FMO DATABASE

FMODB ID: VRVJ1

Calculation Name: 1CFR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CFR

Chain ID: A

ChEMBL ID:

UniProt ID: P56200

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3940848.445504
FMO2-HF: Nuclear repulsion	3829496.390448
FMO2-HF: Total energy	-111352.055056
FMO2-MP2: Total energy	-111678.432233

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A: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.
-2.592	1.723	3.252	-2.462	-5.105	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.007

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	3	ILE	0	-0.006	-0.010	3.797	-0.607	2.118	-0.030	-1.416	-1.278	0.007
4	A	4	ILE	0	-0.018	0.004	6.215	0.877	0.877	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.068	0.026	6.695	-0.322	-0.322	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.878	0.961	8.565	0.438	0.438	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.023	-0.034	12.019	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.038	0.015	14.245	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.876	-0.916	16.342	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.030	-0.016	19.113	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.026	-0.036	17.779	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.911	0.967	16.955	0.034	0.034	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.044	0.046	10.646	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.060	-0.033	11.283	0.085	0.085	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.014	-0.005	10.409	-0.123	-0.123	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.041	-0.013	5.135	0.689	0.689	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.053	-0.069	7.790	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.074	0.035	7.586	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.026	0.010	2.172	-1.267	-0.315	3.078	-0.892	-3.138	-0.004
20	A	20	ALA	0	0.033	0.010	5.402	-0.447	-0.447	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.022	0.001	7.866	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.048	0.017	6.950	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.022	0.000	5.865	-0.165	-0.165	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.001	-0.004	7.890	-0.064	-0.064	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.003	-0.012	11.256	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.033	-0.032	10.300	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.061	-0.025	11.600	0.026	0.026	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.048	-0.005	14.746	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.778	-0.871	17.651	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.031	-0.026	16.629	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.010	-0.003	20.551	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.066	-0.053	23.624	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.101	-0.033	20.793	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.851	-0.897	23.100	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.080	-0.004	21.697	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.040	-0.034	21.415	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.885	0.933	22.468	0.054	0.054	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.034	0.036	16.769	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.027	-0.007	17.406	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.021	-0.024	18.139	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.038	0.027	18.373	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.001	-0.006	11.768	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.786	0.884	14.429	0.020	0.020	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.907	-0.953	16.485	-0.278	-0.278	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.018	0.000	8.916	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.005	-0.007	10.128	-0.111	-0.111	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.027	-0.021	13.120	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.837	-0.895	14.770	-0.632	-0.632	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.781	-0.888	9.703	-1.576	-1.576	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.001	-0.018	13.125	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.055	-0.022	14.698	0.063	0.063	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.715	0.846	11.314	1.134	1.134	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.018	-0.012	10.308	0.060	0.060	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.011	0.020	14.157	0.079	0.079	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.033	-0.031	15.668	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.851	0.914	16.731	0.230	0.230	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.070	0.045	13.377	0.023	0.023	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.017	-0.007	17.354	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.814	-0.929	19.163	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.018	0.023	21.218	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.020	0.006	15.456	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.084	0.048	15.610	0.045	0.045	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.080	-0.036	18.121	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.813	0.897	14.668	-0.280	-0.280	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.014	-0.009	14.175	0.034	0.034	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.021	-0.021	16.324	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.009	0.020	18.743	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.691	-0.807	14.642	0.318	0.318	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.010	-0.018	12.342	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.033	-0.038	16.419	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.885	-0.947	18.974	0.224	0.224	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.032	-0.036	11.711	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.045	-0.015	17.133	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.006	-0.008	18.960	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.013	-0.008	19.927	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.008	-0.005	14.643	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.714	0.803	19.085	-0.109	-0.109	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.012	-0.007	22.295	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.000	-0.001	20.540	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.785	-0.880	20.460	0.134	0.134	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.035	0.028	23.563	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.034	-0.024	25.081	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.046	-0.026	21.510	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.852	-0.904	25.864	0.081	0.081	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.049	-0.009	28.606	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.840	-0.911	31.269	0.089	0.089	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.002	0.011	31.363	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.016	-0.015	32.662	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.013	0.005	32.054	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.023	0.027	24.444	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.011	25.513	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.003	0.013	23.227	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.865	0.941	17.452	-0.352	-0.352	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.045	-0.011	22.305	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.012	0.020	20.478	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.028	0.001	20.068	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.053	0.006	23.660	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.094	-0.043	23.333	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.007	-0.014	22.186	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.012	0.016	24.333	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.780	-0.870	26.288	0.120	0.120	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.028	0.013	28.988	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.013	-0.009	29.902	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.055	-0.028	29.602	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.027	0.019	27.140	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.051	-0.014	31.073	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.857	0.927	34.463	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.006	-0.052	35.494	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.094	-0.026	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.020	0.007	38.664	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.022	0.009	35.441	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.857	-0.936	37.775	0.094	0.094	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.007	0.002	40.242	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.015	-0.012	37.533	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.027	-0.005	33.462	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.760	-0.841	39.829	0.065	0.065	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.039	-0.019	42.275	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.847	0.915	34.841	-0.108	-0.108	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.007	0.016	41.308	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.903	0.920	43.222	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.005	0.012	42.913	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.031	-0.004	42.074	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.012	-0.008	44.045	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.111	-0.059	47.374	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.059	-0.027	45.769	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.016	0.001	43.848	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.008	-0.007	38.784	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.054	0.020	38.220	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.029	-0.011	33.533	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.037	0.013	33.138	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.070	-0.060	29.896	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.047	-0.048	25.927	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.002	0.007	27.750	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.799	-0.896	24.071	0.147	0.147	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.014	-0.001	21.652	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.028	0.001	26.251	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.056	-0.019	28.174	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.019	0.000	27.999	