FMO DATABASE

FMODB ID: 1NZLZ

Calculation Name: 4N7R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N7R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LU39

Base Structure: X-ray

Registration Date: 2023-09-24

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	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6374508.30826
FMO2-HF: Nuclear repulsion	6215180.20979
FMO2-HF: Total energy	-159328.098471
FMO2-MP2: Total energy	-159782.863565

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:94:ARG)

Summations of interaction energy for fragment #1(A:94:ARG)

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.
-14.905	-11.677	0.009	-1.689	-1.546	0

Interaction energy analysis for fragmet #1(A:94:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.004 / q_NPA : 0.995

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	96	SER	0	-0.039	-0.018	3.447	-2.357	-0.206	-0.006	-1.159	-0.986	0.004
4	A	97	ILE	0	0.030	0.022	5.828	1.638	1.638	0.000	0.000	0.000	0.000
5	A	98	VAL	0	-0.039	-0.022	8.883	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	99	VAL	0	0.003	0.021	11.826	0.591	0.591	0.000	0.000	0.000	0.000
7	A	100	ILE	0	-0.001	-0.010	14.995	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	101	GLY	0	0.029	0.008	18.068	0.297	0.297	0.000	0.000	0.000	0.000
9	A	102	LEU	0	-0.024	0.005	21.670	0.060	0.060	0.000	0.000	0.000	0.000
10	A	103	SER	0	0.041	0.008	25.115	0.164	0.164	0.000	0.000	0.000	0.000
11	A	104	ILE	0	0.025	0.009	26.917	0.085	0.085	0.000	0.000	0.000	0.000
12	A	105	HIS	1	0.823	0.887	26.718	10.279	10.279	0.000	0.000	0.000	0.000
13	A	106	THR	0	0.020	0.024	25.313	0.201	0.201	0.000	0.000	0.000	0.000
14	A	107	ALA	0	0.000	0.002	28.618	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	108	PRO	0	0.041	0.043	30.564	0.035	0.035	0.000	0.000	0.000	0.000
16	A	109	VAL	0	0.084	0.027	33.168	-0.263	-0.263	0.000	0.000	0.000	0.000
17	A	110	GLU	-1	-0.799	-0.881	34.829	-7.966	-7.966	0.000	0.000	0.000	0.000
18	A	111	MET	0	-0.125	-0.037	28.806	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	112	ARG	1	0.787	0.843	29.054	8.969	8.969	0.000	0.000	0.000	0.000
20	A	113	GLU	-1	-0.781	-0.882	30.617	-8.253	-8.253	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.937	0.979	32.063	8.823	8.823	0.000	0.000	0.000	0.000
22	A	115	LEU	0	-0.035	-0.023	25.237	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	116	ALA	0	-0.014	0.013	27.740	-0.360	-0.360	0.000	0.000	0.000	0.000
24	A	117	ILE	0	0.021	0.004	25.082	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	118	PRO	0	0.061	0.038	28.602	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	119	GLU	-1	-0.841	-0.931	28.987	-9.428	-9.428	0.000	0.000	0.000	0.000
27	A	120	ALA	0	-0.013	-0.007	29.187	-0.255	-0.255	0.000	0.000	0.000	0.000
28	A	121	GLU	-1	-0.851	-0.910	29.454	-9.645	-9.645	0.000	0.000	0.000	0.000
29	A	122	TRP	0	-0.041	-0.031	24.749	-0.432	-0.432	0.000	0.000	0.000	0.000
30	A	123	PRO	0	0.026	0.000	24.352	-0.510	-0.510	0.000	0.000	0.000	0.000
31	A	124	ARG	1	0.823	0.901	24.216	10.246	10.246	0.000	0.000	0.000	0.000
32	A	125	ALA	0	0.037	0.015	23.639	-0.307	-0.307	0.000	0.000	0.000	0.000
33	A	126	ILE	0	-0.035	-0.013	19.019	-0.564	-0.564	0.000	0.000	0.000	0.000
34	A	127	ALA	0	0.001	-0.001	19.521	-0.710	-0.710	0.000	0.000	0.000	0.000
35	A	128	GLU	-1	-0.799	-0.879	20.279	-12.245	-12.245	0.000	0.000	0.000	0.000
36	A	129	LEU	0	-0.031	-0.011	17.613	-0.561	-0.561	0.000	0.000	0.000	0.000
37	A	130	CYS	0	-0.051	-0.015	15.010	-0.669	-0.669	0.000	0.000	0.000	0.000
38	A	131	GLY	0	-0.008	0.019	15.978	-0.542	-0.542	0.000	0.000	0.000	0.000
39	A	132	LEU	0	-0.082	-0.032	15.792	0.060	0.060	0.000	0.000	0.000	0.000
40	A	133	ASN	0	-0.033	-0.026	13.858	-0.378	-0.378	0.000	0.000	0.000	0.000
41	A	134	HIS	0	-0.082	-0.065	9.135	-3.090	-3.090	0.000	0.000	0.000	0.000
42	A	135	ILE	0	-0.072	-0.022	9.985	-2.089	-2.089	0.000	0.000	0.000	0.000
