FMO DATABASE

FMODB ID: M9V4Z

Calculation Name: 5H2X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H2X

Chain ID: A

ChEMBL ID:

UniProt ID: Q02821

Base Structure: X-ray

Registration Date: 2023-09-26

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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6863670.100087
FMO2-HF: Nuclear repulsion	6698796.52182
FMO2-HF: Total energy	-164873.578267
FMO2-MP2: Total energy	-165352.569412

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:88:GLU)

Summations of interaction energy for fragment #1(A:88:GLU)

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.
38.814	42.842	6.125	-3.866	-6.288	-0.003

Interaction energy analysis for fragmet #1(A:88:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.983

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	90	PRO	0	-0.002	0.011	3.753	-12.132	-9.628	0.011	-1.059	-1.457	0.004
4	A	91	GLN	0	0.036	0.013	2.493	1.102	1.417	2.875	-1.353	-1.837	-0.011
5	A	92	MET	0	-0.023	0.013	2.720	-0.969	-1.188	3.192	-0.806	-2.167	-0.001
6	A	93	THR	0	0.021	-0.008	5.420	-4.175	-4.175	0.000	0.000	0.000	0.000
7	A	94	GLN	0	-0.033	-0.013	8.335	-1.549	-1.549	0.000	0.000	0.000	0.000
8	A	95	GLN	0	-0.057	-0.035	8.030	0.507	0.507	0.000	0.000	0.000	0.000
9	A	96	LEU	0	-0.004	0.007	9.421	-1.612	-1.612	0.000	0.000	0.000	0.000
10	A	97	ASN	0	-0.027	-0.025	11.097	-1.269	-1.269	0.000	0.000	0.000	0.000
11	A	98	SER	0	-0.001	0.021	13.491	-1.536	-1.536	0.000	0.000	0.000	0.000
12	A	99	ASP	-1	-0.871	-0.940	15.289	14.307	14.307	0.000	0.000	0.000	0.000
13	A	100	ASP	-1	-0.860	-0.927	16.428	15.253	15.253	0.000	0.000	0.000	0.000
14	A	101	MET	0	0.003	0.004	16.773	0.598	0.598	0.000	0.000	0.000	0.000
15	A	102	GLN	0	-0.051	-0.034	15.383	0.898	0.898	0.000	0.000	0.000	0.000
16	A	103	GLU	-1	-0.872	-0.942	11.411	22.228	22.228	0.000	0.000	0.000	0.000
17	A	104	GLN	0	-0.014	0.000	11.702	1.631	1.631	0.000	0.000	0.000	0.000
18	A	105	LEU	0	0.008	0.020	12.434	1.296	1.296	0.000	0.000	0.000	0.000
19	A	106	SER	0	0.000	0.002	10.434	1.864	1.864	0.000	0.000	0.000	0.000
20	A	107	ALA	0	0.002	0.006	7.649	2.504	2.504	0.000	0.000	0.000	0.000
21	A	108	THR	0	0.010	-0.018	7.978	2.503	2.503	0.000	0.000	0.000	0.000
22	A	109	VAL	0	-0.028	0.000	10.258	0.934	0.934	0.000	0.000	0.000	0.000
23	A	110	LYS	1	0.822	0.896	4.214	-32.605	-32.451	-0.001	-0.026	-0.128	0.000
24	A	111	PHE	0	0.050	-0.007	6.400	5.741	5.741	0.000	0.000	0.000	0.000
25	A	112	ARG	1	0.843	0.903	7.592	-21.008	-21.008	0.000	0.000	0.000	0.000
26	A	113	GLN	0	-0.038	-0.017	7.711	1.169	1.169	0.000	0.000	0.000	0.000
27	A	114	ILE	0	-0.056	-0.024	3.291	-2.496	-1.321	0.049	-0.593	-0.631	0.005
28	A	115	LEU	0	0.011	0.007	6.651	-1.017	-1.017	0.000	0.000	0.000	0.000
29	A	116	SER	0	-0.064	-0.033	9.943	-3.441	-3.441	0.000	0.000	0.000	0.000
30	A	117	ARG	1	0.890	0.945	4.234	-47.251	-47.152	-0.001	-0.029	-0.068	0.000
31	A	118	GLU	-1	-0.859	-0.917	12.155	15.712	15.712	0.000	0.000	0.000	0.000
32	A	119	HIS	0	-0.061	-0.044	14.844	-0.569	-0.569	0.000	0.000	0.000	0.000
33	A	120	ARG	1	0.899	0.948	13.495	-17.526	-17.526	0.000	0.000	0.000	0.000
34	A	121	PRO	0	0.084	0.058	10.507	2.181	2.181	0.000	0.000	0.000	0.000
35	A	122	PRO	0	-0.020	0.002	6.351	-1.606	-1.606	0.000	0.000	0.000	0.000
36	A	123	ILE	0	0.034	-0.001	9.067	2.281	2.281	0.000	0.000	0.000	0.000
37	A	124	ASP	-1	-0.846	-0.908	11.794	21.239	21.239	0.000	0.000	0.000	0.000
38	A	125	VAL	0	-0.023	-0.015	6.824	-0.301	-0.301	0.000	0.000	0.000	0.000
39	A	126	VAL	0	-0.001	0.007	7.334	1.849	1.849	0.000	0.000	0.000	0.000
40	A	127	ILE	0	0.011	0.001	9.211	-1.331	-1.331	0.000	0.000	0.000	0.000
41	A	128	GLN	0	-0.054	-0.034	11.307	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	129	ALA	0	-0.032	0.003	8.574	-0.458	-0.458	0.000	0.000	0.000	0.000
43	A	130	GLY	0	-0.021	-0.008	10.696	-0.985	-0.985	0.000	0.000	0.000	0.000
