FMO DATABASE

FMODB ID: P9MV2

Calculation Name: 4GNB-B-Xray34

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 4GNB

Chain ID: B

ChEMBL ID:

UniProt ID: Q15493

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	309
LigandCharge	CA+=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4543252.281717
FMO2-HF: Nuclear repulsion	4423470.266579
FMO2-HF: Total energy	-119782.015139
FMO2-MP2: Total energy	-120122.454175

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:2:ACE)

Summations of interaction energy for fragment #1(B:2: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.
0.062	0.974	-0.012	-0.392	-0.507	0

Interaction energy analysis for fragmet #1(B:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.004

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].
3	B	4	ILE	0	-0.008	0.017	3.828	0.609	1.521	-0.012	-0.392	-0.507
4	B	5	LYS	1	0.923	0.978	5.260	-0.725	-0.725	0.000	0.000	0.000
5	B	6	ILE	0	0.001	0.000	7.187	-0.054	-0.054	0.000	0.000	0.000
6	B	7	GLU	-1	-0.922	-0.966	10.129	0.353	0.353	0.000	0.000	0.000
7	B	8	CYS	0	0.022	0.031	12.574	-0.047	-0.047	0.000	0.000	0.000
8	B	9	VAL	0	-0.041	-0.020	15.042	0.023	0.023	0.000	0.000	0.000
9	B	10	LEU	0	-0.004	-0.008	17.170	0.003	0.003	0.000	0.000	0.000
10	B	11	PRO	0	0.058	0.037	20.588	-0.012	-0.012	0.000	0.000	0.000
11	B	12	GLU	-1	-0.817	-0.893	22.453	0.034	0.034	0.000	0.000	0.000
12	B	13	ASN	0	-0.063	-0.027	25.026	-0.002	-0.002	0.000	0.000	0.000
13	B	14	CYS	0	-0.055	-0.010	26.484	-0.002	-0.002	0.000	0.000	0.000
14	B	15	ARG	1	0.879	0.912	28.466	-0.008	-0.008	0.000	0.000	0.000
15	B	16	CYS	0	-0.051	-0.048	29.571	-0.003	-0.003	0.000	0.000	0.000
16	B	17	GLY	0	0.028	0.027	26.667	0.000	0.000	0.000	0.000	0.000
17	B	18	GLU	-1	-0.803	-0.913	27.516	-0.037	-0.037	0.000	0.000	0.000
18	B	19	SER	0	0.030	0.011	28.024	0.003	0.003	0.000	0.000	0.000
19	B	20	PRO	0	-0.035	0.000	23.306	0.004	0.004	0.000	0.000	0.000
20	B	21	VAL	0	0.012	-0.004	25.435	-0.008	-0.008	0.000	0.000	0.000
21	B	22	TRP	0	0.008	0.015	20.260	0.005	0.005	0.000	0.000	0.000
22	B	23	GLU	-1	-0.711	-0.805	24.662	-0.011	-0.011	0.000	0.000	0.000
23	B	24	GLU	-1	-0.855	-0.925	24.972	-0.048	-0.048	0.000	0.000	0.000
24	B	25	VAL	0	-0.035	-0.020	25.982	0.003	0.003	0.000	0.000	0.000
25	B	26	SER	0	-0.076	-0.083	27.626	0.004	0.004	0.000	0.000	0.000
26	B	27	ASN	0	-0.044	-0.008	22.209	-0.001	-0.001	0.000	0.000	0.000
27	B	28	SER	0	0.048	0.037	23.055	0.011	0.011	0.000	0.000	0.000
28	B	29	LEU	0	-0.046	-0.006	21.042	-0.009	-0.009	0.000	0.000	0.000
29	B	30	LEU	0	-0.014	-0.004	24.178	0.008	0.008	0.000	0.000	0.000
30	B	31	PHE	0	0.000	-0.006	25.004	-0.004	-0.004	0.000	0.000	0.000
31	B	32	VAL	0	0.010	0.012	27.875	0.004	0.004	0.000	0.000	0.000