43	A	136	GLU	-1	-0.863	-0.926	8.239	-25.610	-25.610	0.000	0.000	0.000	0.000
44	A	137	GLU	-1	-0.836	-0.922	10.918	-19.637	-19.637	0.000	0.000	0.000	0.000
45	A	138	ALA	0	0.017	0.001	13.557	-0.402	-0.402	0.000	0.000	0.000	0.000
46	A	139	ALA	0	-0.008	-0.006	16.311	0.596	0.596	0.000	0.000	0.000	0.000
47	A	140	VAL	0	0.000	0.000	18.773	-0.334	-0.334	0.000	0.000	0.000	0.000
48	A	141	LEU	0	-0.005	0.013	21.593	0.439	0.439	0.000	0.000	0.000	0.000
49	A	142	SER	0	0.025	0.016	23.210	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	143	THR	0	-0.029	-0.014	26.614	0.386	0.386	0.000	0.000	0.000	0.000
51	A	144	CYS	0	0.055	0.026	29.296	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	145	ASN	0	0.010	0.006	29.458	0.275	0.275	0.000	0.000	0.000	0.000
53	A	146	ARG	1	0.754	0.853	23.281	10.893	10.893	0.000	0.000	0.000	0.000
54	A	147	MET	0	0.029	0.045	24.533	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	148	GLU	-1	-0.774	-0.872	20.115	-12.854	-12.854	0.000	0.000	0.000	0.000
56	A	149	ILE	0	0.019	0.008	17.545	0.152	0.152	0.000	0.000	0.000	0.000
57	A	150	TYR	0	-0.025	-0.038	14.898	-0.577	-0.577	0.000	0.000	0.000	0.000
58	A	151	VAL	0	0.016	-0.004	12.286	0.312	0.312	0.000	0.000	0.000	0.000
59	A	152	LEU	0	-0.036	0.000	6.523	-1.167	-1.167	0.000	0.000	0.000	0.000
60	A	153	ALA	0	0.041	0.005	8.386	0.941	0.941	0.000	0.000	0.000	0.000
61	A	154	LEU	0	0.009	0.009	5.226	-4.120	-4.120	0.000	0.000	0.000	0.000
62	A	155	SER	0	-0.042	-0.019	5.072	-4.309	-4.279	-0.001	-0.003	-0.026	0.000
63	A	156	GLN	0	0.071	0.033	7.700	1.154	1.154	0.000	0.000	0.000	0.000
64	A	157	HIS	0	0.037	0.011	9.594	1.774	1.774	0.000	0.000	0.000	0.000
65	A	158	ARG	1	0.944	0.971	10.173	27.224	27.224	0.000	0.000	0.000	0.000
66	A	159	GLY	0	0.080	0.051	11.384	1.267	1.267	0.000	0.000	0.000	0.000
67	A	160	VAL	0	0.020	0.010	12.557	1.537	1.537	0.000	0.000	0.000	0.000
68	A	161	LYS	1	0.782	0.890	15.283	17.192	17.192	0.000	0.000	0.000	0.000
69	A	162	GLU	-1	-0.770	-0.867	14.185	-19.512	-19.512	0.000	0.000	0.000	0.000
70	A	163	VAL	0	0.066	0.025	15.697	1.011	1.011	0.000	0.000	0.000	0.000
71	A	164	THR	0	-0.027	-0.030	18.227	0.998	0.998	0.000	0.000	0.000	0.000
72	A	165	GLU	-1	-0.825	-0.899	20.467	-14.182	-14.182	0.000	0.000	0.000	0.000
73	A	166	TRP	0	-0.021	-0.018	20.896	0.566	0.566	0.000	0.000	0.000	0.000
74	A	167	MET	0	0.021	0.016	21.962	0.383	0.383	0.000	0.000	0.000	0.000
75	A	168	SER	0	-0.070	-0.035	24.323	0.548	0.548	0.000	0.000	0.000	0.000
76	A	169	LYS	1	0.856	0.923	24.794	12.293	12.293	0.000	0.000	0.000	0.000
77	A	170	THR	0	-0.063	-0.045	25.718	0.400	0.400	0.000	0.000	0.000	0.000
78	A	171	SER	0	-0.009	-0.006	28.125	0.370	0.370	0.000	0.000	0.000	0.000
79	A	172	GLY	0	0.012	0.008	29.997	0.392	0.392	0.000	0.000	0.000	0.000
80	A	173	ILE	0	-0.085	-0.032	29.384	0.219	0.219	0.000	0.000	0.000	0.000
81	A	174	PRO	0	0.070	0.057	29.194	-0.456	-0.456	0.000	0.000	0.000	0.000
82	A	175	VAL	0	0.077	0.019	23.937	-0.116	-0.116	0.000	0.000	0.000	0.000
83	A	176	SER	0	0.015	0.010	26.010	-0.306	-0.306	0.000	0.000	0.000	0.000
84	A	177	GLU	-1	-0.857	-0.931	28.067	-9.464	-9.464	0.000	0.000	0.000	0.000
85	A	178	ILE	0	0.019	0.001	23.956	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	179	CYS	0	-0.099	-0.066	23.500	-0.492	-0.492	0.000	0.000	0.000	0.000
87	A	180	GLN	0	-0.032	-0.008	24.738	0.002	0.002	0.000	0.000	0.000	0.000
88	A	181	HIS	1	0.845	0.915	27.140	10.111	10.111	0.000	0.000	0.000	0.000
89	A	182	ARG	1	0.903	0.965	19.553	14.632	14.632	0.000	0.000	0.000	0.000
90	A	183	PHE	0	-0.032	0.000	19.416	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	184	LEU	0	-0.007	-0.027	15.697	-0.346	-0.346	0.000	0.000	0.000	0.000
92	A	185	LEU	0	0.018	0.026	15.092	0.094	0.094	0.000	0.000	0.000	0.000
93	A	186	TYR	0	0.026	-0.004	9.670	-0.506	-0.506	0.000	0.000	0.000	0.000
94	A	187	ASN	0	0.009	-0.026	5.987	0.329	0.329	0.000	0.000	0.000	0.000
95	A	188	LYS	1	1.029	1.024	9.306	18.474	18.474	0.000	0.000	0.000	0.000