44	A	131	VAL	0	-0.008	-0.009	9.523	-1.319	-1.319	0.000	0.000	0.000	0.000
45	A	132	VAL	0	0.024	0.009	12.749	-0.583	-0.583	0.000	0.000	0.000	0.000
46	A	133	PRO	0	0.053	0.016	15.365	-0.666	-0.666	0.000	0.000	0.000	0.000
47	A	134	ARG	1	0.861	0.939	14.044	-18.072	-18.072	0.000	0.000	0.000	0.000
48	A	135	LEU	0	0.006	-0.006	11.654	-0.425	-0.425	0.000	0.000	0.000	0.000
49	A	136	VAL	0	0.039	0.017	15.554	-0.573	-0.573	0.000	0.000	0.000	0.000
50	A	137	GLU	-1	-0.836	-0.899	18.849	13.925	13.925	0.000	0.000	0.000	0.000
51	A	138	PHE	0	-0.034	-0.025	13.397	-0.632	-0.632	0.000	0.000	0.000	0.000
52	A	139	MET	0	-0.024	0.001	18.864	-0.147	-0.147	0.000	0.000	0.000	0.000
53	A	140	ARG	1	0.844	0.930	21.391	-13.754	-13.754	0.000	0.000	0.000	0.000
54	A	141	GLU	-1	-0.882	-0.942	24.242	10.057	10.057	0.000	0.000	0.000	0.000
55	A	142	ASN	0	-0.064	-0.041	26.842	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	143	GLN	0	0.007	0.029	20.598	0.052	0.052	0.000	0.000	0.000	0.000
57	A	144	PRO	0	-0.010	-0.019	20.382	-0.294	-0.294	0.000	0.000	0.000	0.000
58	A	145	GLU	-1	-0.862	-0.935	21.278	11.829	11.829	0.000	0.000	0.000	0.000
59	A	146	MET	0	0.001	-0.014	18.544	0.566	0.566	0.000	0.000	0.000	0.000
60	A	147	LEU	0	-0.014	0.002	15.276	0.854	0.854	0.000	0.000	0.000	0.000
61	A	148	GLN	0	-0.003	-0.004	17.363	0.555	0.555	0.000	0.000	0.000	0.000
62	A	149	LEU	0	-0.023	-0.001	19.057	0.335	0.335	0.000	0.000	0.000	0.000
63	A	150	GLU	-1	-0.766	-0.864	13.815	21.038	21.038	0.000	0.000	0.000	0.000
64	A	151	ALA	0	-0.004	0.005	14.584	1.275	1.275	0.000	0.000	0.000	0.000
65	A	152	ALA	0	0.065	0.022	15.787	0.430	0.430	0.000	0.000	0.000	0.000
66	A	153	TRP	0	-0.027	0.013	15.672	0.139	0.139	0.000	0.000	0.000	0.000
67	A	154	ALA	0	-0.039	-0.027	12.221	0.448	0.448	0.000	0.000	0.000	0.000
68	A	155	LEU	0	0.016	-0.011	13.876	0.512	0.512	0.000	0.000	0.000	0.000
69	A	156	THR	0	0.003	-0.004	16.618	-0.747	-0.747	0.000	0.000	0.000	0.000
70	A	157	ASN	0	0.000	-0.009	13.207	-1.740	-1.740	0.000	0.000	0.000	0.000
71	A	158	ILE	0	-0.039	-0.001	12.736	0.348	0.348	0.000	0.000	0.000	0.000
72	A	159	ALA	0	-0.002	-0.007	15.854	-0.441	-0.441	0.000	0.000	0.000	0.000
73	A	160	SER	0	-0.071	-0.030	16.991	-0.667	-0.667	0.000	0.000	0.000	0.000
74	A	161	GLY	0	-0.021	0.005	17.898	-0.122	-0.122	0.000	0.000	0.000	0.000
75	A	162	THR	0	-0.047	-0.045	18.689	-1.110	-1.110	0.000	0.000	0.000	0.000
76	A	163	SER	0	0.047	0.003	21.136	0.193	0.193	0.000	0.000	0.000	0.000
77	A	164	ALA	0	-0.044	-0.026	21.036	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	165	GLN	0	-0.006	-0.020	15.727	-0.390	-0.390	0.000	0.000	0.000	0.000
79	A	166	THR	0	0.043	0.016	18.900	0.640	0.640	0.000	0.000	0.000	0.000
80	A	167	LYS	1	0.818	0.890	21.284	-12.516	-12.516	0.000	0.000	0.000	0.000
81	A	168	VAL	0	-0.024	0.000	17.178	-0.182	-0.182	0.000	0.000	0.000	0.000
82	A	169	VAL	0	-0.005	-0.003	18.167	0.012	0.012	0.000	0.000	0.000	0.000
83	A	170	VAL	0	-0.027	-0.015	20.536	-0.364	-0.364	0.000	0.000	0.000	0.000
84	A	171	ASP	-1	-0.846	-0.900	23.049	12.284	12.284	0.000	0.000	0.000	0.000
85	A	172	ALA	0	-0.093	-0.030	20.520	-0.164	-0.164	0.000	0.000	0.000	0.000
86	A	173	ASP	-1	-0.900	-0.949	22.471	11.592	11.592	0.000	0.000	0.000	0.000
87	A	174	ALA	0	-0.002	-0.006	21.404	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	175	VAL	0	0.013	0.003	23.312	-0.124	-0.124	0.000	0.000	0.000	0.000
89	A	176	PRO	0	0.040	0.009	26.361	-0.214	-0.214	0.000	0.000	0.000	0.000
90	A	177	LEU	0	0.000	0.007	23.273	-0.254	-0.254	0.000	0.000	0.000	0.000
91	A	178	PHE	0	-0.001	-0.010	20.572	0.045	0.045	0.000	0.000	0.000	0.000
92	A	179	ILE	0	0.012	0.000	25.545	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	180	GLN	0	-0.015	0.001	28.083	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	181	LEU	0	0.020	0.003	22.646	-0.202	-0.202	0.000	0.000	0.000	0.000