32	B	33	ASP	-1	-0.775	-0.891	29.367	0.009	0.009	0.000	0.000	0.000
33	B	34	ILE	0	0.055	0.029	31.433	0.002	0.002	0.000	0.000	0.000
34	B	35	PRO	0	-0.005	-0.001	33.520	0.001	0.001	0.000	0.000	0.000
35	B	36	ALA	0	-0.056	-0.028	33.936	0.002	0.002	0.000	0.000	0.000
36	B	37	LYS	1	0.901	0.965	35.929	-0.004	-0.004	0.000	0.000	0.000
37	B	38	LYS	1	0.930	0.982	30.653	-0.019	-0.019	0.000	0.000	0.000
38	B	39	VAL	0	0.056	0.037	32.343	-0.003	-0.003	0.000	0.000	0.000
39	B	40	CYS	0	-0.060	-0.034	28.424	0.004	0.004	0.000	0.000	0.000
40	B	41	ARG	1	0.921	0.959	27.875	-0.007	-0.007	0.000	0.000	0.000
41	B	42	TRP	0	0.012	-0.002	17.871	0.004	0.004	0.000	0.000	0.000
42	B	43	ASP	-1	-0.770	-0.873	24.112	0.021	0.021	0.000	0.000	0.000
43	B	44	SER	0	-0.044	-0.041	19.124	0.010	0.010	0.000	0.000	0.000
44	B	45	PHE	0	-0.065	-0.044	19.651	0.012	0.012	0.000	0.000	0.000
45	B	46	THR	0	-0.028	-0.019	21.824	0.013	0.013	0.000	0.000	0.000
46	B	47	LYS	1	0.880	0.950	16.931	-0.105	-0.105	0.000	0.000	0.000
47	B	48	GLN	0	-0.022	-0.001	22.706	-0.001	-0.001	0.000	0.000	0.000
48	B	49	VAL	0	0.021	0.002	25.313	-0.005	-0.005	0.000	0.000	0.000
49	B	50	GLN	0	-0.014	0.024	27.757	-0.002	-0.002	0.000	0.000	0.000
50	B	51	ARG	1	0.830	0.858	27.666	-0.038	-0.038	0.000	0.000	0.000
51	B	52	VAL	0	0.028	0.029	32.955	0.001	0.001	0.000	0.000	0.000
52	B	53	THR	0	-0.036	-0.018	35.858	-0.001	-0.001	0.000	0.000	0.000
53	B	54	MET	0	-0.016	-0.006	37.947	0.000	0.000	0.000	0.000	0.000
54	B	55	ASP	-1	-0.934	-0.983	40.507	0.000	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.011	0.000	41.766	0.000	0.000	0.000	0.000	0.000
56	B	57	PRO	0	0.012	-0.006	38.416	0.000	0.000	0.000	0.000	0.000
57	B	58	VAL	0	-0.004	-0.001	35.301	-0.001	-0.001	0.000	0.000	0.000
58	B	59	SER	0	-0.010	-0.023	34.688	0.001	0.001	0.000	0.000	0.000
59	B	60	SER	0	0.036	0.008	32.589	-0.003	-0.003	0.000	0.000	0.000
60	B	61	VAL	0	-0.014	-0.008	30.787	0.003	0.003	0.000	0.000	0.000
61	B	62	ALA	0	0.008	0.009	31.829	-0.004	-0.004	0.000	0.000	0.000
62	B	63	LEU	0	0.030	0.008	29.563	0.004	0.004	0.000	0.000	0.000
63	B	64	ARG	1	0.843	0.902	33.670	0.012	0.012	0.000	0.000	0.000
64	B	65	GLN	0	-0.007	0.002	35.126	0.003	0.003	0.000	0.000	0.000
65	B	66	SER	0	-0.038	-0.016	37.828	0.001	0.001	0.000	0.000	0.000
66	B	67	GLY	0	0.024	0.016	38.413	0.002	0.002	0.000	0.000	0.000
67	B	68	GLY	0	-0.064	-0.022	37.376	0.000	0.000	0.000	0.000	0.000
68	B	69	TYR	0	-0.060	-0.060	31.873	0.000	0.000	0.000	0.000	0.000
69	B	70	VAL	0	-0.026	-0.006	36.298	0.002	0.002	0.000	0.000	0.000
70	B	71	ALA	0	0.033	0.009	36.126	-0.001	-0.001	0.000	0.000	0.000
71	B	72	THR	0	-0.024	0.013	37.048	0.000	0.000	0.000	0.000	0.000