96	A	189	ASP	-1	-0.888	-0.934	11.763	-16.368	-16.368	0.000	0.000	0.000	0.000
97	A	190	ALA	0	-0.021	-0.010	12.368	1.045	1.045	0.000	0.000	0.000	0.000
98	A	191	THR	0	-0.050	-0.033	11.726	1.088	1.088	0.000	0.000	0.000	0.000
99	A	192	GLN	0	0.006	-0.006	14.627	0.395	0.395	0.000	0.000	0.000	0.000
100	A	193	HIS	0	-0.006	-0.018	17.064	0.710	0.710	0.000	0.000	0.000	0.000
101	A	194	ILE	0	0.008	0.001	16.673	0.710	0.710	0.000	0.000	0.000	0.000
102	A	195	PHE	0	-0.011	-0.004	16.418	0.598	0.598	0.000	0.000	0.000	0.000
103	A	196	GLU	-1	-0.796	-0.882	20.532	-11.237	-11.237	0.000	0.000	0.000	0.000
104	A	197	VAL	0	-0.057	-0.032	22.232	0.603	0.603	0.000	0.000	0.000	0.000
105	A	198	SER	0	-0.079	-0.055	21.971	0.463	0.463	0.000	0.000	0.000	0.000
106	A	199	ALA	0	-0.048	-0.019	24.558	0.401	0.401	0.000	0.000	0.000	0.000
107	A	200	GLY	0	-0.041	-0.008	26.454	0.349	0.349	0.000	0.000	0.000	0.000
108	A	201	LEU	0	0.022	-0.003	25.948	0.325	0.325	0.000	0.000	0.000	0.000
109	A	202	ASP	-1	-0.813	-0.854	25.703	-10.333	-10.333	0.000	0.000	0.000	0.000
110	A	203	SER	0	-0.080	-0.028	27.848	0.173	0.173	0.000	0.000	0.000	0.000
111	A	204	LEU	0	0.005	-0.002	31.486	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	205	VAL	0	0.031	0.016	31.290	-0.231	-0.231	0.000	0.000	0.000	0.000
113	A	206	LEU	0	-0.013	-0.020	30.124	0.225	0.225	0.000	0.000	0.000	0.000
114	A	207	GLY	0	0.032	0.006	33.680	0.158	0.158	0.000	0.000	0.000	0.000
115	A	208	GLU	-1	-0.786	-0.870	34.694	-7.971	-7.971	0.000	0.000	0.000	0.000
116	A	209	GLY	0	0.012	0.010	32.713	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	210	GLN	0	-0.016	-0.015	31.887	-0.238	-0.238	0.000	0.000	0.000	0.000
118	A	211	ILE	0	0.140	0.082	26.110	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	212	LEU	0	0.044	0.038	26.409	-0.263	-0.263	0.000	0.000	0.000	0.000
120	A	213	ALA	0	-0.083	-0.057	27.545	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	214	GLN	0	-0.019	-0.002	26.820	0.162	0.162	0.000	0.000	0.000	0.000
122	A	215	VAL	0	0.061	0.029	21.955	-0.175	-0.175	0.000	0.000	0.000	0.000
123	A	216	LYS	1	0.900	0.942	24.075	8.879	8.879	0.000	0.000	0.000	0.000
124	A	217	GLN	0	-0.036	-0.035	26.209	-0.140	-0.140	0.000	0.000	0.000	0.000
125	A	218	VAL	0	-0.018	0.010	21.329	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	219	VAL	0	-0.002	-0.007	20.915	-0.280	-0.280	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.885	0.947	23.110	9.331	9.331	0.000	0.000	0.000	0.000
128	A	221	VAL	0	0.008	-0.001	25.959	0.069	0.069	0.000	0.000	0.000	0.000
129	A	222	GLY	0	0.026	0.008	22.122	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	223	GLN	0	-0.092	-0.049	22.191	-0.556	-0.556	0.000	0.000	0.000	0.000
131	A	224	GLY	0	-0.015	0.003	23.439	-0.143	-0.143	0.000	0.000	0.000	0.000
132	A	225	VAL	0	-0.028	-0.009	21.326	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	226	ASN	0	0.004	-0.005	19.152	-0.877	-0.877	0.000	0.000	0.000	0.000
134	A	227	GLY	0	0.099	0.037	17.096	-0.539	-0.539	0.000	0.000	0.000	0.000
135	A	228	PHE	0	-0.009	0.013	16.309	-0.779	-0.779	0.000	0.000	0.000	0.000
136	A	229	GLY	0	0.035	0.014	13.839	0.290	0.290	0.000	0.000	0.000	0.000
137	A	230	ARG	1	0.950	0.968	12.194	17.969	17.969	0.000	0.000	0.000	0.000
138	A	231	ASN	0	-0.011	-0.027	8.047	0.012	0.012	0.000	0.000	0.000	0.000
139	A	232	ILE	0	0.039	0.014	11.386	0.698	0.698	0.000	0.000	0.000	0.000
140	A	233	SER	0	0.007	0.019	13.967	1.139	1.139	0.000	0.000	0.000	0.000
141	A	234	GLY	0	-0.019	-0.017	14.773	0.784	0.784	0.000	0.000	0.000	0.000
142	A	235	LEU	0	0.010	0.019	12.915	0.622	0.622	0.000	0.000	0.000	0.000
143	A	236	PHE	0	0.030	-0.005	15.108	0.885	0.885	0.000	0.000	0.000	0.000
144	A	237	LYS	1	0.862	0.934	18.559	13.614	13.614	0.000	0.000	0.000	0.000
145	A	238	HIS	0	0.012	0.001	17.126	0.177	0.177	0.000	0.000	0.000	0.000
146	A	239	ALA	0	0.040	0.026	18.961	0.425	0.425	0.000	0.000	0.000	0.000
