FMO DATABASE

FMODB ID: K9Q83

Calculation Name: 2C7Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C7Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q56WD9

Base Structure: X-ray

Registration Date: 2023-06-26

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	390
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6308451.820441
FMO2-HF: Nuclear repulsion	6163086.345269
FMO2-HF: Total energy	-145365.475173
FMO2-MP2: Total energy	-145783.380654

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:38:ASP)

Summations of interaction energy for fragment #1(A:38:ASP)

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.
-80.151	-95.664	2.13	16.373	-2.992	0.006

Interaction energy analysis for fragmet #1(A:38:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.902

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	40	ALA	0	-0.079	-0.050	2.745	2.629	-14.415	0.096	17.894	-0.946	0.001
4	A	41	ALA	0	-0.018	-0.006	4.518	0.258	0.366	-0.001	-0.011	-0.097	0.000
5	A	42	TYR	0	0.004	-0.010	8.069	-1.989	-1.989	0.000	0.000	0.000	0.000
6	A	43	GLN	0	0.049	0.007	6.496	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	44	ARG	1	0.769	0.888	9.172	-18.561	-18.561	0.000	0.000	0.000	0.000
8	A	45	THR	0	0.042	-0.005	10.615	0.713	0.713	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.053	-0.008	12.993	-1.204	-1.204	0.000	0.000	0.000	0.000
10	A	47	LEU	0	0.050	0.020	13.901	0.420	0.420	0.000	0.000	0.000	0.000
11	A	48	TYR	0	-0.014	-0.036	17.514	-0.362	-0.362	0.000	0.000	0.000	0.000
12	A	49	GLY	0	-0.015	0.001	20.109	-0.716	-0.716	0.000	0.000	0.000	0.000
13	A	50	ASP	-1	-0.768	-0.881	21.909	12.964	12.964	0.000	0.000	0.000	0.000
14	A	51	ASP	-1	-0.843	-0.895	24.651	10.544	10.544	0.000	0.000	0.000	0.000
15	A	52	VAL	0	-0.014	0.011	23.828	-0.438	-0.438	0.000	0.000	0.000	0.000
16	A	53	VAL	0	0.009	0.007	24.946	0.417	0.417	0.000	0.000	0.000	0.000
17	A	54	ILE	0	-0.034	-0.019	23.510	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	55	VAL	0	0.031	0.006	27.848	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	56	ALA	0	0.026	0.015	30.500	-0.284	-0.284	0.000	0.000	0.000	0.000
20	A	57	ALA	0	-0.001	0.002	27.224	0.280	0.280	0.000	0.000	0.000	0.000
21	A	58	HIS	0	-0.028	-0.004	29.304	-0.284	-0.284	0.000	0.000	0.000	0.000
22	A	59	ARG	1	0.791	0.847	27.812	-9.672	-9.672	0.000	0.000	0.000	0.000
23	A	60	THR	0	0.023	0.032	30.774	-0.198	-0.198	0.000	0.000	0.000	0.000
24	A	61	PRO	0	-0.020	-0.007	31.820	0.264	0.264	0.000	0.000	0.000	0.000
25	A	62	LEU	0	-0.054	-0.012	27.051	0.055	0.055	0.000	0.000	0.000	0.000
26	A	63	CYS	0	-0.018	0.004	31.650	-0.200	-0.200	0.000	0.000	0.000	0.000
27	A	64	LYS	1	0.892	0.937	30.722	-9.249	-9.249	0.000	0.000	0.000	0.000
28	A	65	SER	0	0.035	-0.013	32.508	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	66	LYS	1	0.828	0.912	34.414	-8.722	-8.722	0.000	0.000	0.000	0.000
30	A	67	ARG	1	0.930	0.955	36.441	-7.415	-7.415	0.000	0.000	0.000	0.000
31	A	68	GLY	0	0.073	0.063	37.085	-0.114	-0.114	0.000	0.000	0.000	0.000
32	A	69	ASN	0	-0.041	-0.067	38.124	-0.297	-0.297	0.000	0.000	0.000	0.000
33	A	70	PHE	0	0.049	0.012	34.523	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	71	LYS	1	0.745	0.858	38.828	-6.832	-6.832	0.000	0.000	0.000	0.000
35	A	72	ASP	-1	-0.785	-0.862	40.333	6.783	6.783	0.000	0.000	0.000	0.000
36	A	73	THR	0	0.006	0.014	39.380	-0.147	-0.147	0.000	0.000	0.000	0.000
37	A	74	TYR	0	0.044	0.051	39.303	0.129	0.129	0.000	0.000	0.000	0.000
38	A	75	PRO	0	0.027	0.006	34.737	0.074	0.074	0.000	0.000	0.000	0.000
39	A	76	ASP	-1	-0.809	-0.910	36.075	7.732	7.732	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.872	-0.943	37.899	7.197	7.197	0.000	0.000	0.000	0.000
41	A	78	LEU	0	-0.087	-0.044	34.566	0.017	0.017	0.000	0.000	0.000	0.000