95	A	182	LEU	0	-0.061	-0.018	27.293	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	183	TYR	0	-0.045	-0.036	29.936	-0.214	-0.214	0.000	0.000	0.000	0.000
97	A	184	THR	0	-0.037	-0.001	27.208	-0.238	-0.238	0.000	0.000	0.000	0.000
98	A	185	GLY	0	0.015	-0.008	30.470	-0.202	-0.202	0.000	0.000	0.000	0.000
99	A	186	SER	0	0.026	0.029	26.202	0.032	0.032	0.000	0.000	0.000	0.000
100	A	187	VAL	0	-0.011	-0.021	27.794	0.123	0.123	0.000	0.000	0.000	0.000
101	A	188	GLU	-1	-0.889	-0.942	23.368	11.607	11.607	0.000	0.000	0.000	0.000
102	A	189	VAL	0	0.037	0.004	22.641	0.502	0.502	0.000	0.000	0.000	0.000
103	A	190	LYS	1	0.868	0.942	24.276	-9.637	-9.637	0.000	0.000	0.000	0.000
104	A	191	GLU	-1	-0.772	-0.867	25.383	11.552	11.552	0.000	0.000	0.000	0.000
105	A	192	GLN	0	0.018	-0.007	19.020	0.259	0.259	0.000	0.000	0.000	0.000
106	A	193	ALA	0	0.012	0.021	22.684	0.295	0.295	0.000	0.000	0.000	0.000
107	A	194	ILE	0	-0.004	-0.003	24.422	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	195	TRP	0	0.029	0.025	21.967	-0.232	-0.232	0.000	0.000	0.000	0.000
109	A	196	ALA	0	0.010	0.012	21.782	0.074	0.074	0.000	0.000	0.000	0.000
110	A	197	LEU	0	-0.025	-0.021	22.941	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	198	GLY	0	0.009	0.010	26.128	-0.373	-0.373	0.000	0.000	0.000	0.000
112	A	199	ASN	0	-0.067	-0.040	20.389	-0.658	-0.658	0.000	0.000	0.000	0.000
113	A	200	VAL	0	-0.010	-0.001	23.768	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	201	ALA	0	-0.013	-0.011	25.733	-0.284	-0.284	0.000	0.000	0.000	0.000
115	A	202	GLY	0	-0.028	-0.019	27.739	-0.378	-0.378	0.000	0.000	0.000	0.000
116	A	203	ASP	-1	-0.817	-0.879	24.850	12.681	12.681	0.000	0.000	0.000	0.000
117	A	204	SER	0	-0.017	-0.028	27.331	-0.284	-0.284	0.000	0.000	0.000	0.000
118	A	205	THR	0	0.008	-0.005	30.730	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	206	ASP	-1	-0.910	-0.947	31.510	9.494	9.494	0.000	0.000	0.000	0.000
120	A	207	TYR	0	0.042	-0.001	25.505	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	208	ARG	1	0.708	0.842	30.400	-8.794	-8.794	0.000	0.000	0.000	0.000
122	A	209	ASP	-1	-0.798	-0.890	32.591	8.623	8.623	0.000	0.000	0.000	0.000
123	A	210	TYR	0	0.020	0.021	27.982	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	211	VAL	0	0.030	0.007	29.178	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	212	LEU	0	-0.057	-0.029	31.910	-0.161	-0.161	0.000	0.000	0.000	0.000
126	A	213	GLN	0	-0.023	-0.006	35.205	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	214	CYS	0	-0.095	-0.036	32.103	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	215	ASN	0	-0.048	-0.027	34.185	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	216	ALA	0	0.062	0.033	32.321	0.021	0.021	0.000	0.000	0.000	0.000
130	A	217	MET	0	-0.004	-0.006	34.075	0.054	0.054	0.000	0.000	0.000	0.000
131	A	218	GLU	-1	-0.883	-0.932	37.002	8.029	8.029	0.000	0.000	0.000	0.000
132	A	219	PRO	0	0.018	0.013	33.282	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	220	ILE	0	0.001	-0.005	31.609	0.098	0.098	0.000	0.000	0.000	0.000
134	A	221	LEU	0	-0.031	-0.020	34.485	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	222	GLY	0	0.013	0.012	37.240	-0.169	-0.169	0.000	0.000	0.000	0.000
136	A	223	LEU	0	-0.005	-0.003	31.058	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	224	PHE	0	-0.059	-0.035	34.948	0.047	0.047	0.000	0.000	0.000	0.000
138	A	225	ASN	0	-0.085	-0.030	37.476	-0.349	-0.349	0.000	0.000	0.000	0.000
139	A	226	SER	0	0.025	0.027	33.222	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	227	ASN	0	-0.012	-0.017	35.952	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	228	LYS	1	0.860	0.927	26.926	-11.374	-11.374	0.000	0.000	0.000	0.000
142	A	229	PRO	0	0.040	0.006	33.233	0.106	0.106	0.000	0.000	0.000	0.000
143	A	230	SER	0	-0.040	-0.048	27.848	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	231	LEU	0	0.016	0.029	28.930	0.163	0.163	0.000	0.000	0.000	0.000