147	A	240	ILE	0	-0.064	-0.034	20.506	0.682	0.682	0.000	0.000	0.000	0.000
148	A	241	THR	0	-0.053	-0.037	22.069	0.590	0.590	0.000	0.000	0.000	0.000
149	A	242	VAL	0	0.090	0.055	20.617	0.425	0.425	0.000	0.000	0.000	0.000
150	A	243	GLY	0	0.024	0.009	23.639	0.353	0.353	0.000	0.000	0.000	0.000
151	A	244	LYS	1	0.824	0.907	26.255	10.140	10.140	0.000	0.000	0.000	0.000
152	A	245	ARG	1	0.762	0.868	24.309	10.585	10.585	0.000	0.000	0.000	0.000
153	A	246	VAL	0	0.034	0.014	26.303	0.280	0.280	0.000	0.000	0.000	0.000
154	A	247	ARG	1	0.749	0.849	28.996	8.391	8.391	0.000	0.000	0.000	0.000
155	A	248	THR	0	-0.015	-0.021	31.674	0.205	0.205	0.000	0.000	0.000	0.000
156	A	249	GLU	-1	-0.903	-0.919	29.492	-9.097	-9.097	0.000	0.000	0.000	0.000
157	A	250	THR	0	-0.011	-0.025	31.285	-0.148	-0.148	0.000	0.000	0.000	0.000
158	A	251	ASN	0	-0.020	0.001	33.668	0.167	0.167	0.000	0.000	0.000	0.000
159	A	252	ILE	0	0.036	0.008	30.814	0.175	0.175	0.000	0.000	0.000	0.000
160	A	253	ALA	0	-0.020	-0.012	33.975	0.020	0.020	0.000	0.000	0.000	0.000
161	A	254	SER	0	-0.071	-0.016	35.339	0.168	0.168	0.000	0.000	0.000	0.000
162	A	255	GLY	0	0.041	0.022	38.749	0.119	0.119	0.000	0.000	0.000	0.000
163	A	256	ALA	0	-0.020	-0.011	35.139	-0.115	-0.115	0.000	0.000	0.000	0.000
164	A	257	VAL	0	0.002	0.005	36.911	0.105	0.105	0.000	0.000	0.000	0.000
165	A	258	SER	0	-0.014	-0.017	35.800	-0.227	-0.227	0.000	0.000	0.000	0.000
166	A	259	VAL	0	0.065	0.007	34.708	0.150	0.150	0.000	0.000	0.000	0.000
167	A	260	SER	0	0.014	-0.005	37.585	0.066	0.066	0.000	0.000	0.000	0.000
168	A	261	SER	0	0.038	0.027	40.675	0.093	0.093	0.000	0.000	0.000	0.000
169	A	262	ALA	0	-0.022	0.000	39.624	0.138	0.138	0.000	0.000	0.000	0.000
170	A	263	ALA	0	0.049	0.020	41.574	0.109	0.109	0.000	0.000	0.000	0.000
171	A	264	VAL	0	-0.030	-0.012	43.177	0.136	0.136	0.000	0.000	0.000	0.000
172	A	265	GLU	-1	-0.775	-0.869	44.583	-6.240	-6.240	0.000	0.000	0.000	0.000
173	A	266	LEU	0	0.003	0.007	43.323	0.103	0.103	0.000	0.000	0.000	0.000
174	A	267	ALA	0	0.003	-0.006	46.258	0.113	0.113	0.000	0.000	0.000	0.000
175	A	268	LEU	0	-0.037	-0.034	48.967	0.125	0.125	0.000	0.000	0.000	0.000
176	A	269	MET	0	-0.086	-0.029	45.915	0.061	0.061	0.000	0.000	0.000	0.000
177	A	270	LYS	1	0.811	0.903	47.175	6.394	6.394	0.000	0.000	0.000	0.000
178	A	271	LEU	0	-0.050	0.006	51.731	0.099	0.099	0.000	0.000	0.000	0.000
179	A	272	PRO	0	0.005	0.002	54.882	0.002	0.002	0.000	0.000	0.000	0.000
180	A	273	GLN	0	-0.011	-0.002	55.784	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	274	SER	0	0.004	-0.013	58.711	0.133	0.133	0.000	0.000	0.000	0.000
182	A	275	SER	0	-0.022	-0.004	58.218	-0.102	-0.102	0.000	0.000	0.000	0.000
183	A	276	ASN	0	-0.024	-0.025	55.555	0.069	0.069	0.000	0.000	0.000	0.000
184	A	277	VAL	0	0.060	0.035	56.511	-0.074	-0.074	0.000	0.000	0.000	0.000
185	A	278	SER	0	-0.028	-0.006	58.933	0.004	0.004	0.000	0.000	0.000	0.000
186	A	279	ALA	0	-0.009	0.014	56.215	0.030	0.030	0.000	0.000	0.000	0.000
187	A	280	ARG	1	0.831	0.888	57.208	5.048	5.048	0.000	0.000	0.000	0.000
188	A	281	MET	0	0.041	0.022	52.375	-0.123	-0.123	0.000	0.000	0.000	0.000
189	A	282	CYS	0	-0.019	-0.002	52.269	0.039	0.039	0.000	0.000	0.000	0.000
190	A	283	VAL	0	-0.020	-0.003	46.358	-0.125	-0.125	0.000	0.000	0.000	0.000
191	A	284	ILE	0	0.046	0.029	46.851	0.055	0.055	0.000	0.000	0.000	0.000
192	A	285	GLY	0	0.048	0.023	44.171	-0.177	-0.177	0.000	0.000	0.000	0.000
193	A	286	ALA	0	0.001	-0.009	44.842	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	287	GLY	0	-0.033	-0.011	41.081	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	288	LYS	1	0.929	0.941	34.406	8.253	8.253	0.000	0.000	0.000	0.000
196	A	289	MET	0	0.056	0.037	36.195	0.023	0.023	0.000	0.000	0.000	0.000
197	A	290	GLY	0	0.146	0.086	39.794	0.078	0.078	0.000	0.000	0.000	0.000
198	A	291	LYS	1	0.789	0.877	42.742	6.760	6.760	0.000	0.000	0.000	0.000