42	A	79	LEU	0	-0.012	-0.021	31.408	0.132	0.132	0.000	0.000	0.000	0.000
43	A	80	ALA	0	0.031	0.030	34.594	0.068	0.068	0.000	0.000	0.000	0.000
44	A	81	PRO	0	-0.009	-0.010	37.461	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	82	VAL	0	-0.017	-0.006	31.662	0.009	0.009	0.000	0.000	0.000	0.000
46	A	83	LEU	0	-0.031	-0.022	32.332	0.119	0.119	0.000	0.000	0.000	0.000
47	A	84	ARG	1	0.957	0.983	35.188	-7.324	-7.324	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.031	0.031	35.946	-0.087	-0.087	0.000	0.000	0.000	0.000
49	A	86	LEU	0	-0.079	-0.036	31.160	0.030	0.030	0.000	0.000	0.000	0.000
50	A	87	ILE	0	0.008	0.024	35.326	0.003	0.003	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.888	-0.967	38.448	7.291	7.291	0.000	0.000	0.000	0.000
52	A	89	LYS	1	0.828	0.918	35.823	-8.457	-8.457	0.000	0.000	0.000	0.000
53	A	90	THR	0	-0.048	-0.040	35.388	0.045	0.045	0.000	0.000	0.000	0.000
54	A	91	ASN	0	-0.056	-0.022	38.803	-0.157	-0.157	0.000	0.000	0.000	0.000
55	A	92	LEU	0	-0.006	0.025	36.172	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	93	ASN	0	0.059	0.035	40.363	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	94	PRO	0	0.060	0.016	39.313	0.182	0.182	0.000	0.000	0.000	0.000
58	A	95	SER	0	-0.054	-0.051	38.671	0.185	0.185	0.000	0.000	0.000	0.000
59	A	96	GLU	-1	-0.824	-0.908	38.304	7.735	7.735	0.000	0.000	0.000	0.000
60	A	97	VAL	0	-0.087	-0.031	33.113	0.250	0.250	0.000	0.000	0.000	0.000
61	A	98	GLY	0	0.024	0.005	33.509	-0.135	-0.135	0.000	0.000	0.000	0.000
62	A	99	ASP	-1	-0.777	-0.841	28.337	10.573	10.573	0.000	0.000	0.000	0.000
63	A	100	ILE	0	0.018	0.026	30.293	0.114	0.114	0.000	0.000	0.000	0.000
64	A	101	VAL	0	-0.012	0.012	24.569	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	102	VAL	0	0.010	-0.007	26.815	0.216	0.216	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.001	-0.022	24.124	0.153	0.153	0.000	0.000	0.000	0.000
67	A	104	THR	0	-0.061	-0.034	24.952	-0.288	-0.288	0.000	0.000	0.000	0.000
68	A	105	VAL	0	-0.039	-0.034	23.573	0.117	0.117	0.000	0.000	0.000	0.000
69	A	106	LEU	0	-0.017	-0.018	26.675	-0.144	-0.144	0.000	0.000	0.000	0.000
70	A	107	ALA	0	0.038	0.032	29.766	-0.208	-0.208	0.000	0.000	0.000	0.000
71	A	108	PRO	0	0.003	0.009	30.931	0.340	0.340	0.000	0.000	0.000	0.000
72	A	109	GLY	0	0.046	0.005	31.708	-0.214	-0.214	0.000	0.000	0.000	0.000
73	A	110	SER	0	0.017	0.005	32.485	0.210	0.210	0.000	0.000	0.000	0.000
74	A	111	GLN	0	-0.021	-0.020	35.050	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.824	0.906	25.537	-10.763	-10.763	0.000	0.000	0.000	0.000
76	A	113	ALA	0	0.047	0.020	32.324	0.017	0.017	0.000	0.000	0.000	0.000
77	A	114	SER	0	0.026	0.006	33.757	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	115	GLU	-1	-0.794	-0.877	34.331	8.445	8.445	0.000	0.000	0.000	0.000
79	A	116	CYS	0	-0.019	-0.009	31.780	0.039	0.039	0.000	0.000	0.000	0.000
80	A	117	ARG	1	0.907	0.942	33.726	-8.652	-8.652	0.000	0.000	0.000	0.000
81	A	118	MET	0	0.008	0.031	37.197	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	119	ALA	0	0.032	0.001	35.768	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.021	-0.014	35.957	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	121	PHE	0	0.012	0.015	37.757	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	122	TYR	0	0.009	-0.003	40.994	-0.142	-0.142	0.000	0.000	0.000	0.000
86	A	123	ALA	0	-0.101	-0.043	38.487	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	124	GLY	0	0.002	0.012	40.430	0.001	0.001	0.000	0.000	0.000	0.000
88	A	125	PHE	0	-0.033	-0.020	36.322	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	126	PRO	0	0.013	0.010	40.587	-0.097	-0.097	0.000	0.000	0.000	0.000
90	A	127	GLU	-1	-0.927	-0.976	40.642	6.980	6.980	0.000	0.000	0.000	0.000
91	A	128	THR	0	-0.028	-0.026	40.086	0.113	0.113	0.000	0.000	0.000	0.000