145	A	232	ILE	0	0.015	0.011	30.310	0.029	0.029	0.000	0.000	0.000	0.000
146	A	233	ARG	1	0.792	0.890	29.613	-10.173	-10.173	0.000	0.000	0.000	0.000
147	A	234	THR	0	0.005	0.000	25.896	0.083	0.083	0.000	0.000	0.000	0.000
148	A	235	ALA	0	0.017	0.005	29.007	0.069	0.069	0.000	0.000	0.000	0.000
149	A	236	THR	0	-0.052	-0.042	31.426	-0.298	-0.298	0.000	0.000	0.000	0.000
150	A	237	TRP	0	0.004	0.025	24.855	-0.174	-0.174	0.000	0.000	0.000	0.000
151	A	238	THR	0	0.000	-0.007	28.046	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	239	LEU	0	-0.004	0.001	30.519	-0.140	-0.140	0.000	0.000	0.000	0.000
153	A	240	SER	0	-0.045	-0.036	32.583	-0.243	-0.243	0.000	0.000	0.000	0.000
154	A	241	ASN	0	0.070	0.017	28.916	-0.342	-0.342	0.000	0.000	0.000	0.000
155	A	242	LEU	0	-0.013	0.003	32.316	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	243	CYS	0	-0.062	-0.027	34.764	-0.299	-0.299	0.000	0.000	0.000	0.000
157	A	244	ARG	1	0.850	0.960	30.103	-10.475	-10.475	0.000	0.000	0.000	0.000
158	A	245	GLY	0	0.015	0.015	36.362	0.135	0.135	0.000	0.000	0.000	0.000
159	A	246	LYS	1	0.831	0.882	37.746	-7.594	-7.594	0.000	0.000	0.000	0.000
160	A	247	LYS	1	0.873	0.961	39.535	-8.038	-8.038	0.000	0.000	0.000	0.000
161	A	248	PRO	0	0.069	0.030	38.011	0.147	0.147	0.000	0.000	0.000	0.000
162	A	249	GLN	0	0.010	-0.027	39.584	0.325	0.325	0.000	0.000	0.000	0.000
163	A	250	PRO	0	0.021	0.037	38.391	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	251	ASP	-1	-0.818	-0.892	40.309	7.127	7.127	0.000	0.000	0.000	0.000
165	A	252	TRP	0	0.054	0.025	42.647	0.094	0.094	0.000	0.000	0.000	0.000
166	A	253	SER	0	-0.073	-0.042	45.033	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	254	VAL	0	0.030	0.020	39.472	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	255	VAL	0	0.037	0.003	38.948	0.031	0.031	0.000	0.000	0.000	0.000
169	A	256	SER	0	-0.054	-0.034	41.468	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	257	GLN	0	-0.038	-0.031	42.637	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	258	ALA	0	0.031	0.012	40.172	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	259	LEU	0	-0.016	0.001	42.071	0.039	0.039	0.000	0.000	0.000	0.000
173	A	260	PRO	0	0.011	-0.001	44.969	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	261	THR	0	-0.004	-0.008	39.810	-0.124	-0.124	0.000	0.000	0.000	0.000
175	A	262	LEU	0	0.038	0.012	38.839	0.038	0.038	0.000	0.000	0.000	0.000
176	A	263	ALA	0	0.003	0.001	42.376	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	264	LYS	1	0.901	0.952	43.857	-6.944	-6.944	0.000	0.000	0.000	0.000
178	A	265	LEU	0	0.026	0.021	38.068	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	266	ILE	0	-0.002	0.016	41.135	0.118	0.118	0.000	0.000	0.000	0.000
180	A	267	TYR	0	-0.038	-0.026	43.258	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	268	SER	0	-0.017	0.005	38.561	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	269	MET	0	0.020	-0.001	40.916	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	270	ASP	-1	-0.796	-0.844	34.324	9.382	9.382	0.000	0.000	0.000	0.000
184	A	271	THR	0	0.036	0.004	36.361	-0.100	-0.100	0.000	0.000	0.000	0.000
185	A	272	GLU	-1	-0.877	-0.951	29.936	10.337	10.337	0.000	0.000	0.000	0.000
186	A	273	THR	0	-0.017	-0.034	33.990	0.076	0.076	0.000	0.000	0.000	0.000
187	A	274	LEU	0	-0.023	-0.008	35.481	-0.094	-0.094	0.000	0.000	0.000	0.000
188	A	275	VAL	0	-0.019	-0.006	34.636	-0.156	-0.156	0.000	0.000	0.000	0.000
189	A	276	ASP	-1	-0.828	-0.922	31.657	9.854	9.854	0.000	0.000	0.000	0.000
190	A	277	ALA	0	-0.016	-0.003	35.209	-0.079	-0.079	0.000	0.000	0.000	0.000
191	A	278	CYS	0	-0.042	-0.031	38.314	-0.261	-0.261	0.000	0.000	0.000	0.000
192	A	279	TRP	0	0.003	0.001	35.049	-0.249	-0.249	0.000	0.000	0.000	0.000