199	A	292	LEU	0	-0.059	-0.034	38.376	0.098	0.098	0.000	0.000	0.000	0.000
200	A	293	VAL	0	0.016	0.009	42.687	0.062	0.062	0.000	0.000	0.000	0.000
201	A	294	ILE	0	0.037	0.021	44.761	0.107	0.107	0.000	0.000	0.000	0.000
202	A	295	LYS	1	0.946	0.972	41.895	6.896	6.896	0.000	0.000	0.000	0.000
203	A	296	HIS	0	-0.031	-0.039	44.618	0.025	0.025	0.000	0.000	0.000	0.000
204	A	297	LEU	0	0.011	0.004	46.738	0.081	0.081	0.000	0.000	0.000	0.000
205	A	298	MET	0	-0.023	0.000	49.855	0.119	0.119	0.000	0.000	0.000	0.000
206	A	299	ALA	0	-0.052	-0.021	48.159	0.085	0.085	0.000	0.000	0.000	0.000
207	A	300	LYS	1	0.759	0.868	47.750	6.192	6.192	0.000	0.000	0.000	0.000
208	A	301	GLY	0	-0.007	0.006	51.831	0.073	0.073	0.000	0.000	0.000	0.000
209	A	302	CYS	0	-0.010	0.016	53.344	0.100	0.100	0.000	0.000	0.000	0.000
210	A	303	THR	0	0.040	0.010	55.116	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	304	LYS	1	0.849	0.912	56.831	5.046	5.046	0.000	0.000	0.000	0.000
212	A	305	VAL	0	-0.018	-0.006	51.145	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	306	VAL	0	0.033	0.025	54.464	0.035	0.035	0.000	0.000	0.000	0.000
214	A	307	VAL	0	-0.027	-0.015	49.052	-0.118	-0.118	0.000	0.000	0.000	0.000
215	A	308	VAL	0	0.056	0.030	50.305	0.046	0.046	0.000	0.000	0.000	0.000
216	A	309	ASN	0	-0.069	-0.068	46.302	-0.317	-0.317	0.000	0.000	0.000	0.000
217	A	310	ARG	1	1.008	1.004	44.220	6.693	6.693	0.000	0.000	0.000	0.000
218	A	311	SER	0	-0.004	0.004	47.089	0.090	0.090	0.000	0.000	0.000	0.000
219	A	312	GLU	-1	-0.784	-0.878	48.948	-5.467	-5.467	0.000	0.000	0.000	0.000
220	A	313	GLU	-1	-0.896	-0.960	48.713	-6.078	-6.078	0.000	0.000	0.000	0.000
221	A	314	ARG	1	0.866	0.930	43.053	6.753	6.753	0.000	0.000	0.000	0.000
222	A	315	VAL	0	0.014	-0.004	47.901	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	316	SER	0	-0.016	-0.009	50.317	0.096	0.096	0.000	0.000	0.000	0.000
224	A	317	ALA	0	0.039	0.031	48.099	0.050	0.050	0.000	0.000	0.000	0.000
225	A	318	ILE	0	-0.046	-0.034	45.608	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	319	ARG	1	0.847	0.919	49.158	5.449	5.449	0.000	0.000	0.000	0.000
227	A	320	GLU	-1	-0.959	-0.970	51.770	-5.542	-5.542	0.000	0.000	0.000	0.000
228	A	321	GLU	-1	-0.841	-0.899	45.905	-6.482	-6.482	0.000	0.000	0.000	0.000
229	A	322	MET	0	-0.120	-0.054	46.204	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	323	PRO	0	0.067	0.032	51.936	0.046	0.046	0.000	0.000	0.000	0.000
231	A	324	GLY	0	-0.056	-0.020	55.001	0.081	0.081	0.000	0.000	0.000	0.000
232	A	325	ILE	0	-0.023	-0.007	52.359	0.039	0.039	0.000	0.000	0.000	0.000
233	A	326	GLU	-1	-0.811	-0.893	55.854	-5.020	-5.020	0.000	0.000	0.000	0.000
234	A	327	ILE	0	0.022	0.007	51.258	-0.057	-0.057	0.000	0.000	0.000	0.000
235	A	328	ILE	0	0.011	0.011	55.314	0.042	0.042	0.000	0.000	0.000	0.000
236	A	329	TYR	0	-0.041	-0.034	51.611	-0.086	-0.086	0.000	0.000	0.000	0.000
237	A	330	ARG	1	0.816	0.881	54.010	5.286	5.286	0.000	0.000	0.000	0.000
238	A	331	PRO	0	0.057	0.044	53.143	-0.158	-0.158	0.000	0.000	0.000	0.000
239	A	332	LEU	0	0.001	-0.032	47.231	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	333	ASP	-1	-0.918	-0.950	51.640	-5.600	-5.600	0.000	0.000	0.000	0.000
241	A	334	GLU	-1	-0.785	-0.882	54.527	-5.118	-5.118	0.000	0.000	0.000	0.000
242	A	335	MET	0	-0.009	0.005	49.799	0.003	0.003	0.000	0.000	0.000	0.000
243	A	336	LEU	0	0.040	0.020	53.395	0.017	0.017	0.000	0.000	0.000	0.000
244	A	337	ALA	0	0.024	0.036	55.620	0.048	0.048	0.000	0.000	0.000	0.000
245	A	338	CYS	0	-0.023	-0.022	54.497	0.061	0.061	0.000	0.000	0.000	0.000
246	A	339	ALA	0	-0.011	-0.016	53.500	0.004	0.004	0.000	0.000	0.000	0.000
247	A	340	SER	0	-0.047	-0.044	55.215	0.046	0.046	0.000	0.000	0.000	0.000
248	A	341	GLU	-1	-0.945	-0.951	58.758	-4.994	-4.994	0.000	0.000	0.000	0.000
249	A	342	ALA	0	-0.003	-0.004	54.861	0.018	0.018	0.000	0.000	0.000	0.000
250	A	343	ASP	-1	-0.766	-0.852	56.410	-5.151	-5.151	0.000	0.000	0.000	0.000