92	A	129	VAL	0	-0.034	0.011	35.621	0.161	0.161	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.007	0.015	33.976	0.000	0.000	0.000	0.000	0.000	0.000
94	A	131	VAL	0	0.010	0.001	32.332	0.216	0.216	0.000	0.000	0.000	0.000
95	A	132	ARG	1	0.789	0.851	25.719	-10.972	-10.972	0.000	0.000	0.000	0.000
96	A	133	THR	0	0.045	0.025	27.680	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	134	VAL	0	-0.022	-0.015	21.088	0.213	0.213	0.000	0.000	0.000	0.000
98	A	135	ASN	0	-0.030	0.001	23.157	-0.310	-0.310	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.894	0.930	15.474	-15.587	-15.587	0.000	0.000	0.000	0.000
100	A	137	GLN	0	0.063	0.053	22.111	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	138	CYS	0	-0.024	-0.008	20.596	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	139	SER	0	-0.032	-0.016	18.649	0.728	0.728	0.000	0.000	0.000	0.000
103	A	140	SER	0	0.034	0.009	18.117	-0.383	-0.383	0.000	0.000	0.000	0.000
104	A	141	GLY	0	0.048	0.019	19.945	-0.221	-0.221	0.000	0.000	0.000	0.000
105	A	142	LEU	0	0.052	0.017	15.090	-0.353	-0.353	0.000	0.000	0.000	0.000
106	A	143	GLN	0	-0.082	-0.053	16.693	0.708	0.708	0.000	0.000	0.000	0.000
107	A	144	ALA	0	0.029	0.027	18.561	-0.149	-0.149	0.000	0.000	0.000	0.000
108	A	145	VAL	0	0.011	0.005	20.785	-0.328	-0.328	0.000	0.000	0.000	0.000
109	A	146	ALA	0	0.012	0.018	17.565	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.753	-0.857	19.549	14.625	14.625	0.000	0.000	0.000	0.000
111	A	148	VAL	0	0.009	0.026	21.645	-0.257	-0.257	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.021	0.014	21.312	-0.288	-0.288	0.000	0.000	0.000	0.000
113	A	150	ALA	0	-0.047	-0.024	20.316	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	151	ALA	0	0.002	-0.002	22.259	-0.175	-0.175	0.000	0.000	0.000	0.000
115	A	152	ILE	0	0.001	0.014	25.806	-0.295	-0.295	0.000	0.000	0.000	0.000
116	A	153	LYS	1	0.768	0.874	22.348	-12.214	-12.214	0.000	0.000	0.000	0.000
117	A	154	ALA	0	-0.035	-0.006	25.047	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	155	GLY	0	-0.013	-0.002	26.640	-0.293	-0.293	0.000	0.000	0.000	0.000
119	A	156	PHE	0	-0.056	-0.029	26.182	-0.233	-0.233	0.000	0.000	0.000	0.000
120	A	157	TYR	0	-0.003	-0.037	27.885	-0.216	-0.216	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.787	-0.883	30.835	9.440	9.440	0.000	0.000	0.000	0.000
122	A	159	ILE	0	0.004	-0.002	31.678	0.198	0.198	0.000	0.000	0.000	0.000
123	A	160	GLY	0	0.032	0.032	29.503	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.009	-0.005	29.201	0.082	0.082	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.013	0.024	25.230	0.128	0.128	0.000	0.000	0.000	0.000
126	A	163	ALA	0	-0.018	-0.025	26.183	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	164	GLY	0	0.012	0.002	25.919	0.425	0.425	0.000	0.000	0.000	0.000
128	A	165	LEU	0	0.010	0.001	27.071	-0.279	-0.279	0.000	0.000	0.000	0.000
129	A	166	GLU	-1	-0.718	-0.840	26.719	10.886	10.886	0.000	0.000	0.000	0.000
130	A	167	SER	0	0.060	-0.001	30.320	-0.225	-0.225	0.000	0.000	0.000	0.000
131	A	168	MET	0	-0.054	-0.035	31.434	0.034	0.034	0.000	0.000	0.000	0.000
132	A	169	THR	0	-0.043	-0.001	35.105	-0.150	-0.150	0.000	0.000	0.000	0.000
133	A	170	THR	0	0.012	-0.024	37.357	0.286	0.286	0.000	0.000	0.000	0.000
134	A	171	ASN	0	-0.028	-0.021	39.696	-0.287	-0.287	0.000	0.000	0.000	0.000
135	A	172	PRO	0	0.006	0.025	42.225	0.059	0.059	0.000	0.000	0.000	0.000
136	A	185	LYS	1	0.846	0.914	32.938	-8.585	-8.585	0.000	0.000	0.000	0.000
137	A	186	PHE	0	0.031	-0.001	31.606	0.308	0.308	0.000	0.000	0.000	0.000
138	A	187	ALA	0	0.027	0.013	31.417	0.232	0.232	0.000	0.000	0.000	0.000
139	A	188	GLN	0	-0.035	-0.023	27.847	0.459	0.459	0.000	0.000	0.000	0.000
140	A	189	ALA	0	0.030	0.003	27.302	0.399	0.399	0.000	0.000	0.000	0.000