72	B	73	ILE	0	0.028	0.005	38.251	0.001	0.001	0.000	0.000	0.000
73	B	74	GLY	0	0.041	0.025	40.725	0.000	0.000	0.000	0.000	0.000
74	B	75	THR	0	0.001	0.007	42.058	-0.001	-0.001	0.000	0.000	0.000
75	B	76	LYS	1	0.924	0.942	43.706	0.007	0.007	0.000	0.000	0.000
76	B	77	PHE	0	0.049	0.043	39.930	0.000	0.000	0.000	0.000	0.000
77	B	78	CYS	0	-0.032	-0.017	41.349	0.002	0.002	0.000	0.000	0.000
78	B	79	ALA	0	0.019	0.012	40.812	-0.002	-0.002	0.000	0.000	0.000
79	B	80	LEU	0	-0.001	-0.003	36.311	0.002	0.002	0.000	0.000	0.000
80	B	81	ASN	0	0.032	0.022	39.265	0.000	0.000	0.000	0.000	0.000
81	B	82	TRP	0	0.020	-0.029	32.362	0.000	0.000	0.000	0.000	0.000
82	B	83	LYS	1	0.852	0.913	37.950	-0.004	-0.004	0.000	0.000	0.000
83	B	84	GLU	-1	-0.923	-0.965	40.079	0.006	0.006	0.000	0.000	0.000
84	B	85	GLN	0	-0.042	-0.004	38.602	0.001	0.001	0.000	0.000	0.000
85	B	86	SER	0	0.032	0.033	41.205	0.000	0.000	0.000	0.000	0.000
86	B	87	ALA	0	0.014	-0.009	42.249	-0.001	-0.001	0.000	0.000	0.000
87	B	88	VAL	0	-0.017	-0.007	43.743	0.001	0.001	0.000	0.000	0.000
88	B	89	VAL	0	-0.001	-0.008	45.164	-0.001	-0.001	0.000	0.000	0.000
89	B	90	LEU	0	-0.055	-0.026	43.159	0.000	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.034	0.015	46.388	0.000	0.000	0.000	0.000	0.000
91	B	92	THR	0	-0.018	0.000	46.523	0.001	0.001	0.000	0.000	0.000
92	B	93	VAL	0	0.000	0.012	44.544	0.000	0.000	0.000	0.000	0.000
93	B	94	ASP	-1	-0.782	-0.869	45.857	-0.017	-0.017	0.000	0.000	0.000
94	B	95	ASN	0	-0.023	-0.020	48.907	0.002	0.002	0.000	0.000	0.000
95	B	96	ASP	-1	-0.922	-0.948	52.060	-0.013	-0.013	0.000	0.000	0.000
96	B	97	LYS	1	0.855	0.945	48.491	0.016	0.016	0.000	0.000	0.000
97	B	98	LYS	1	0.947	0.966	50.878	0.008	0.008	0.000	0.000	0.000
98	B	99	ASN	0	0.006	-0.001	46.168	0.001	0.001	0.000	0.000	0.000
99	B	100	ASN	0	-0.003	-0.009	44.793	0.000	0.000	0.000	0.000	0.000
100	B	101	ARG	1	0.828	0.913	35.859	0.016	0.016	0.000	0.000	0.000
101	B	102	PHE	0	-0.018	-0.025	38.776	-0.002	-0.002	0.000	0.000	0.000
102	B	103	ASN	0	-0.029	-0.021	33.930	0.004	0.004	0.000	0.000	0.000
103	B	104	ASP	-1	-0.794	-0.870	30.670	-0.040	-0.040	0.000	0.000	0.000
104	B	105	GLY	0	-0.021	-0.032	33.047	0.001	0.001	0.000	0.000	0.000
105	B	106	LYS	1	0.834	0.934	27.420	0.064	0.064	0.000	0.000	0.000
106	B	107	VAL	0	-0.026	-0.010	33.112	0.002	0.002	0.000	0.000	0.000
107	B	108	ASP	-1	-0.716	-0.827	33.548	-0.042	-0.042	0.000	0.000	0.000
108	B	109	PRO	0	0.029	-0.008	33.912	0.002	0.002	0.000	0.000	0.000
109	B	110	ALA	0	-0.075	-0.026	35.737	0.001	0.001	0.000	0.000	0.000
110	B	111	GLY	0	0.007	0.006	37.596	0.003	0.003	0.000	0.000	0.000
111	B	112	ARG	1	0.770	0.883	38.650	0.037	0.037	0.000	0.000	0.000
112	B	113	TYR	0	-0.006	-0.017	35.349	-0.002	-0.002	0.000	0.000	0.000