251	A	344	VAL	0	0.016	0.008	50.094	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	345	VAL	0	-0.034	-0.011	49.158	0.026	0.026	0.000	0.000	0.000	0.000
253	A	346	PHE	0	0.014	0.000	45.346	-0.121	-0.121	0.000	0.000	0.000	0.000
254	A	347	THR	0	-0.007	-0.003	43.593	0.105	0.105	0.000	0.000	0.000	0.000
255	A	348	SER	0	-0.071	-0.045	40.971	-0.149	-0.149	0.000	0.000	0.000	0.000
256	A	349	THR	0	-0.054	-0.035	41.466	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	350	ALA	0	-0.008	0.001	37.411	-0.103	-0.103	0.000	0.000	0.000	0.000
258	A	351	SER	0	-0.021	-0.036	39.134	0.120	0.120	0.000	0.000	0.000	0.000
259	A	352	GLU	-1	-0.904	-0.948	35.735	-8.388	-8.388	0.000	0.000	0.000	0.000
260	A	353	THR	0	-0.024	0.004	39.032	-0.046	-0.046	0.000	0.000	0.000	0.000
261	A	354	PRO	0	-0.020	-0.014	42.152	0.059	0.059	0.000	0.000	0.000	0.000
262	A	355	LEU	0	-0.069	-0.029	44.197	0.097	0.097	0.000	0.000	0.000	0.000
263	A	356	PHE	0	0.013	0.008	47.032	0.152	0.152	0.000	0.000	0.000	0.000
264	A	357	LEU	0	0.044	0.009	47.087	-0.154	-0.154	0.000	0.000	0.000	0.000
265	A	358	LYS	1	0.874	0.894	50.120	5.840	5.840	0.000	0.000	0.000	0.000
266	A	359	GLU	-1	-0.893	-0.939	52.562	-5.761	-5.761	0.000	0.000	0.000	0.000
267	A	360	HIS	0	-0.027	-0.015	51.028	0.037	0.037	0.000	0.000	0.000	0.000
268	A	361	VAL	0	-0.018	-0.017	51.708	0.075	0.075	0.000	0.000	0.000	0.000
269	A	362	GLU	-1	-0.894	-0.955	54.948	-5.422	-5.422	0.000	0.000	0.000	0.000
270	A	363	ASN	0	-0.085	-0.038	57.701	0.101	0.101	0.000	0.000	0.000	0.000
271	A	364	LEU	0	-0.030	0.005	55.277	0.064	0.064	0.000	0.000	0.000	0.000
272	A	365	PRO	0	0.008	0.013	59.846	0.036	0.036	0.000	0.000	0.000	0.000
273	A	366	GLN	0	-0.035	-0.025	60.545	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	367	ALA	0	-0.003	0.007	58.096	0.039	0.039	0.000	0.000	0.000	0.000
275	A	368	SER	0	0.021	0.010	60.256	0.062	0.062	0.000	0.000	0.000	0.000
276	A	369	PRO	0	0.065	0.010	61.857	-0.078	-0.078	0.000	0.000	0.000	0.000
277	A	370	GLU	-1	-0.922	-0.956	63.349	-4.692	-4.692	0.000	0.000	0.000	0.000
278	A	371	VAL	0	-0.056	-0.028	58.386	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	372	GLY	0	-0.008	-0.019	58.410	-0.109	-0.109	0.000	0.000	0.000	0.000
280	A	373	GLY	0	-0.045	0.003	60.205	0.002	0.002	0.000	0.000	0.000	0.000
281	A	374	LEU	0	-0.024	-0.012	55.143	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	375	ARG	1	0.818	0.917	53.455	5.376	5.376	0.000	0.000	0.000	0.000
283	A	376	HIS	0	0.013	0.010	50.314	-0.203	-0.203	0.000	0.000	0.000	0.000
284	A	377	PHE	0	0.036	0.012	47.809	0.006	0.006	0.000	0.000	0.000	0.000
285	A	378	VAL	0	-0.015	-0.003	43.755	-0.124	-0.124	0.000	0.000	0.000	0.000
286	A	379	ASP	-1	-0.736	-0.867	41.995	-7.214	-7.214	0.000	0.000	0.000	0.000
287	A	380	ILE	0	-0.051	-0.045	38.967	-0.160	-0.160	0.000	0.000	0.000	0.000
288	A	381	SER	0	-0.057	-0.035	37.649	-0.183	-0.183	0.000	0.000	0.000	0.000
289	A	382	VAL	0	-0.054	-0.011	32.668	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	383	PRO	0	0.008	-0.018	34.167	-0.213	-0.213	0.000	0.000	0.000	0.000
291	A	384	ARG	1	0.782	0.875	36.551	7.846	7.846	0.000	0.000	0.000	0.000
292	A	385	ASN	0	-0.017	-0.010	39.797	0.161	0.161	0.000	0.000	0.000	0.000
293	A	386	VAL	0	-0.022	0.000	42.866	0.186	0.186	0.000	0.000	0.000	0.000
294	A	387	GLY	0	0.038	0.017	43.986	-0.134	-0.134	0.000	0.000	0.000	0.000
295	A	388	SER	0	0.010	-0.016	42.356	0.068	0.068	0.000	0.000	0.000	0.000
296	A	389	CYS	0	-0.015	0.015	45.141	0.046	0.046	0.000	0.000	0.000	0.000
297	A	390	VAL	0	0.028	0.020	48.378	0.131	0.131	0.000	0.000	0.000	0.000
298	A	391	GLY	0	0.000	0.004	48.777	0.112	0.112	0.000	0.000	0.000	0.000
299	A	392	GLU	-1	-0.893	-0.935	50.047	-6.011	-6.011	0.000	0.000	0.000	0.000
300	A	393	VAL	0	-0.054	-0.019	52.687	0.127	0.127	0.000	0.000	0.000	0.000
301	A	394	GLU	-1	-0.837	-0.909	54.644	-5.504	-5.504	0.000	0.000	0.000	0.000