141	A	190	GLN	0	0.002	-0.001	26.551	0.606	0.606	0.000	0.000	0.000	0.000
142	A	191	ASN	0	-0.014	-0.009	24.946	0.277	0.277	0.000	0.000	0.000	0.000
143	A	193	LEU	0	0.020	0.001	21.839	0.622	0.622	0.000	0.000	0.000	0.000
144	A	194	LEU	0	0.001	0.005	22.839	0.290	0.290	0.000	0.000	0.000	0.000
145	A	195	PRO	0	0.025	0.016	21.153	0.239	0.239	0.000	0.000	0.000	0.000
146	A	196	MET	0	-0.017	0.014	16.251	0.948	0.948	0.000	0.000	0.000	0.000
147	A	197	GLY	0	0.008	0.015	18.611	0.703	0.703	0.000	0.000	0.000	0.000
148	A	198	VAL	0	0.008	-0.007	20.878	0.182	0.182	0.000	0.000	0.000	0.000
149	A	199	THR	0	-0.001	-0.009	16.169	0.163	0.163	0.000	0.000	0.000	0.000
150	A	200	SER	0	-0.019	-0.024	15.884	0.951	0.951	0.000	0.000	0.000	0.000
151	A	201	GLU	-1	-0.816	-0.893	16.944	12.363	12.363	0.000	0.000	0.000	0.000
152	A	202	ASN	0	-0.004	-0.008	18.764	-0.371	-0.371	0.000	0.000	0.000	0.000
153	A	203	VAL	0	-0.013	0.004	12.442	0.150	0.150	0.000	0.000	0.000	0.000
154	A	204	ALA	0	-0.008	-0.007	15.439	0.516	0.516	0.000	0.000	0.000	0.000
155	A	205	GLN	0	0.009	0.001	17.251	-0.106	-0.106	0.000	0.000	0.000	0.000
156	A	206	ARG	1	0.876	0.938	14.285	-20.162	-20.162	0.000	0.000	0.000	0.000
157	A	207	PHE	0	-0.035	-0.036	11.933	0.472	0.472	0.000	0.000	0.000	0.000
158	A	208	GLY	0	0.017	0.029	15.293	0.279	0.279	0.000	0.000	0.000	0.000
159	A	209	VAL	0	-0.033	0.004	15.119	-0.273	-0.273	0.000	0.000	0.000	0.000
160	A	210	SER	0	0.032	0.015	18.083	-0.622	-0.622	0.000	0.000	0.000	0.000
161	A	211	ARG	1	0.868	0.903	21.877	-10.121	-10.121	0.000	0.000	0.000	0.000
162	A	212	GLN	0	0.034	0.008	24.604	0.201	0.201	0.000	0.000	0.000	0.000
163	A	213	GLU	-1	-0.776	-0.879	18.492	15.069	15.069	0.000	0.000	0.000	0.000
164	A	214	GLN	0	0.007	0.010	20.181	0.485	0.485	0.000	0.000	0.000	0.000
165	A	215	ASP	-1	-0.820	-0.902	22.073	10.563	10.563	0.000	0.000	0.000	0.000
166	A	216	GLN	0	-0.024	-0.029	23.828	-0.545	-0.545	0.000	0.000	0.000	0.000
167	A	217	ALA	0	0.031	0.019	20.708	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	218	ALA	0	0.044	0.016	22.627	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	219	VAL	0	-0.053	-0.029	25.296	-0.336	-0.336	0.000	0.000	0.000	0.000
170	A	220	ASP	-1	-0.796	-0.880	23.884	11.330	11.330	0.000	0.000	0.000	0.000
171	A	221	SER	0	-0.049	-0.040	23.596	-0.277	-0.277	0.000	0.000	0.000	0.000
172	A	222	HIS	0	0.061	0.021	25.305	-0.362	-0.362	0.000	0.000	0.000	0.000
173	A	223	ARG	1	0.850	0.921	26.278	-10.816	-10.816	0.000	0.000	0.000	0.000
174	A	224	LYS	1	0.883	0.948	21.800	-12.926	-12.926	0.000	0.000	0.000	0.000
175	A	225	ALA	0	0.077	0.049	27.886	-0.143	-0.143	0.000	0.000	0.000	0.000
176	A	226	ALA	0	-0.054	-0.017	29.265	-0.294	-0.294	0.000	0.000	0.000	0.000
177	A	227	ALA	0	-0.005	-0.001	30.944	-0.239	-0.239	0.000	0.000	0.000	0.000
178	A	228	ALA	0	0.014	0.006	29.329	-0.181	-0.181	0.000	0.000	0.000	0.000
179	A	229	THR	0	-0.038	-0.041	31.485	-0.206	-0.206	0.000	0.000	0.000	0.000
180	A	230	ALA	0	-0.055	-0.027	34.113	-0.234	-0.234	0.000	0.000	0.000	0.000
181	A	231	ALA	0	-0.007	0.006	33.965	-0.221	-0.221	0.000	0.000	0.000	0.000
182	A	232	GLY	0	-0.054	-0.028	36.077	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	233	LYS	1	0.862	0.919	28.554	-10.223	-10.223	0.000	0.000	0.000	0.000
184	A	234	PHE	0	0.014	0.001	27.606	0.187	0.187	0.000	0.000	0.000	0.000
185	A	235	LYS	1	0.932	0.965	32.337	-7.701	-7.701	0.000	0.000	0.000	0.000
186	A	236	ASP	-1	-0.874	-0.921	32.514	8.811	8.811	0.000	0.000	0.000	0.000
187	A	237	GLU	-1	-0.792	-0.883	28.141	10.490	10.490	0.000	0.000	0.000	0.000
188	A	238	ILE	0	-0.036	-0.008	31.716	0.014	0.014	0.000	0.000	0.000	0.000
189	A	239	ILE	0	-0.029	-0.008	33.756	-0.220	-0.220	0.000	0.000	0.000	0.000
190	A	240	PRO	0	0.000	-0.021	36.408	0.060	0.060	0.000	0.000	0.000	0.000