193	A	280	ALA	0	0.033	0.028	37.136	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	281	ILE	0	-0.004	0.003	38.564	-0.148	-0.148	0.000	0.000	0.000	0.000
195	A	282	SER	0	-0.073	-0.025	40.002	-0.159	-0.159	0.000	0.000	0.000	0.000
196	A	283	TYR	0	-0.003	-0.016	34.822	-0.079	-0.079	0.000	0.000	0.000	0.000
197	A	284	LEU	0	0.004	0.011	40.930	-0.123	-0.123	0.000	0.000	0.000	0.000
198	A	285	SER	0	-0.033	-0.047	43.316	-0.163	-0.163	0.000	0.000	0.000	0.000
199	A	286	ASP	-1	-0.836	-0.886	43.162	7.214	7.214	0.000	0.000	0.000	0.000
200	A	287	GLY	0	0.043	0.005	44.727	0.162	0.162	0.000	0.000	0.000	0.000
201	A	288	PRO	0	-0.024	0.012	47.379	-0.098	-0.098	0.000	0.000	0.000	0.000
202	A	289	GLN	0	0.117	0.045	50.879	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	290	GLU	-1	-0.876	-0.943	52.211	5.964	5.964	0.000	0.000	0.000	0.000
204	A	291	ALA	0	-0.011	-0.001	47.551	0.018	0.018	0.000	0.000	0.000	0.000
205	A	292	ILE	0	-0.001	-0.004	49.488	0.043	0.043	0.000	0.000	0.000	0.000
206	A	293	GLN	0	-0.045	-0.030	51.049	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	294	ALA	0	0.036	0.030	49.638	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	295	VAL	0	0.004	-0.006	46.840	0.042	0.042	0.000	0.000	0.000	0.000
209	A	296	ILE	0	-0.024	-0.019	49.551	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	297	ASP	-1	-0.857	-0.914	53.015	5.801	5.801	0.000	0.000	0.000	0.000
211	A	298	VAL	0	-0.090	-0.035	48.036	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	299	ARG	1	0.879	0.925	50.700	-5.614	-5.614	0.000	0.000	0.000	0.000
213	A	300	ILE	0	0.037	0.036	45.733	0.006	0.006	0.000	0.000	0.000	0.000
214	A	301	PRO	0	0.029	0.007	49.502	0.038	0.038	0.000	0.000	0.000	0.000
215	A	302	LYS	1	0.874	0.941	51.328	-5.832	-5.832	0.000	0.000	0.000	0.000
216	A	303	ARG	1	0.888	0.932	45.329	-6.849	-6.849	0.000	0.000	0.000	0.000
217	A	304	LEU	0	0.029	0.004	45.033	0.087	0.087	0.000	0.000	0.000	0.000
218	A	305	VAL	0	-0.001	-0.008	48.059	0.071	0.071	0.000	0.000	0.000	0.000
219	A	306	GLU	-1	-0.902	-0.938	49.561	6.282	6.282	0.000	0.000	0.000	0.000
220	A	307	LEU	0	-0.009	0.002	43.302	0.036	0.036	0.000	0.000	0.000	0.000
221	A	308	LEU	0	-0.027	-0.001	45.606	0.136	0.136	0.000	0.000	0.000	0.000
222	A	309	SER	0	-0.104	-0.053	47.812	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	310	HIS	0	0.061	0.036	40.564	0.034	0.034	0.000	0.000	0.000	0.000
224	A	311	GLU	-1	-0.881	-0.942	42.812	7.224	7.224	0.000	0.000	0.000	0.000
225	A	312	SER	0	-0.008	0.006	37.734	0.087	0.087	0.000	0.000	0.000	0.000
226	A	313	THR	0	0.047	0.005	39.032	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	314	LEU	0	-0.042	-0.014	33.935	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	315	VAL	0	0.022	0.023	37.842	0.114	0.114	0.000	0.000	0.000	0.000
229	A	316	GLN	0	-0.028	-0.030	40.293	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	317	THR	0	-0.049	-0.035	39.551	-0.149	-0.149	0.000	0.000	0.000	0.000
231	A	318	PRO	0	0.025	0.023	38.342	-0.129	-0.129	0.000	0.000	0.000	0.000
232	A	319	ALA	0	0.029	0.019	40.949	-0.122	-0.122	0.000	0.000	0.000	0.000
233	A	320	LEU	0	-0.012	-0.019	44.084	-0.162	-0.162	0.000	0.000	0.000	0.000
234	A	321	ARG	1	0.848	0.911	41.617	-7.682	-7.682	0.000	0.000	0.000	0.000
235	A	322	ALA	0	0.025	0.004	43.906	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	323	VAL	0	-0.037	-0.023	45.547	-0.148	-0.148	0.000	0.000	0.000	0.000
237	A	324	GLY	0	0.012	-0.002	48.190	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	325	ASN	0	-0.006	-0.014	44.214	-0.141	-0.141	0.000	0.000	0.000	0.000
239	A	326	ILE	0	-0.010	0.012	48.640	-0.108	-0.108	0.000	0.000	0.000	0.000
240	A	327	VAL	0	-0.050	-0.022	51.175	-0.114	-0.114	0.000	0.000	0.000	0.000
241	A	328	THR	0	-0.064	-0.027	50.731	-0.081	-0.081	0.000	0.000	0.000	0.000