113	B	114	PHE	0	-0.029	-0.013	36.733	0.002	0.002	0.000	0.000	0.000
114	B	115	ALA	0	0.048	0.024	36.796	-0.001	-0.001	0.000	0.000	0.000
115	B	116	GLY	0	0.028	0.016	37.823	0.001	0.001	0.000	0.000	0.000
116	B	117	THR	0	-0.088	-0.040	39.043	0.000	0.000	0.000	0.000	0.000
117	B	118	MET	0	-0.024	-0.001	37.521	-0.003	-0.003	0.000	0.000	0.000
118	B	119	ALA	0	0.006	0.008	41.707	0.002	0.002	0.000	0.000	0.000
119	B	120	GLU	-1	-0.867	-0.948	40.242	-0.010	-0.010	0.000	0.000	0.000
120	B	121	GLU	-1	-0.940	-0.972	37.858	-0.014	-0.014	0.000	0.000	0.000
121	B	122	THR	0	-0.073	-0.039	41.621	0.002	0.002	0.000	0.000	0.000
122	B	123	ALA	0	0.011	-0.015	42.455	0.002	0.002	0.000	0.000	0.000
123	B	124	PRO	0	-0.010	-0.008	37.030	-0.002	-0.002	0.000	0.000	0.000
124	B	125	ALA	0	0.003	0.010	36.771	0.000	0.000	0.000	0.000	0.000
125	B	126	VAL	0	-0.030	-0.003	38.512	-0.001	-0.001	0.000	0.000	0.000
126	B	127	LEU	0	0.015	0.015	39.939	0.001	0.001	0.000	0.000	0.000
127	B	128	GLU	-1	-0.826	-0.929	43.314	-0.013	-0.013	0.000	0.000	0.000
128	B	129	ARG	1	1.255	1.330	41.482	0.022	0.022	0.000	0.000	0.000
129	B	130	HIS	0	1.059	1.012	43.889	-0.001	-0.001	0.000	0.000	0.000
130	B	131	GLN	0	0.314	0.356	44.853	0.000	0.000	0.000	0.000	0.000
131	B	132	GLY	0	0.026	0.027	43.002	0.001	0.001	0.000	0.000	0.000
132	B	133	ALA	0	-0.064	-0.043	43.609	-0.001	-0.001	0.000	0.000	0.000
133	B	134	LEU	0	0.000	0.024	38.596	0.000	0.000	0.000	0.000	0.000
134	B	135	TYR	0	-0.049	-0.063	41.698	0.001	0.001	0.000	0.000	0.000
135	B	136	SER	0	0.012	-0.002	41.188	-0.001	-0.001	0.000	0.000	0.000
136	B	137	LEU	0	-0.018	0.017	41.768	0.001	0.001	0.000	0.000	0.000
137	B	138	PHE	0	0.039	0.003	42.352	-0.002	-0.002	0.000	0.000	0.000
138	B	139	PRO	0	0.062	0.025	42.621	0.002	0.002	0.000	0.000	0.000
139	B	140	ASP	-1	-0.853	-0.925	44.761	-0.018	-0.018	0.000	0.000	0.000
140	B	141	HIS	1	0.763	0.861	45.777	0.017	0.017	0.000	0.000	0.000
141	B	142	HIS	0	0.024	0.040	47.749	0.002	0.002	0.000	0.000	0.000
142	B	143	VAL	0	-0.013	-0.011	45.671	-0.001	-0.001	0.000	0.000	0.000
143	B	144	LYS	1	0.906	0.977	45.890	0.027	0.027	0.000	0.000	0.000
144	B	145	LYS	1	0.965	0.977	45.794	0.019	0.019	0.000	0.000	0.000
145	B	146	TYR	0	-0.087	-0.057	42.842	0.000	0.000	0.000	0.000	0.000
146	B	147	PHE	0	-0.023	-0.014	40.268	0.000	0.000	0.000	0.000	0.000
147	B	148	ASP	-1	-0.791	-0.925	45.354	-0.022	-0.022	0.000	0.000	0.000
148	B	149	GLN	0	0.234	0.267	45.702	-0.002	-0.002	0.000	0.000	0.000
149	B	150	VAL	0	0.314	0.287	39.967	-0.002	-0.002	0.000	0.000	0.000
150	B	151	ASP	-1	-0.306	-0.427	39.680	-0.022	-0.022	0.000	0.000	0.000
151	B	152	ILE	0	0.421	0.488	35.333	0.002	0.002	0.000	0.000	0.000