191	A	241	VAL	0	-0.012	0.007	37.127	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	242	LYS	1	0.951	0.987	40.079	-6.765	-6.765	0.000	0.000	0.000	0.000
193	A	243	THR	0	-0.023	-0.051	41.478	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	244	LYS	1	0.844	0.936	44.342	-6.725	-6.725	0.000	0.000	0.000	0.000
195	A	245	LEU	0	-0.030	-0.009	43.106	0.147	0.147	0.000	0.000	0.000	0.000
196	A	246	VAL	0	0.021	0.025	46.362	-0.134	-0.134	0.000	0.000	0.000	0.000
197	A	247	ASP	-1	-0.782	-0.864	47.174	6.210	6.210	0.000	0.000	0.000	0.000
198	A	248	PRO	0	-0.043	-0.037	45.845	-0.076	-0.076	0.000	0.000	0.000	0.000
199	A	249	LYS	1	0.803	0.891	48.806	-6.024	-6.024	0.000	0.000	0.000	0.000
200	A	250	THR	0	-0.001	-0.022	51.958	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	251	GLY	0	0.010	0.014	51.851	-0.081	-0.081	0.000	0.000	0.000	0.000
202	A	252	ASP	-1	-0.888	-0.930	52.860	5.530	5.530	0.000	0.000	0.000	0.000
203	A	253	GLU	-1	-0.863	-0.942	49.276	6.411	6.411	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.946	0.975	49.975	-6.075	-6.075	0.000	0.000	0.000	0.000
205	A	255	PRO	0	-0.016	-0.023	48.625	0.148	0.148	0.000	0.000	0.000	0.000
206	A	256	ILE	0	-0.035	-0.019	43.636	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	257	THR	0	0.027	0.011	42.331	0.044	0.044	0.000	0.000	0.000	0.000
208	A	258	VAL	0	-0.009	0.009	37.800	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	259	SER	0	0.022	-0.012	38.227	0.063	0.063	0.000	0.000	0.000	0.000
210	A	260	VAL	0	0.003	-0.003	35.688	0.161	0.161	0.000	0.000	0.000	0.000
211	A	261	ASP	-1	-0.712	-0.811	30.862	9.470	9.470	0.000	0.000	0.000	0.000
212	A	262	ASP	-1	-0.762	-0.860	33.512	8.321	8.321	0.000	0.000	0.000	0.000
213	A	263	GLY	0	-0.032	-0.008	32.124	-0.154	-0.154	0.000	0.000	0.000	0.000
214	A	264	ILE	0	0.058	0.039	30.658	0.094	0.094	0.000	0.000	0.000	0.000
215	A	265	ARG	1	0.785	0.877	32.086	-8.739	-8.739	0.000	0.000	0.000	0.000
216	A	266	PRO	0	0.065	0.029	33.312	0.152	0.152	0.000	0.000	0.000	0.000
217	A	267	THR	0	-0.017	0.002	34.782	0.063	0.063	0.000	0.000	0.000	0.000
218	A	268	THR	0	-0.060	-0.036	29.960	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	269	THR	0	0.036	0.018	32.430	0.082	0.082	0.000	0.000	0.000	0.000
220	A	270	LEU	0	0.079	0.020	27.839	0.037	0.037	0.000	0.000	0.000	0.000
221	A	271	ALA	0	0.005	0.011	31.512	0.008	0.008	0.000	0.000	0.000	0.000
222	A	272	SER	0	-0.021	-0.019	33.520	-0.092	-0.092	0.000	0.000	0.000	0.000
223	A	273	LEU	0	0.005	0.012	27.930	-0.098	-0.098	0.000	0.000	0.000	0.000
224	A	274	GLY	0	0.030	0.028	31.323	0.141	0.141	0.000	0.000	0.000	0.000
225	A	275	LYS	1	0.918	0.958	32.582	-7.730	-7.730	0.000	0.000	0.000	0.000
226	A	276	LEU	0	-0.065	-0.009	31.016	-0.184	-0.184	0.000	0.000	0.000	0.000
227	A	277	LYS	1	0.982	0.973	32.111	-7.719	-7.719	0.000	0.000	0.000	0.000
228	A	278	PRO	0	0.000	0.005	28.750	0.070	0.070	0.000	0.000	0.000	0.000
229	A	279	VAL	0	-0.040	-0.019	27.039	-0.277	-0.277	0.000	0.000	0.000	0.000
230	A	280	PHE	0	-0.046	-0.002	23.207	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	281	LYS	1	0.910	0.967	23.216	-12.508	-12.508	0.000	0.000	0.000	0.000
232	A	282	LYS	1	0.859	0.911	29.356	-9.686	-9.686	0.000	0.000	0.000	0.000
233	A	283	ASP	-1	-0.825	-0.907	29.504	10.022	10.022	0.000	0.000	0.000	0.000
234	A	284	GLY	0	-0.006	0.010	25.952	0.362	0.362	0.000	0.000	0.000	0.000
235	A	285	THR	0	-0.012	-0.023	21.903	-0.394	-0.394	0.000	0.000	0.000	0.000
236	A	286	THR	0	-0.017	-0.027	22.798	0.059	0.059	0.000	0.000	0.000	0.000
237	A	287	THR	0	0.000	0.001	24.765	-0.471	-0.471	0.000	0.000	0.000	0.000
238	A	288	ALA	0	-0.005	-0.004	26.854	0.242	0.242	0.000	0.000	0.000	0.000
239	A	289	GLY	0	-0.001	-0.006	28.814	-0.068	-0.068	0.000	0.000	0.000	0.000
240	A	290	ASN	0	-0.044	-0.022	23.855	0.246	0.246	0.000	0.000	0.000	0.000