302	A	395	THR	0	-0.024	-0.008	56.618	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	396	ALA	0	-0.011	-0.007	53.023	0.011	0.011	0.000	0.000	0.000	0.000
304	A	397	ARG	1	0.847	0.920	50.252	5.663	5.663	0.000	0.000	0.000	0.000
305	A	398	VAL	0	0.003	-0.005	44.908	0.003	0.003	0.000	0.000	0.000	0.000
306	A	399	TYR	0	-0.025	-0.021	44.132	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	400	ASN	0	0.003	-0.009	38.295	-0.220	-0.220	0.000	0.000	0.000	0.000
308	A	401	VAL	0	0.049	0.007	34.579	0.010	0.010	0.000	0.000	0.000	0.000
309	A	402	ASP	-1	-0.809	-0.887	34.956	-8.646	-8.646	0.000	0.000	0.000	0.000
310	A	403	ASP	-1	-0.780	-0.882	37.086	-7.285	-7.285	0.000	0.000	0.000	0.000
311	A	404	LEU	0	-0.019	0.001	37.753	0.125	0.125	0.000	0.000	0.000	0.000
312	A	405	LYS	1	0.836	0.921	33.677	8.556	8.556	0.000	0.000	0.000	0.000
313	A	406	GLU	-1	-0.854	-0.916	38.234	-6.565	-6.565	0.000	0.000	0.000	0.000
314	A	407	VAL	0	-0.043	-0.020	40.949	0.146	0.146	0.000	0.000	0.000	0.000
315	A	408	VAL	0	0.003	-0.001	36.517	-0.139	-0.139	0.000	0.000	0.000	0.000
316	A	409	ALA	0	-0.061	-0.026	39.137	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	410	ALA	0	0.046	0.020	39.640	0.076	0.076	0.000	0.000	0.000	0.000
318	A	411	ASN	0	-0.038	-0.019	41.477	-0.123	-0.123	0.000	0.000	0.000	0.000
319	A	412	LYS	1	0.940	0.974	34.631	8.005	8.005	0.000	0.000	0.000	0.000
320	A	413	GLU	-1	-0.797	-0.890	39.743	-7.394	-7.394	0.000	0.000	0.000	0.000
321	A	414	ASP	-1	-0.889	-0.964	36.039	-7.863	-7.863	0.000	0.000	0.000	0.000
322	A	415	ARG	1	0.893	0.941	34.800	7.353	7.353	0.000	0.000	0.000	0.000
323	A	416	MET	0	0.046	0.012	31.476	-0.174	-0.174	0.000	0.000	0.000	0.000
324	A	417	ARG	1	0.955	1.003	32.414	7.357	7.357	0.000	0.000	0.000	0.000
325	A	418	LYS	1	0.933	0.957	33.354	7.329	7.329	0.000	0.000	0.000	0.000
326	A	419	ALA	0	0.033	0.017	29.924	-0.152	-0.152	0.000	0.000	0.000	0.000
327	A	420	MET	0	-0.046	-0.018	27.560	-0.404	-0.404	0.000	0.000	0.000	0.000
328	A	421	GLU	-1	-0.907	-0.973	28.853	-8.229	-8.229	0.000	0.000	0.000	0.000
329	A	422	ALA	0	0.019	0.025	27.204	-0.120	-0.120	0.000	0.000	0.000	0.000
330	A	423	GLN	0	0.008	-0.013	22.817	-0.595	-0.595	0.000	0.000	0.000	0.000
331	A	424	THR	0	-0.027	-0.001	23.982	-0.382	-0.382	0.000	0.000	0.000	0.000
332	A	425	ILE	0	0.048	0.033	23.975	-0.385	-0.385	0.000	0.000	0.000	0.000
333	A	426	ILE	0	-0.024	-0.006	20.316	-0.401	-0.401	0.000	0.000	0.000	0.000
334	A	427	THR	0	-0.046	-0.039	19.665	-0.536	-0.536	0.000	0.000	0.000	0.000
335	A	428	GLU	-1	-0.872	-0.913	19.486	-11.141	-11.141	0.000	0.000	0.000	0.000
336	A	429	GLU	-1	-0.786	-0.912	19.106	-12.020	-12.020	0.000	0.000	0.000	0.000
337	A	430	SER	0	-0.018	-0.009	15.586	-0.652	-0.652	0.000	0.000	0.000	0.000
338	A	431	THR	0	-0.062	-0.026	14.390	-0.941	-0.941	0.000	0.000	0.000	0.000
339	A	432	GLN	0	-0.026	-0.011	14.711	-0.723	-0.723	0.000	0.000	0.000	0.000
340	A	433	PHE	0	-0.018	0.007	11.144	-0.346	-0.346	0.000	0.000	0.000	0.000
341	A	434	GLU	-1	-0.821	-0.939	9.027	-22.136	-22.136	0.000	0.000	0.000	0.000
342	A	435	ALA	0	0.034	0.035	10.069	-1.125	-1.125	0.000	0.000	0.000	0.000
343	A	436	TRP	0	-0.007	-0.004	11.904	-0.778	-0.778	0.000	0.000	0.000	0.000
344	A	437	ARG	1	0.843	0.908	4.765	27.518	27.550	-0.001	0.000	-0.030	0.000
345	A	438	ASP	-1	-0.887	-0.930	7.545	-25.678	-25.678	0.000	0.000	0.000	0.000
346	A	439	SER	0	-0.040	-0.024	8.653	-0.098	-0.098	0.000	0.000	0.000	0.000
347	A	440	LEU	0	-0.082	-0.033	8.377	0.696	0.696	0.000	0.000	0.000	0.000
348	A	441	GLU	-1	-0.902	-0.937	3.350	-40.997	-39.982	0.017	-0.527	-0.504	-0.004
349	A	442	THR	0	-0.035	-0.033	7.612	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	443	VAL	0	-0.020	-0.013	11.164	0.758	0.758	0.000	0.000	0.000	0.000
351	A	444	PRO	0	0.005	-0.003	8.765	1.380	1.380	0.000	0.000	0.000	0.000
352	A	445	THR	0	0.038	0.013	11.885	0.942	0.942	0.000	0.000	0.000	0.000
353	A	446	ILE	0	0.008	0.007	14.066	1.111	1.111	0.000	0.000	0.000	0.000