152	B	153	SER	0	-0.045	-0.029	36.453	-0.003	-0.003	0.000	0.000	0.000
153	B	154	ASN	0	0.017	-0.021	31.945	0.003	0.003	0.000	0.000	0.000
154	B	155	GLY	0	0.045	0.044	29.868	0.000	0.000	0.000	0.000	0.000
155	B	156	LEU	0	-0.062	-0.039	30.527	0.000	0.000	0.000	0.000	0.000
156	B	157	ASP	-1	-0.806	-0.918	27.763	-0.078	-0.078	0.000	0.000	0.000
157	B	158	TRP	0	-0.005	-0.003	30.862	0.002	0.002	0.000	0.000	0.000
158	B	159	SER	0	-0.030	-0.021	30.547	-0.005	-0.005	0.000	0.000	0.000
159	B	160	LEU	0	0.027	0.005	26.441	0.005	0.005	0.000	0.000	0.000
160	B	161	ASP	-1	-0.880	-0.929	30.856	-0.068	-0.068	0.000	0.000	0.000
161	B	162	HIS	0	-0.030	-0.022	33.552	0.003	0.003	0.000	0.000	0.000
162	B	163	LYS	1	0.953	0.987	35.880	0.062	0.062	0.000	0.000	0.000
163	B	164	ILE	0	-0.011	0.004	34.431	0.002	0.002	0.000	0.000	0.000
164	B	165	PHE	0	-0.018	0.000	34.818	-0.001	-0.001	0.000	0.000	0.000
165	B	166	TYR	0	0.035	-0.011	31.137	-0.001	-0.001	0.000	0.000	0.000
166	B	167	TYR	0	0.014	0.012	33.412	0.003	0.003	0.000	0.000	0.000
167	B	168	ILE	0	0.132	0.060	29.218	-0.002	-0.002	0.000	0.000	0.000
168	B	169	ASP	-1	-0.317	-0.414	33.753	-0.029	-0.029	0.000	0.000	0.000
169	B	170	SER	0	0.095	0.032	32.169	-0.001	-0.001	0.000	0.000	0.000
170	B	171	LEU	0	0.056	0.061	34.318	-0.002	-0.002	0.000	0.000	0.000
171	B	172	SER	0	0.012	-0.030	36.259	0.000	0.000	0.000	0.000	0.000
172	B	173	TYR	0	0.457	0.541	32.032	0.000	0.000	0.000	0.000	0.000
173	B	174	SER	0	-0.039	-0.008	32.977	-0.006	-0.006	0.000	0.000	0.000
174	B	175	VAL	0	0.062	0.041	28.960	0.002	0.002	0.000	0.000	0.000
175	B	176	ASP	-1	-0.604	-0.679	32.422	-0.051	-0.051	0.000	0.000	0.000
176	B	177	ALA	0	-0.003	-0.009	34.561	-0.003	-0.003	0.000	0.000	0.000
177	B	178	PHE	0	-0.032	-0.021	36.307	0.004	0.004	0.000	0.000	0.000
178	B	179	ASP	-1	-0.813	-0.916	38.405	-0.053	-0.053	0.000	0.000	0.000
179	B	180	TYR	0	-0.066	-0.085	38.353	0.002	0.002	0.000	0.000	0.000
180	B	181	ASP	-1	-0.803	-0.875	40.559	-0.038	-0.038	0.000	0.000	0.000
181	B	182	LEU	0	0.039	0.029	38.310	0.002	0.002	0.000	0.000	0.000
182	B	183	GLN	0	0.016	0.007	41.345	0.000	0.000	0.000	0.000	0.000
183	B	184	THR	0	-0.050	-0.056	44.790	0.002	0.002	0.000	0.000	0.000
184	B	185	GLY	0	0.019	0.014	42.316	0.002	0.002	0.000	0.000	0.000
185	B	186	GLN	0	-0.060	-0.029	43.251	0.001	0.001	0.000	0.000	0.000
186	B	187	ILE	0	0.024	0.016	40.168	-0.002	-0.002	0.000	0.000	0.000
187	B	188	SER	0	-0.049	-0.024	42.825	0.002	0.002	0.000	0.000	0.000
188	B	189	ASN	0	-0.020	-0.011	42.665	-0.002	-0.002	0.000	0.000	0.000
189	B	190	ARG	1	0.880	0.947	38.786	0.039	0.039	0.000	0.000	0.000
190	B	191	ARG	1	0.851	0.933	37.903	0.057	0.057	0.000	0.000	0.000
191	B	192	SER	0	-0.055	-0.032	35.439	-0.003	-0.003	0.000	0.000	0.000