241	A	291	SER	0	0.000	-0.023	22.968	0.565	0.565	0.000	0.000	0.000	0.000
242	A	292	SER	0	-0.001	0.008	22.675	-0.468	-0.468	0.000	0.000	0.000	0.000
243	A	293	GLN	0	-0.024	-0.014	25.166	-0.128	-0.128	0.000	0.000	0.000	0.000
244	A	294	VAL	0	0.007	0.000	27.766	0.124	0.124	0.000	0.000	0.000	0.000
245	A	295	SER	0	-0.045	-0.022	28.801	-0.352	-0.352	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.796	-0.846	30.013	8.921	8.921	0.000	0.000	0.000	0.000
247	A	297	GLY	0	0.035	-0.004	31.219	-0.050	-0.050	0.000	0.000	0.000	0.000
248	A	298	ALA	0	0.004	0.006	30.050	0.177	0.177	0.000	0.000	0.000	0.000
249	A	299	GLY	0	0.018	0.010	27.864	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	300	ALA	0	-0.030	-0.020	28.481	0.081	0.081	0.000	0.000	0.000	0.000
251	A	301	VAL	0	0.013	-0.002	24.639	-0.067	-0.067	0.000	0.000	0.000	0.000
252	A	302	LEU	0	0.025	0.016	27.863	0.072	0.072	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.028	-0.021	23.901	0.194	0.194	0.000	0.000	0.000	0.000
254	A	304	MET	0	0.030	0.008	28.329	-0.391	-0.391	0.000	0.000	0.000	0.000
255	A	305	LYS	1	0.913	0.951	29.182	-9.042	-9.042	0.000	0.000	0.000	0.000
256	A	306	ARG	1	0.814	0.874	26.370	-11.357	-11.357	0.000	0.000	0.000	0.000
257	A	307	SER	0	0.014	-0.003	30.924	-0.218	-0.218	0.000	0.000	0.000	0.000
258	A	308	VAL	0	0.022	0.011	33.488	-0.287	-0.287	0.000	0.000	0.000	0.000
259	A	309	ALA	0	0.060	0.019	33.122	-0.220	-0.220	0.000	0.000	0.000	0.000
260	A	310	MET	0	-0.054	-0.018	33.954	-0.237	-0.237	0.000	0.000	0.000	0.000
261	A	311	GLN	0	-0.021	-0.014	36.682	-0.119	-0.119	0.000	0.000	0.000	0.000
262	A	312	LYS	1	0.836	0.913	37.511	-8.167	-8.167	0.000	0.000	0.000	0.000
263	A	313	GLY	0	-0.011	0.023	39.439	-0.150	-0.150	0.000	0.000	0.000	0.000
264	A	314	LEU	0	-0.040	-0.023	35.703	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	315	PRO	0	-0.008	-0.010	35.041	0.204	0.204	0.000	0.000	0.000	0.000
266	A	316	VAL	0	0.000	0.004	28.867	0.128	0.128	0.000	0.000	0.000	0.000
267	A	317	LEU	0	-0.025	-0.010	27.962	0.003	0.003	0.000	0.000	0.000	0.000
268	A	318	GLY	0	0.010	-0.005	25.448	0.224	0.224	0.000	0.000	0.000	0.000
269	A	319	VAL	0	-0.024	0.006	23.279	-0.328	-0.328	0.000	0.000	0.000	0.000
270	A	320	PHE	0	-0.005	-0.007	17.345	0.601	0.601	0.000	0.000	0.000	0.000
271	A	321	ARG	1	0.926	0.974	17.868	-15.702	-15.702	0.000	0.000	0.000	0.000
272	A	322	THR	0	-0.007	-0.016	13.233	-0.371	-0.371	0.000	0.000	0.000	0.000
273	A	323	PHE	0	0.009	0.003	14.082	-0.173	-0.173	0.000	0.000	0.000	0.000
274	A	324	ALA	0	0.011	0.009	9.066	0.344	0.344	0.000	0.000	0.000	0.000
275	A	325	ALA	0	-0.044	-0.021	10.465	-0.586	-0.586	0.000	0.000	0.000	0.000
276	A	326	VAL	0	0.012	0.012	5.231	0.365	0.365	0.000	0.000	0.000	0.000
277	A	327	GLY	0	0.004	0.016	8.098	-2.185	-2.185	0.000	0.000	0.000	0.000
278	A	328	VAL	0	-0.002	-0.009	6.297	3.526	3.526	0.000	0.000	0.000	0.000
279	A	329	ASP	-1	-0.770	-0.898	7.154	25.371	25.371	0.000	0.000	0.000	0.000
280	A	330	PRO	0	0.007	-0.019	9.047	-1.308	-1.308	0.000	0.000	0.000	0.000
281	A	331	ALA	0	-0.010	0.009	12.450	-1.559	-1.559	0.000	0.000	0.000	0.000
282	A	332	ILE	0	-0.082	-0.034	9.180	-1.462	-1.462	0.000	0.000	0.000	0.000
283	A	333	MET	0	-0.025	0.032	10.754	0.736	0.736	0.000	0.000	0.000	0.000
284	A	334	GLY	0	0.002	-0.023	12.968	-0.469	-0.469	0.000	0.000	0.000	0.000
285	A	335	ILE	0	0.020	0.010	7.190	-0.910	-0.910	0.000	0.000	0.000	0.000
286	A	336	GLY	0	0.041	0.017	8.256	1.870	1.870	0.000	0.000	0.000	0.000
287	A	337	PRO	0	0.031	-0.007	7.808	2.602	2.602	0.000	0.000	0.000	0.000
288	A	338	ALA	0	0.009	0.001	6.029	0.913	0.913	0.000	0.000	0.000	0.000
289	A	339	VAL	0	-0.012	0.006	2.142	2.802	3.243	2.004	-1.240	-1.206	0.003
290	A	340	ALA	0	-0.003	-0.014	4.186	4.052	4.316	-0.001	-0.018	-0.246	0.000