242	A	329	GLY	0	-0.007	0.002	53.564	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	330	ASN	0	-0.023	-0.015	55.362	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	331	ASP	-1	-0.739	-0.873	58.852	5.198	5.198	0.000	0.000	0.000	0.000
245	A	332	LEU	0	-0.032	-0.024	61.318	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	333	GLN	0	-0.031	-0.035	55.229	0.034	0.034	0.000	0.000	0.000	0.000
247	A	334	THR	0	0.068	0.030	56.720	0.111	0.111	0.000	0.000	0.000	0.000
248	A	335	GLN	0	0.014	0.003	57.825	0.007	0.007	0.000	0.000	0.000	0.000
249	A	336	VAL	0	-0.028	-0.002	55.815	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	337	VAL	0	0.019	0.009	53.141	0.030	0.030	0.000	0.000	0.000	0.000
251	A	338	ILE	0	0.000	-0.004	55.884	0.018	0.018	0.000	0.000	0.000	0.000
252	A	339	ASN	0	-0.018	-0.002	58.894	-0.060	-0.060	0.000	0.000	0.000	0.000
253	A	340	ALA	0	-0.034	0.003	54.803	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	341	GLY	0	-0.014	-0.006	56.003	0.067	0.067	0.000	0.000	0.000	0.000
255	A	342	VAL	0	0.039	0.016	52.757	0.050	0.050	0.000	0.000	0.000	0.000
256	A	343	LEU	0	0.043	0.023	55.074	0.067	0.067	0.000	0.000	0.000	0.000
257	A	344	PRO	0	-0.021	-0.024	57.373	0.009	0.009	0.000	0.000	0.000	0.000
258	A	345	ALA	0	0.022	0.018	52.175	0.033	0.033	0.000	0.000	0.000	0.000
259	A	346	LEU	0	0.012	0.001	51.710	0.102	0.102	0.000	0.000	0.000	0.000
260	A	347	ARG	1	0.904	0.948	53.805	-5.390	-5.390	0.000	0.000	0.000	0.000
261	A	348	LEU	0	-0.046	-0.025	52.116	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	349	LEU	0	0.009	0.014	47.500	0.082	0.082	0.000	0.000	0.000	0.000
263	A	350	LEU	0	0.006	0.002	50.138	0.107	0.107	0.000	0.000	0.000	0.000
264	A	351	SER	0	-0.059	-0.027	52.276	-0.060	-0.060	0.000	0.000	0.000	0.000
265	A	352	SER	0	0.017	0.018	45.996	0.083	0.083	0.000	0.000	0.000	0.000
266	A	353	PRO	0	-0.006	-0.014	44.709	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	354	LYS	1	0.944	0.974	39.830	-7.783	-7.783	0.000	0.000	0.000	0.000
268	A	355	GLU	-1	-0.695	-0.827	44.213	6.532	6.532	0.000	0.000	0.000	0.000
269	A	356	ASN	0	0.014	-0.009	40.680	-0.228	-0.228	0.000	0.000	0.000	0.000
270	A	357	ILE	0	0.002	0.012	42.431	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	358	LYS	1	0.907	0.969	45.732	-6.675	-6.675	0.000	0.000	0.000	0.000
272	A	359	LYS	1	0.824	0.905	44.080	-7.387	-7.387	0.000	0.000	0.000	0.000
273	A	360	GLU	-1	-0.749	-0.842	43.791	7.333	7.333	0.000	0.000	0.000	0.000
274	A	361	ALA	0	0.007	0.031	48.144	-0.074	-0.074	0.000	0.000	0.000	0.000
275	A	362	CYS	0	-0.037	-0.025	50.794	-0.159	-0.159	0.000	0.000	0.000	0.000
276	A	363	TRP	0	-0.014	0.009	47.519	-0.065	-0.065	0.000	0.000	0.000	0.000
277	A	364	THR	0	0.017	0.003	50.089	-0.063	-0.063	0.000	0.000	0.000	0.000
278	A	365	ILE	0	-0.008	-0.014	52.581	-0.102	-0.102	0.000	0.000	0.000	0.000
279	A	366	SER	0	-0.036	-0.019	54.551	-0.123	-0.123	0.000	0.000	0.000	0.000
280	A	367	ASN	0	0.011	0.012	52.444	-0.154	-0.154	0.000	0.000	0.000	0.000
281	A	368	ILE	0	-0.020	-0.009	55.607	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	369	THR	0	-0.087	-0.064	58.695	-0.069	-0.069	0.000	0.000	0.000	0.000
283	A	370	ALA	0	0.004	0.009	59.185	-0.081	-0.081	0.000	0.000	0.000	0.000
284	A	371	GLY	0	0.007	0.030	61.116	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	372	ASN	0	-0.046	-0.038	62.739	-0.113	-0.113	0.000	0.000	0.000	0.000
286	A	373	THR	0	0.032	-0.019	66.097	0.030	0.030	0.000	0.000	0.000	0.000
287	A	374	GLU	-1	-0.863	-0.913	67.903	4.610	4.610	0.000	0.000	0.000	0.000
288	A	375	GLN	0	-0.046	-0.035	62.026	0.052	0.052	0.000	0.000	0.000	0.000
289	A	376	ILE	0	0.006	0.016	63.580	0.059	0.059	0.000	0.000	0.000	0.000
290	A	377	GLN	0	-0.069	-0.034	65.143	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	378	ALA	0	0.027	0.022	63.698	0.003	0.003	0.000	0.000	0.000	0.000
292	A	379	VAL	0	-0.014	-0.012	60.155	0.059	0.059	0.000	0.000	0.000	0.000
293	A	380	ILE	0	-0.019	-0.014	62.651	0.038	0.038	0.000	0.000	0.000	0.000