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.782	-0.856	31.373	0.091	0.091	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.019	-0.013	28.963	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.805	0.860	32.365	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.002	0.007	35.228	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.783	0.860	26.866	-0.162	-0.162	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.858	0.925	29.398	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.852	-0.943	28.833	0.106	0.106	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.843	-0.880	26.497	0.167	0.167	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.035	0.005	24.593	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.871	0.936	23.886	-0.087	-0.087	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.067	-0.037	24.049	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.089	-0.031	20.299	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.041	-0.030	19.417	0.024	0.024	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.888	0.943	19.925	-0.155	-0.155	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.909	-0.955	16.208	0.178	0.178	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.022	0.006	16.100	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.018	0.001	16.485	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.028	-0.026	15.974	0.049	0.049	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.010	-0.015	15.788	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.033	0.007	14.960	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.010	0.025	10.940	0.087	0.087	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.041	0.016	8.484	0.066	0.066	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.028	-0.007	3.476	-0.695	-0.057	0.204	-0.154	-0.689	0.000
162	A	162	SER	0	0.017	-0.006	7.335	-0.111	-0.111	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.010	0.013	9.371	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.006	0.002	9.955	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.029	-0.014	9.583	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.844	-0.915	12.163	0.302	0.302	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.019	-0.007	15.075	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.821	-0.907	14.252	0.478	0.478	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.096	-0.067	14.718	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.078	0.063	17.902	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.006	-0.018	19.650	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.858	0.929	17.644	-0.414	-0.414	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.026	-0.001	22.194	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.039	-0.030	24.592	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.024	0.015	24.896	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.823	-0.878	28.892	0.117	0.117	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.046	-0.035	30.857	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.008	0.002	32.911	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.818	-0.914	34.998	0.086	0.086	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.047	-0.029	37.931	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.900	-0.973	39.648	0.078	0.078	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.041	-0.011	35.034	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.006	0.021	32.410	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.888	0.940	34.484	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.053	-0.042	33.934	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.036	0.028	30.574	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.001	-0.002	27.755	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.006	-0.001	27.733	0.016	0.016	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.015	-0.010	23.910	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.863	0.920	25.761	-0.105	-0.105	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.063	0.046	22.200	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.019	0.011	25.303	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.038	0.029	28.801	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.875	0.923	28.073	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.031	0.000	33.325	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.760	-0.876	30.836	0.034	0.034	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.893	0.943	25.610	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.844	0.912	32.054	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.015	0.011	35.247	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.020	-0.013	29.402	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.038	0.019	30.130	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.015	0.025	33.975	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.012	0.002	35.788	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.734	-0.816	30.769	0.109	0.109	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.038	0.019	35.189	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.046	-0.048	36.865	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.017	0.005	35.742	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.025	0.017	33.319	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.800	0.886	37.421	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.012	0.029	40.787	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.005	-0.010	36.972	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.065	0.030	39.371	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.018	-0.009	41.190	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.004	0.018	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.025	0.004	39.125	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.020	0.012	43.794	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.048	-0.035	46.220	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.733	0.853	45.310	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.020	-0.019	44.599	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.055	-0.006	47.912	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.009	0.007	46.405	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.002	-0.024	49.245	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.075	-0.033	50.305	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.042	0.040	45.081	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.005	-0.010	41.805	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.023	0.006	42.935	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.030	-0.004	37.145	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.851	0.916	37.287	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.028	-0.057	31.926	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.010	-0.001	32.830	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.039	0.019	31.569	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.023	0.012	28.749	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.020	0.013	28.033	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.050	-0.023	24.856	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.027	-0.023	28.026	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.020	0.006	31.556	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.044	0.016	34.611	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.023	-0.008	38.034	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.006	-0.007	39.789	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.796	-0.892	35.884	0.019	0.019	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.024	0.003	38.259	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.031	-0.002	40.453	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.007	-0.001	40.732	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.006	-0.001	35.254	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.808	0.906	39.247	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.017	0.029	41.908	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.009	-0.013	43.369	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.019	0.020	43.050	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.026	-0.025	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	HIS	0	0.048	0.029	44.361	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.021	0.007	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.047	-0.011	48.010	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.050	-0.031	50.962	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.855	-0.930	51.838	0.039	0.039	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.026	-0.006	53.354	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.885	0.936	54.829	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.018	0.019	50.590	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.003	-0.004	50.319	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.020	0.003	49.611	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.022	0.019	44.024	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.028	-0.009	42.333	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.027	0.018	39.564	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.018	0.008	35.856	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.817	-0.884	38.266	0.053	0.053	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.864	-0.917	37.406	0.044	0.044	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.022	-0.013	34.326	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.023	0.009	32.047	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.811	0.902	30.720	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.013	-0.018	26.165	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.034	-0.028	26.227	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.033	0.013	25.292	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.142	0.068	23.149	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.064	0.033	25.669	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.779	-0.851	28.692	0.027	0.027	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.008	0.001	24.502	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.758	-0.852	27.845	0.080	0.080	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.057	-0.020	30.114	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	CYS	0	-0.061	-0.015	30.534	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.037	0.003	27.007	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.028	-0.037	31.658	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.115	-0.059	34.670	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.009	0.004	33.120	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.054	0.003	31.052	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:1:MET)