291	A	341	ILE	0	0.019	0.013	6.966	-1.424	-1.424	0.000	0.000	0.000	0.000
292	A	342	PRO	0	0.038	0.024	3.424	-2.782	-2.127	0.033	-0.246	-0.442	0.002
293	A	343	ALA	0	-0.033	-0.003	5.000	-1.715	-1.715	0.000	0.000	0.000	0.000
294	A	344	ALA	0	0.012	-0.001	6.386	-2.869	-2.869	0.000	0.000	0.000	0.000
295	A	345	VAL	0	0.022	0.013	9.174	-2.245	-2.245	0.000	0.000	0.000	0.000
296	A	346	LYS	1	1.020	1.013	6.211	-40.749	-40.749	0.000	0.000	0.000	0.000
297	A	347	ALA	0	-0.066	-0.032	9.152	-1.912	-1.912	0.000	0.000	0.000	0.000
298	A	348	ALA	0	-0.082	-0.035	11.310	-1.741	-1.741	0.000	0.000	0.000	0.000
299	A	349	GLY	0	-0.037	-0.019	12.761	-1.389	-1.389	0.000	0.000	0.000	0.000
300	A	350	LEU	0	-0.072	-0.021	12.828	-0.965	-0.965	0.000	0.000	0.000	0.000
301	A	351	GLU	-1	-0.892	-0.950	10.800	29.202	29.202	0.000	0.000	0.000	0.000
302	A	352	LEU	0	-0.057	-0.061	7.398	-0.711	-0.711	0.000	0.000	0.000	0.000
303	A	353	ASP	-1	-0.921	-0.963	11.568	18.611	18.611	0.000	0.000	0.000	0.000
304	A	354	ASP	-1	-0.871	-0.920	14.825	17.169	17.169	0.000	0.000	0.000	0.000
305	A	355	ILE	0	-0.109	-0.051	13.246	-0.885	-0.885	0.000	0.000	0.000	0.000
306	A	356	ASP	-1	-0.791	-0.887	16.351	13.960	13.960	0.000	0.000	0.000	0.000
307	A	357	LEU	0	-0.069	-0.056	18.730	-0.543	-0.543	0.000	0.000	0.000	0.000
308	A	358	PHE	0	0.026	0.001	11.735	0.721	0.721	0.000	0.000	0.000	0.000
309	A	359	GLU	-1	-0.821	-0.898	16.675	12.335	12.335	0.000	0.000	0.000	0.000
310	A	360	ILE	0	0.006	0.004	12.105	0.812	0.812	0.000	0.000	0.000	0.000
311	A	361	ASN	0	0.004	-0.010	15.611	-1.284	-1.284	0.000	0.000	0.000	0.000
312	A	362	GLU	-1	-0.768	-0.842	16.599	13.419	13.419	0.000	0.000	0.000	0.000
313	A	363	ALA	0	-0.015	0.006	18.526	-0.698	-0.698	0.000	0.000	0.000	0.000
314	A	364	PHE	0	0.027	-0.005	18.633	-0.740	-0.740	0.000	0.000	0.000	0.000
315	A	365	ALA	0	0.068	0.037	18.190	0.683	0.683	0.000	0.000	0.000	0.000
316	A	366	SER	0	-0.015	0.001	17.757	0.618	0.618	0.000	0.000	0.000	0.000
317	A	367	GLN	0	0.034	-0.010	13.535	0.088	0.088	0.000	0.000	0.000	0.000
318	A	368	PHE	0	0.003	0.010	13.196	1.218	1.218	0.000	0.000	0.000	0.000
319	A	369	VAL	0	-0.005	-0.004	14.010	0.727	0.727	0.000	0.000	0.000	0.000
320	A	370	TYR	0	0.027	0.011	8.162	1.488	1.488	0.000	0.000	0.000	0.000
321	A	371	CYS	0	-0.076	-0.035	9.211	1.647	1.647	0.000	0.000	0.000	0.000
322	A	372	ARG	1	0.889	0.934	9.593	-14.653	-14.653	0.000	0.000	0.000	0.000
323	A	373	ASN	0	0.003	-0.008	11.964	0.234	0.234	0.000	0.000	0.000	0.000
324	A	374	LYS	1	0.893	0.958	4.752	-38.744	-38.681	-0.001	-0.006	-0.055	0.000
325	A	375	LEU	0	-0.047	-0.030	4.888	2.209	2.209	0.000	0.000	0.000	0.000
326	A	376	GLY	0	0.016	0.035	8.411	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	377	LEU	0	-0.038	-0.011	10.359	-0.688	-0.688	0.000	0.000	0.000	0.000
328	A	378	ASP	-1	-0.760	-0.879	13.447	13.743	13.743	0.000	0.000	0.000	0.000
329	A	379	PRO	0	-0.035	-0.039	17.207	-0.068	-0.068	0.000	0.000	0.000	0.000
330	A	380	GLU	-1	-0.951	-0.966	18.644	11.519	11.519	0.000	0.000	0.000	0.000
331	A	381	LYS	1	0.851	0.929	17.638	-15.636	-15.636	0.000	0.000	0.000	0.000
332	A	382	ILE	0	-0.003	0.001	14.858	0.346	0.346	0.000	0.000	0.000	0.000
333	A	383	ASN	0	-0.029	-0.029	18.450	-0.261	-0.261	0.000	0.000	0.000	0.000
334	A	384	VAL	0	0.009	0.005	20.832	-0.538	-0.538	0.000	0.000	0.000	0.000
335	A	385	ASN	0	-0.052	-0.035	23.665	-0.583	-0.583	0.000	0.000	0.000	0.000
336	A	386	GLY	0	0.014	0.011	24.547	-0.435	-0.435	0.000	0.000	0.000	0.000
337	A	387	GLY	0	0.049	0.016	22.177	0.372	0.372	0.000	0.000	0.000	0.000
338	A	388	ALA	0	-0.034	-0.015	22.145	-0.509	-0.509	0.000	0.000	0.000	0.000
339	A	389	MET	0	-0.026	0.001	21.177	-0.443	-0.443	0.000	0.000	0.000	0.000
340	A	390	ALA	0	-0.039	-0.004	25.059	-0.448	-0.448	0.000	0.000	0.000	0.000