294	A	381	ASP	-1	-0.819	-0.901	65.543	4.738	4.738	0.000	0.000	0.000	0.000
295	A	382	ALA	0	-0.082	-0.023	60.914	0.004	0.004	0.000	0.000	0.000	0.000
296	A	383	ASN	0	-0.068	-0.046	61.647	0.060	0.060	0.000	0.000	0.000	0.000
297	A	384	LEU	0	0.015	0.012	57.485	0.068	0.068	0.000	0.000	0.000	0.000
298	A	385	ILE	0	0.040	0.021	60.167	0.072	0.072	0.000	0.000	0.000	0.000
299	A	386	PRO	0	0.035	0.023	62.138	0.049	0.049	0.000	0.000	0.000	0.000
300	A	387	PRO	0	-0.069	-0.036	57.245	0.035	0.035	0.000	0.000	0.000	0.000
301	A	388	LEU	0	0.048	0.020	56.446	0.093	0.093	0.000	0.000	0.000	0.000
302	A	389	VAL	0	0.027	0.018	58.800	0.068	0.068	0.000	0.000	0.000	0.000
303	A	390	LYS	1	0.989	1.006	57.245	-5.566	-5.566	0.000	0.000	0.000	0.000
304	A	391	LEU	0	-0.041	-0.025	53.048	0.074	0.074	0.000	0.000	0.000	0.000
305	A	392	LEU	0	0.024	0.008	55.938	0.091	0.091	0.000	0.000	0.000	0.000
306	A	393	GLU	-1	-0.917	-0.942	58.285	5.230	5.230	0.000	0.000	0.000	0.000
307	A	394	VAL	0	-0.046	-0.025	55.081	0.025	0.025	0.000	0.000	0.000	0.000
308	A	395	ALA	0	-0.048	-0.001	52.003	0.094	0.094	0.000	0.000	0.000	0.000
309	A	396	GLU	-1	-0.881	-0.946	46.341	6.986	6.986	0.000	0.000	0.000	0.000
310	A	397	TYR	0	0.046	0.016	50.134	-0.045	-0.045	0.000	0.000	0.000	0.000
311	A	398	LYS	1	0.974	0.967	43.105	-7.449	-7.449	0.000	0.000	0.000	0.000
312	A	399	THR	0	-0.040	-0.051	49.127	0.070	0.070	0.000	0.000	0.000	0.000
313	A	400	LYS	1	0.799	0.891	50.761	-5.796	-5.796	0.000	0.000	0.000	0.000
314	A	401	LYS	1	0.820	0.921	50.584	-6.434	-6.434	0.000	0.000	0.000	0.000
315	A	402	GLU	-1	-0.879	-0.952	50.398	6.225	6.225	0.000	0.000	0.000	0.000
316	A	403	ALA	0	0.002	0.002	53.761	-0.086	-0.086	0.000	0.000	0.000	0.000
317	A	404	CYS	0	-0.047	-0.011	56.374	-0.146	-0.146	0.000	0.000	0.000	0.000
318	A	405	TRP	0	0.041	0.012	54.114	-0.156	-0.156	0.000	0.000	0.000	0.000
319	A	406	ALA	0	-0.017	0.002	57.195	-0.088	-0.088	0.000	0.000	0.000	0.000
320	A	407	ILE	0	0.010	0.006	59.020	-0.098	-0.098	0.000	0.000	0.000	0.000
321	A	408	SER	0	-0.035	-0.026	61.518	-0.125	-0.125	0.000	0.000	0.000	0.000
322	A	409	ASN	0	0.006	0.002	58.650	-0.133	-0.133	0.000	0.000	0.000	0.000
323	A	410	ALA	0	0.020	0.015	62.784	-0.071	-0.071	0.000	0.000	0.000	0.000
324	A	411	SER	0	-0.037	-0.041	64.814	-0.114	-0.114	0.000	0.000	0.000	0.000
325	A	412	SER	0	0.032	0.010	65.444	-0.098	-0.098	0.000	0.000	0.000	0.000
326	A	413	GLY	0	-0.003	0.008	68.013	-0.054	-0.054	0.000	0.000	0.000	0.000
327	A	414	GLY	0	-0.019	-0.021	69.639	-0.059	-0.059	0.000	0.000	0.000	0.000
328	A	415	LEU	0	-0.053	-0.021	72.364	-0.068	-0.068	0.000	0.000	0.000	0.000
329	A	416	GLN	0	0.012	0.005	70.949	-0.059	-0.059	0.000	0.000	0.000	0.000
330	A	417	ARG	1	0.847	0.903	71.299	-4.568	-4.568	0.000	0.000	0.000	0.000
331	A	418	PRO	0	0.094	0.051	73.570	0.059	0.059	0.000	0.000	0.000	0.000
332	A	419	ASP	-1	-0.842	-0.924	75.070	4.232	4.232	0.000	0.000	0.000	0.000
333	A	420	ILE	0	-0.039	-0.009	68.681	0.035	0.035	0.000	0.000	0.000	0.000
334	A	421	ILE	0	0.008	0.012	70.059	0.061	0.061	0.000	0.000	0.000	0.000
335	A	422	ARG	1	0.806	0.879	71.932	-4.103	-4.103	0.000	0.000	0.000	0.000
336	A	423	TYR	0	0.014	-0.002	66.725	0.036	0.036	0.000	0.000	0.000	0.000
337	A	424	LEU	0	0.029	-0.002	65.707	0.047	0.047	0.000	0.000	0.000	0.000
338	A	425	VAL	0	0.014	0.009	68.694	0.056	0.056	0.000	0.000	0.000	0.000
339	A	426	SER	0	-0.037	-0.003	71.217	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	427	GLN	0	-0.086	-0.037	66.647	0.051	0.051	0.000	0.000	0.000	0.000
341	A	428	GLY	0	0.009	0.013	66.820	0.076	0.076	0.000	0.000	0.000	0.000
342	A	429	CYS	0	-0.042	-0.035	65.291	0.063	0.063	0.000	0.000	0.000	0.000
343	A	430	ILE	0	0.047	0.022	65.815	0.061	0.061	0.000	0.000	0.000	0.000
344	A	431	LYS	1	0.873	0.918	66.263	-4.842	-4.842	0.000	0.000	0.000	0.000
345	A	432	PRO	0	0.013	0.006	61.874	0.036	0.036	0.000	0.000	0.000	0.000