354	A	447	LYS	1	0.926	0.975	14.794	19.290	19.290	0.000	0.000	0.000	0.000
355	A	448	LYS	1	0.957	0.956	12.363	22.852	22.852	0.000	0.000	0.000	0.000
356	A	449	LEU	0	0.039	0.046	17.617	0.625	0.625	0.000	0.000	0.000	0.000
357	A	450	ARG	1	0.933	0.956	19.871	13.069	13.069	0.000	0.000	0.000	0.000
358	A	451	ALA	0	-0.023	0.002	20.424	0.447	0.447	0.000	0.000	0.000	0.000
359	A	452	TYR	0	0.008	-0.006	21.289	0.640	0.640	0.000	0.000	0.000	0.000
360	A	453	ALA	0	0.035	0.010	23.112	0.483	0.483	0.000	0.000	0.000	0.000
361	A	454	GLU	-1	-0.806	-0.877	25.401	-9.845	-9.845	0.000	0.000	0.000	0.000
362	A	455	ARG	1	0.938	0.958	22.955	13.067	13.067	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.009	0.008	26.280	0.346	0.346	0.000	0.000	0.000	0.000
364	A	457	ARG	1	0.783	0.859	29.316	9.878	9.878	0.000	0.000	0.000	0.000
365	A	458	VAL	0	-0.023	-0.004	30.893	0.323	0.323	0.000	0.000	0.000	0.000
366	A	459	ALA	0	0.040	0.020	31.219	0.261	0.261	0.000	0.000	0.000	0.000
367	A	460	GLU	-1	-0.861	-0.917	33.065	-8.723	-8.723	0.000	0.000	0.000	0.000
368	A	461	LEU	0	-0.041	-0.019	35.148	0.296	0.296	0.000	0.000	0.000	0.000
369	A	462	GLU	-1	-0.941	-0.977	35.080	-8.765	-8.765	0.000	0.000	0.000	0.000
370	A	463	LYS	1	0.783	0.879	35.792	8.968	8.968	0.000	0.000	0.000	0.000
371	A	464	CYS	0	-0.097	-0.026	39.461	0.229	0.229	0.000	0.000	0.000	0.000
372	A	465	MET	0	-0.017	0.005	41.184	0.300	0.300	0.000	0.000	0.000	0.000
373	A	479	ALA	0	0.044	0.011	42.026	0.011	0.011	0.000	0.000	0.000	0.000
374	A	480	VAL	0	0.087	0.040	41.019	-0.142	-0.142	0.000	0.000	0.000	0.000
375	A	481	ASP	-1	-0.761	-0.863	36.661	-8.718	-8.718	0.000	0.000	0.000	0.000
376	A	482	ASP	-1	-0.922	-0.963	36.751	-8.232	-8.232	0.000	0.000	0.000	0.000
377	A	483	LEU	0	0.003	0.004	37.086	-0.169	-0.169	0.000	0.000	0.000	0.000
378	A	484	SER	0	-0.017	-0.012	34.293	-0.207	-0.207	0.000	0.000	0.000	0.000
379	A	485	ARG	1	0.853	0.919	32.400	8.557	8.557	0.000	0.000	0.000	0.000
380	A	486	GLY	0	0.057	0.036	32.333	-0.247	-0.247	0.000	0.000	0.000	0.000
381	A	487	ILE	0	-0.015	-0.017	32.868	-0.167	-0.167	0.000	0.000	0.000	0.000
382	A	488	VAL	0	0.024	0.009	27.931	-0.231	-0.231	0.000	0.000	0.000	0.000
383	A	489	ASN	0	-0.056	-0.056	28.359	-0.612	-0.612	0.000	0.000	0.000	0.000
384	A	490	ARG	1	0.931	0.971	28.894	8.296	8.296	0.000	0.000	0.000	0.000
385	A	491	PHE	0	-0.030	0.000	26.807	-0.043	-0.043	0.000	0.000	0.000	0.000
386	A	492	LEU	0	-0.023	-0.023	23.323	-0.396	-0.396	0.000	0.000	0.000	0.000
387	A	493	HIS	0	0.001	-0.002	24.381	-0.633	-0.633	0.000	0.000	0.000	0.000
388	A	494	GLY	0	0.017	0.030	25.377	0.007	0.007	0.000	0.000	0.000	0.000
389	A	495	PRO	0	0.018	-0.013	21.184	-0.237	-0.237	0.000	0.000	0.000	0.000
390	A	496	MET	0	-0.038	-0.002	19.719	-0.509	-0.509	0.000	0.000	0.000	0.000
391	A	497	GLN	0	-0.025	-0.008	19.591	-0.233	-0.233	0.000	0.000	0.000	0.000
392	A	498	HIS	0	-0.033	0.003	16.570	-0.110	-0.110	0.000	0.000	0.000	0.000
393	A	512	THR	0	0.062	0.013	13.826	0.117	0.117	0.000	0.000	0.000	0.000
394	A	513	LEU	0	0.059	0.029	9.006	-0.151	-0.151	0.000	0.000	0.000	0.000
395	A	514	GLU	-1	-0.901	-0.946	13.139	-19.497	-19.497	0.000	0.000	0.000	0.000
396	A	515	ASN	0	0.007	0.003	15.643	0.103	0.103	0.000	0.000	0.000	0.000
397	A	516	MET	0	0.014	0.018	8.227	0.793	0.793	0.000	0.000	0.000	0.000
398	A	517	HIS	0	-0.027	-0.033	9.616	-1.677	-1.677	0.000	0.000	0.000	0.000
399	A	518	ALA	0	-0.046	-0.009	13.664	0.225	0.225	0.000	0.000	0.000	0.000
400	A	519	LEU	0	0.047	-0.001	16.763	0.309	0.309	0.000	0.000	0.000	0.000
401	A	520	ASN	0	-0.070	-0.035	11.664	-0.965	-0.965	0.000	0.000	0.000	0.000
402	A	521	ARG	1	0.955	0.972	14.047	18.985	18.985	0.000	0.000	0.000	0.000
403	A	522	MET	0	-0.030	-0.003	17.051	0.689	0.689	0.000	0.000	0.000	0.000
404	A	523	TYR	0	-0.018	-0.003	18.918	0.726	0.726	0.000	0.000	0.000	0.000
405	A	524	GLY	0	-0.084	-0.021	15.555	-0.127	-0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:94:ARG)