192	B	193	VAL	0	-0.022	-0.021	31.605	0.000	0.000	0.000	0.000	0.000
193	B	194	TYR	0	-0.045	-0.039	26.504	-0.008	-0.008	0.000	0.000	0.000
194	B	195	LYS	1	0.917	0.970	31.486	0.058	0.058	0.000	0.000	0.000
195	B	196	LEU	0	0.022	0.007	27.510	-0.005	-0.005	0.000	0.000	0.000
196	B	197	GLU	-1	-0.937	-0.966	26.924	-0.072	-0.072	0.000	0.000	0.000
197	B	198	LYS	1	0.947	0.941	29.045	0.044	0.044	0.000	0.000	0.000
198	B	199	GLU	-1	-0.908	-0.941	23.166	-0.086	-0.086	0.000	0.000	0.000
199	B	200	GLU	-1	-0.789	-0.882	23.981	-0.106	-0.106	0.000	0.000	0.000
200	B	201	GLN	0	-0.060	-0.016	25.964	0.005	0.005	0.000	0.000	0.000
201	B	202	ILE	0	0.005	0.000	28.748	-0.001	-0.001	0.000	0.000	0.000
202	B	203	PRO	0	-0.047	0.014	27.976	-0.002	-0.002	0.000	0.000	0.000
203	B	204	ASP	-1	-0.816	-0.916	27.245	-0.031	-0.031	0.000	0.000	0.000
204	B	205	GLY	0	0.121	0.051	27.151	-0.001	-0.001	0.000	0.000	0.000
205	B	206	MET	0	-0.089	-0.040	25.597	-0.009	-0.009	0.000	0.000	0.000
206	B	207	CYS	0	-0.089	-0.016	22.653	0.003	0.003	0.000	0.000	0.000
207	B	208	ILE	0	0.009	0.023	24.431	-0.011	-0.011	0.000	0.000	0.000
208	B	209	ASP	-1	-0.710	-0.859	20.627	-0.187	-0.187	0.000	0.000	0.000
209	B	210	ALA	0	-0.021	-0.031	21.724	0.011	0.011	0.000	0.000	0.000
210	B	211	GLU	-1	-0.968	-0.989	19.608	-0.241	-0.241	0.000	0.000	0.000
211	B	212	GLY	0	-0.045	-0.021	23.879	0.005	0.005	0.000	0.000	0.000
212	B	213	LYS	1	0.823	0.922	22.356	0.157	0.157	0.000	0.000	0.000
213	B	214	LEU	0	0.012	0.004	24.158	0.003	0.003	0.000	0.000	0.000
214	B	215	TRP	0	-0.020	-0.027	15.951	-0.019	-0.019	0.000	0.000	0.000
215	B	216	VAL	0	0.023	0.001	22.584	0.013	0.013	0.000	0.000	0.000
216	B	217	ALA	0	0.007	0.018	22.587	-0.010	-0.010	0.000	0.000	0.000
217	B	218	CYS	0	-0.032	-0.015	23.064	0.003	0.003	0.000	0.000	0.000
218	B	219	TYR	0	0.120	0.080	24.492	0.005	0.005	0.000	0.000	0.000
219	B	220	ASN	0	0.008	-0.019	26.053	0.003	0.003	0.000	0.000	0.000
220	B	221	GLY	0	0.004	0.000	24.183	0.002	0.002	0.000	0.000	0.000
221	B	222	GLY	0	0.053	0.051	20.936	-0.008	-0.008	0.000	0.000	0.000
222	B	223	ARG	1	0.741	0.850	18.466	0.076	0.076	0.000	0.000	0.000
223	B	224	VAL	0	0.029	0.031	17.273	0.011	0.011	0.000	0.000	0.000
224	B	225	ILE	0	-0.052	-0.030	18.782	-0.024	-0.024	0.000	0.000	0.000
225	B	226	ARG	1	0.864	0.947	18.365	0.254	0.254	0.000	0.000	0.000
226	B	227	LEU	0	0.003	-0.013	21.159	-0.003	-0.003	0.000	0.000	0.000
227	B	228	ASP	-1	-0.809	-0.922	24.647	-0.133	-0.133	0.000	0.000	0.000
228	B	229	PRO	0	-0.028	-0.006	26.558	0.007	0.007	0.000	0.000	0.000
229	B	230	VAL	0	-0.009	0.000	29.627	0.008	0.008	0.000	0.000	0.000
230	B	231	THR	0	-0.034	-0.022	27.730	0.006	0.006	0.000	0.000	0.000