341	A	391	ILE	0	-0.030	-0.032	25.819	-0.402	-0.402	0.000	0.000	0.000	0.000
342	A	392	GLY	0	-0.004	0.002	27.039	-0.268	-0.268	0.000	0.000	0.000	0.000
343	A	393	HIS	0	0.014	-0.001	21.059	0.226	0.226	0.000	0.000	0.000	0.000
344	A	394	PRO	0	-0.005	0.017	24.598	-0.177	-0.177	0.000	0.000	0.000	0.000
345	A	395	LEU	0	0.000	-0.029	23.570	0.062	0.062	0.000	0.000	0.000	0.000
346	A	396	GLY	0	0.017	0.029	22.977	0.553	0.553	0.000	0.000	0.000	0.000
347	A	397	ALA	0	-0.010	0.000	24.040	0.152	0.152	0.000	0.000	0.000	0.000
348	A	398	THR	0	-0.056	-0.050	20.394	-0.086	-0.086	0.000	0.000	0.000	0.000
349	A	399	GLY	0	0.013	-0.008	20.123	0.227	0.227	0.000	0.000	0.000	0.000
350	A	400	ALA	0	0.007	0.006	21.070	0.121	0.121	0.000	0.000	0.000	0.000
351	A	401	ARG	1	0.845	0.921	22.131	-12.392	-12.392	0.000	0.000	0.000	0.000
352	A	402	CYS	0	-0.046	-0.037	19.957	-0.149	-0.149	0.000	0.000	0.000	0.000
353	A	403	VAL	0	-0.004	0.010	20.678	0.131	0.131	0.000	0.000	0.000	0.000
354	A	404	ALA	0	0.019	0.011	22.460	-0.118	-0.118	0.000	0.000	0.000	0.000
355	A	405	THR	0	-0.041	-0.038	23.730	-0.151	-0.151	0.000	0.000	0.000	0.000
356	A	406	LEU	0	-0.018	0.006	18.801	-0.221	-0.221	0.000	0.000	0.000	0.000
357	A	407	LEU	0	0.038	0.012	22.764	-0.244	-0.244	0.000	0.000	0.000	0.000
358	A	408	HIS	0	0.003	-0.007	25.071	-0.361	-0.361	0.000	0.000	0.000	0.000
359	A	409	GLU	-1	-0.718	-0.827	24.845	10.232	10.232	0.000	0.000	0.000	0.000
360	A	410	MET	0	-0.005	-0.006	21.681	-0.066	-0.066	0.000	0.000	0.000	0.000
361	A	411	LYS	1	0.892	0.965	25.657	-9.398	-9.398	0.000	0.000	0.000	0.000
362	A	412	ARG	1	0.821	0.910	28.663	-10.146	-10.146	0.000	0.000	0.000	0.000
363	A	413	ARG	1	0.898	0.938	24.389	-11.847	-11.847	0.000	0.000	0.000	0.000
364	A	414	GLY	0	0.009	0.027	28.996	-0.111	-0.111	0.000	0.000	0.000	0.000
365	A	415	LYS	1	0.812	0.853	28.095	-9.400	-9.400	0.000	0.000	0.000	0.000
366	A	416	ASP	-1	-0.889	-0.926	26.759	10.839	10.839	0.000	0.000	0.000	0.000
367	A	417	CYS	0	-0.063	0.000	23.345	0.569	0.569	0.000	0.000	0.000	0.000
368	A	418	ARG	1	0.871	0.918	22.213	-13.611	-13.611	0.000	0.000	0.000	0.000
369	A	419	PHE	0	0.013	-0.009	17.609	0.047	0.047	0.000	0.000	0.000	0.000
370	A	420	GLY	0	0.024	0.005	18.165	-0.131	-0.131	0.000	0.000	0.000	0.000
371	A	421	VAL	0	0.013	0.006	11.920	0.490	0.490	0.000	0.000	0.000	0.000
372	A	422	VAL	0	-0.011	0.011	15.387	-0.641	-0.641	0.000	0.000	0.000	0.000
373	A	423	SER	0	-0.038	-0.045	11.258	1.435	1.435	0.000	0.000	0.000	0.000
374	A	424	MET	0	-0.029	-0.010	13.242	-1.415	-1.415	0.000	0.000	0.000	0.000
375	A	425	CYS	0	-0.007	0.007	12.812	1.488	1.488	0.000	0.000	0.000	0.000
376	A	426	ILE	0	-0.050	-0.018	13.543	-1.209	-1.209	0.000	0.000	0.000	0.000
377	A	427	GLY	0	0.055	0.022	15.092	0.144	0.144	0.000	0.000	0.000	0.000
378	A	428	THR	0	0.022	-0.013	14.656	0.843	0.843	0.000	0.000	0.000	0.000
379	A	429	GLY	0	0.085	0.038	12.689	0.977	0.977	0.000	0.000	0.000	0.000
380	A	430	MET	0	-0.029	-0.003	10.328	0.534	0.534	0.000	0.000	0.000	0.000
381	A	431	GLY	0	0.021	0.013	9.195	-0.905	-0.905	0.000	0.000	0.000	0.000
382	A	432	ALA	0	-0.066	-0.023	10.091	0.457	0.457	0.000	0.000	0.000	0.000
383	A	433	ALA	0	0.021	0.018	10.407	-0.222	-0.222	0.000	0.000	0.000	0.000
384	A	434	ALA	0	-0.011	-0.001	12.178	0.223	0.223	0.000	0.000	0.000	0.000
385	A	435	VAL	0	0.050	0.034	13.430	-0.055	-0.055	0.000	0.000	0.000	0.000
386	A	436	PHE	0	-0.012	-0.030	15.955	-0.684	-0.684	0.000	0.000	0.000	0.000
387	A	437	GLU	-1	-0.770	-0.867	19.473	13.903	13.903	0.000	0.000	0.000	0.000
388	A	438	ARG	1	0.809	0.911	22.005	-10.952	-10.952	0.000	0.000	0.000	0.000
389	A	439	GLY	0	-0.007	0.013	25.246	-0.034	-0.034	0.000	0.000	0.000	0.000
390	A	440	ASP	-1	-0.858	-0.917	28.365	9.584	9.584	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ASP)