0.014	0.000	0.000	0.000	0.000
217	B	217	GLY	0	0.037	0.036	18.089	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	218	PRO	0	-0.012	-0.012	19.172	-0.019	-0.019	0.000	0.000	0.000	0.000
219	B	219	HIS	0	-0.053	-0.032	17.580	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.049	0.034	16.348	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	ARG	1	0.833	0.892	17.194	0.063	0.063	0.000	0.000	0.000	0.000
222	B	222	ILE	0	0.062	0.033	18.750	0.013	0.013	0.000	0.000	0.000	0.000
223	B	223	PRO	0	-0.006	0.003	21.233	-0.012	-0.012	0.000	0.000	0.000	0.000
224	B	224	ILE	0	0.056	0.023	20.159	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.043	-0.028	23.204	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	226	LYS	1	0.962	0.980	24.692	0.067	0.067	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.044	0.024	18.705	0.003	0.003	0.000	0.000	0.000	0.000
228	B	228	ASP	-1	-0.869	-0.928	21.633	-0.107	-0.107	0.000	0.000	0.000	0.000
229	B	229	LYS	1	0.898	0.953	24.162	0.087	0.087	0.000	0.000	0.000	0.000
230	B	230	LEU	0	-0.035	0.001	17.084	0.011	0.011	0.000	0.000	0.000	0.000
231	B	231	TYR	0	-0.075	-0.066	13.742	0.005	0.005	0.000	0.000	0.000	0.000
232	B	232	ARG	1	0.903	0.942	20.253	0.099	0.099	0.000	0.000	0.000	0.000
233	B	233	ASN	0	-0.012	0.013	20.426	-0.012	-0.012	0.000	0.000	0.000	0.000
234	B	234	ILE	0	0.000	-0.007	19.808	-0.023	-0.023	0.000	0.000	0.000	0.000
235	B	235	GLU	-1	-0.836	-0.901	19.473	-0.226	-0.226	0.000	0.000	0.000	0.000
236	B	236	ARG	1	0.797	0.869	20.047	0.140	0.140	0.000	0.000	0.000	0.000
237	B	237	LEU	0	-0.004	-0.003	15.556	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	LEU	-1	-0.839	-0.888	19.242	-0.182	-0.182	0.000	0.000	0.000	0.000
239	B	702	CA+	2	1.739	1.972	47.415	0.077	0.077	0.000	0.000	0.000	0.000
240	B	704	CL-	-1	-1.000	-1.000	46.477	-0.022	-0.022	0.000	0.000	0.000	0.000
241	E	80	HOH	0	0.130	0.015	48.842	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	736	HOH	0	0.130	0.014	47.384	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)