231	B	232	GLY	0	0.041	0.029	30.020	0.005	0.005	0.000	0.000	0.000
232	B	233	LYS	1	0.881	0.943	26.277	0.101	0.101	0.000	0.000	0.000
233	B	234	ARG	1	0.902	0.952	21.527	0.129	0.129	0.000	0.000	0.000
234	B	235	LEU	0	-0.041	-0.032	20.496	-0.005	-0.005	0.000	0.000	0.000
235	B	236	GLN	0	0.004	-0.001	13.049	-0.006	-0.006	0.000	0.000	0.000
236	B	237	THR	0	-0.018	-0.008	17.069	0.037	0.037	0.000	0.000	0.000
237	B	238	VAL	0	-0.011	0.001	12.791	-0.041	-0.041	0.000	0.000	0.000
238	B	239	LYS	1	0.955	0.974	14.538	0.137	0.137	0.000	0.000	0.000
239	B	240	LEU	0	0.011	0.003	14.169	-0.012	-0.012	0.000	0.000	0.000
240	B	241	PRO	0	-0.021	-0.005	14.529	-0.003	-0.003	0.000	0.000	0.000
241	B	242	VAL	0	0.017	0.003	17.094	0.012	0.012	0.000	0.000	0.000
242	B	243	ASP	-1	-0.812	-0.900	20.639	-0.021	-0.021	0.000	0.000	0.000
243	B	244	LYS	1	0.776	0.884	23.368	-0.001	-0.001	0.000	0.000	0.000
244	B	245	THR	0	-0.008	-0.012	20.024	0.003	0.003	0.000	0.000	0.000
245	B	246	THR	0	-0.007	-0.023	23.216	-0.004	-0.004	0.000	0.000	0.000
246	B	247	SER	0	0.081	0.039	24.166	-0.007	-0.007	0.000	0.000	0.000
247	B	248	CYS	0	-0.050	-0.026	20.375	-0.005	-0.005	0.000	0.000	0.000
248	B	249	CYS	0	-0.002	0.011	20.940	0.005	0.005	0.000	0.000	0.000
249	B	250	PHE	0	0.028	0.013	16.456	-0.006	-0.006	0.000	0.000	0.000
250	B	251	GLY	0	0.030	0.002	18.479	0.016	0.016	0.000	0.000	0.000
251	B	252	GLY	0	0.055	0.040	17.095	-0.018	-0.018	0.000	0.000	0.000
252	B	253	LYS	1	0.964	0.977	16.562	0.034	0.034	0.000	0.000	0.000
253	B	254	ASN	0	-0.052	-0.033	17.144	-0.013	-0.013	0.000	0.000	0.000
254	B	255	TYR	0	0.012	-0.003	19.120	-0.018	-0.018	0.000	0.000	0.000
255	B	256	SER	0	-0.045	-0.029	13.994	-0.021	-0.021	0.000	0.000	0.000
256	B	257	GLU	-1	-0.914	-0.947	12.997	-0.096	-0.096	0.000	0.000	0.000
257	B	258	MET	0	0.001	0.013	14.345	0.018	0.018	0.000	0.000	0.000
258	B	259	TYR	0	-0.029	-0.024	15.732	0.022	0.022	0.000	0.000	0.000
259	B	260	VAL	0	-0.006	-0.014	17.304	-0.010	-0.010	0.000	0.000	0.000
260	B	261	THR	0	-0.022	-0.003	19.819	0.014	0.014	0.000	0.000	0.000
261	B	262	CYS	0	-0.013	0.014	22.277	-0.004	-0.004	0.000	0.000	0.000
262	B	263	ALA	0	-0.008	0.003	24.385	0.005	0.005	0.000	0.000	0.000
263	B	264	ARG	1	0.918	0.957	25.453	-0.040	-0.040	0.000	0.000	0.000
264	B	265	ASP	-1	-0.814	-0.897	28.663	0.008	0.008	0.000	0.000	0.000
265	B	266	GLY	0	-0.056	-0.035	31.305	-0.003	-0.003	0.000	0.000	0.000
266	B	267	MET	0	-0.066	-0.013	25.525	-0.002	-0.002	0.000	0.000	0.000
267	B	268	ASP	-1	-0.860	-0.921	30.808	0.015	0.015	0.000	0.000	0.000
268	B	269	PRO	0	0.025	-0.021	30.498	0.002	0.002	0.000	0.000	0.000
269	B	270	GLU	-1	-0.831	-0.916	27.817	0.041	0.041	0.000	0.000	0.000
270	B	271	GLY	0	-0.006	-0.002	26.654	0.004	0.004	0.000	0.000	0.000
271	B	272	LEU	0	-0.028	-0.024	25.499	0.004	0.004	0.000	0.000	0.000
272	B	273	LEU	0	-0.031	-0.011	25.668	0.007	0.007	0.000	0.000	0.000
273	B	274	ARG	1	0.842	0.933	22.900	-0.015	-0.015	0.000	0.000	0.000
274	B	275	GLN	0	-0.043	-0.019	21.222	0.003	0.003	0.000	0.000	0.000
275	B	276	PRO	0	0.032	0.025	20.499	-0.007	-0.007	0.000	0.000	0.000
276	B	277	GLU	-1	-0.926	-0.978	17.130	0.125	0.125	0.000	0.000	0.000
277	B	278	ALA	0	0.013	0.004	21.359	-0.009	-0.009	0.000	0.000	0.000
278	B	279	GLY	0	0.006	-0.010	23.654	0.004	0.004	0.000	0.000	0.000
279	B	280	GLY	0	-0.004	0.003	21.365	0.001	0.001	0.000	0.000	0.000
280	B	281	ILE	0	-0.039	-0.014	19.323	-0.013	-0.013	0.000	0.000	0.000
281	B	282	PHE	0	0.017	-0.009	15.292	0.016	0.016	0.000	0.000	0.000
282	B	283	LYS	1	0.938	0.977	11.910	-0.070	-0.070	0.000	0.000	0.000
283	B	284	ILE	0	-0.019	-0.018	11.291	0.017	0.017	0.000	0.000	0.000
284	B	285	THR	0	-0.006	-0.008	8.321	-0.016	-0.016	0.000	0.000	0.000
285	B	286	GLY	0	0.042	0.004	7.350	-0.103	-0.103	0.000	0.000	0.000
286	B	287	LEU	0	-0.003	-0.006	8.363	-0.165	-0.165	0.000	0.000	0.000
287	B	288	GLY	0	-0.022	0.001	11.498	0.005	0.005	0.000	0.000	0.000
288	B	289	VAL	0	-0.022	0.001	12.916	0.049	0.049	0.000	0.000	0.000
289	B	290	LYS	1	0.925	0.967	15.679	0.242	0.242	0.000	0.000	0.000
290	B	291	GLY	0	0.047	0.027	18.249	0.002	0.002	0.000	0.000	0.000
291	B	292	ILE	0	-0.028	-0.021	21.150	-0.002	-0.002	0.000	0.000	0.000
292	B	293	ALA	0	0.030	0.014	24.481	0.002	0.002	0.000	0.000	0.000
293	B	294	PRO	0	-0.031	0.001	25.952	-0.001	-0.001	0.000	0.000	0.000
294	B	295	TYR	0	0.000	0.006	28.696	0.001	0.001	0.000	0.000	0.000
295	B	296	SER	0	-0.008	-0.014	32.429	0.003	0.003	0.000	0.000	0.000
296	B	297	TYR	0	-0.055	-0.058	34.742	0.000	0.000	0.000	0.000	0.000
297	B	298	ALA	0	0.006	-0.008	38.078	0.001	0.001	0.000	0.000	0.000
298	B	299	GLY	-1	-0.779	-0.829	40.898	-0.015	-0.015	0.000	0.000	0.000
299	B	301	CA+	2	1.621	1.959	48.629	0.047	0.047	0.000	0.000	0.000
300	B	302	CA+	2	-3.624	-2.908	42.275	0.066	0.066	0.000	0.000	0.000
301	A	463	HOH	0	0.036	0.028	31.039	0.002	0.002	0.000	0.000	0.000
302	A	490	HOH	0	0.094	-0.003	43.634	-0.001	-0.001	0.000	0.000	0.000
303	A	492	HOH	0	0.036	0.022	48.589	0.000	0.000	0.000	0.000	0.000
304	A	500	HOH	0	0.076	-0.023	40.669	0.000	0.000	0.000	0.000	0.000
305	B	467	HOH	0	0.106	0.010	42.694	0.000	0.000	0.000	0.000	0.000
306	B	468	HOH	0	0.129	0.015	47.059	0.001	0.001	0.000	0.000	0.000
307	B	484	HOH	0	0.104	0.009	40.451	0.001	0.001	0.000	0.000	0.000
308	B	491	HOH	0	0.127	0.014	49.875	-0.001	-0.001	0.000	0.000	0.000
309	B	492	HOH	0	0.123	0.012	50.463	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:2:ACE)