346	A	433	LEU	0	0.018	0.010	62.340	0.083	0.083	0.000	0.000	0.000	0.000
347	A	434	CYS	0	-0.027	-0.013	63.803	0.012	0.012	0.000	0.000	0.000	0.000
348	A	435	ASP	-1	-0.856	-0.922	62.626	5.014	5.014	0.000	0.000	0.000	0.000
349	A	436	LEU	0	-0.033	-0.015	57.234	0.100	0.100	0.000	0.000	0.000	0.000
350	A	437	LEU	0	-0.017	-0.023	60.268	0.078	0.078	0.000	0.000	0.000	0.000
351	A	438	GLU	-1	-0.859	-0.913	61.974	5.064	5.064	0.000	0.000	0.000	0.000
352	A	439	ILE	0	-0.081	-0.036	55.782	0.076	0.076	0.000	0.000	0.000	0.000
353	A	440	ALA	0	-0.043	-0.003	56.046	0.126	0.126	0.000	0.000	0.000	0.000
354	A	441	ASP	-1	-0.748	-0.864	53.454	6.051	6.051	0.000	0.000	0.000	0.000
355	A	442	ASN	0	0.101	0.027	55.873	-0.097	-0.097	0.000	0.000	0.000	0.000
356	A	443	ARG	1	0.910	0.978	55.534	-5.588	-5.588	0.000	0.000	0.000	0.000
357	A	444	ILE	0	0.026	-0.004	54.559	-0.070	-0.070	0.000	0.000	0.000	0.000
358	A	445	ILE	0	0.034	0.048	57.835	-0.095	-0.095	0.000	0.000	0.000	0.000
359	A	446	GLU	-1	-0.817	-0.900	60.755	5.237	5.237	0.000	0.000	0.000	0.000
360	A	447	VAL	0	-0.020	-0.007	58.153	-0.078	-0.078	0.000	0.000	0.000	0.000
361	A	448	THR	0	-0.004	-0.022	60.822	-0.063	-0.063	0.000	0.000	0.000	0.000
362	A	449	LEU	0	-0.002	-0.007	63.131	-0.085	-0.085	0.000	0.000	0.000	0.000
363	A	450	ASP	-1	-0.866	-0.934	64.284	4.921	4.921	0.000	0.000	0.000	0.000
364	A	451	ALA	0	-0.034	-0.003	64.490	-0.072	-0.072	0.000	0.000	0.000	0.000
365	A	452	LEU	0	-0.009	-0.017	66.558	-0.084	-0.084	0.000	0.000	0.000	0.000
366	A	453	GLU	-1	-0.773	-0.862	69.143	4.496	4.496	0.000	0.000	0.000	0.000
367	A	454	ASN	0	-0.003	0.005	67.823	-0.154	-0.154	0.000	0.000	0.000	0.000
368	A	455	ILE	0	-0.001	-0.006	68.386	-0.071	-0.071	0.000	0.000	0.000	0.000
369	A	456	LEU	0	-0.002	0.021	72.398	-0.072	-0.072	0.000	0.000	0.000	0.000
370	A	457	LYS	1	0.887	0.942	71.853	-4.589	-4.589	0.000	0.000	0.000	0.000
371	A	458	MET	0	-0.047	-0.006	75.012	-0.050	-0.050	0.000	0.000	0.000	0.000
372	A	459	GLY	0	0.037	0.009	76.620	-0.052	-0.052	0.000	0.000	0.000	0.000
373	A	460	GLU	-1	-0.815	-0.894	78.438	3.926	3.926	0.000	0.000	0.000	0.000
374	A	461	ALA	0	0.032	0.012	79.914	-0.060	-0.060	0.000	0.000	0.000	0.000
375	A	462	ASP	-1	-0.903	-0.936	80.090	3.987	3.987	0.000	0.000	0.000	0.000
376	A	463	LYS	1	0.808	0.903	82.154	-3.935	-3.935	0.000	0.000	0.000	0.000
377	A	464	GLU	-1	-0.991	-0.974	85.044	3.740	3.740	0.000	0.000	0.000	0.000
378	A	465	ALA	0	-0.008	0.006	84.820	-0.043	-0.043	0.000	0.000	0.000	0.000
379	A	466	ARG	1	0.846	0.903	86.830	-3.642	-3.642	0.000	0.000	0.000	0.000
380	A	467	GLY	0	0.075	0.046	85.922	-0.031	-0.031	0.000	0.000	0.000	0.000
381	A	468	LEU	0	-0.065	-0.026	86.982	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	469	ASN	0	-0.062	-0.047	84.439	-0.048	-0.048	0.000	0.000	0.000	0.000
383	A	470	ILE	0	0.033	0.015	82.165	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	471	ASN	0	-0.015	-0.022	78.528	0.038	0.038	0.000	0.000	0.000	0.000
385	A	472	GLU	-1	-0.828	-0.910	79.572	4.030	4.030	0.000	0.000	0.000	0.000
386	A	473	ASN	0	-0.008	-0.020	74.840	0.040	0.040	0.000	0.000	0.000	0.000
387	A	474	ALA	0	0.026	0.004	75.246	0.061	0.061	0.000	0.000	0.000	0.000
388	A	475	ASP	-1	-0.880	-0.925	76.880	4.105	4.105	0.000	0.000	0.000	0.000
389	A	476	PHE	0	-0.007	-0.019	73.808	0.032	0.032	0.000	0.000	0.000	0.000
390	A	477	ILE	0	-0.005	-0.010	71.340	0.068	0.068	0.000	0.000	0.000	0.000
391	A	478	GLU	-1	-0.909	-0.948	72.684	4.257	4.257	0.000	0.000	0.000	0.000
392	A	479	LYS	1	0.850	0.919	74.520	-4.089	-4.089	0.000	0.000	0.000	0.000
393	A	480	ALA	0	-0.077	-0.022	69.590	0.042	0.042	0.000	0.000	0.000	0.000
394	A	481	GLY	0	0.024	0.008	69.591	0.086	0.086	0.000	0.000	0.000	0.000
395	A	482	GLY	0	0.001	-0.024	69.297	0.054	0.054	0.000	0.000	0.000	0.000
396	A	483	MET	0	-0.011	0.002	70.315	0.010	0.010	0.000	0.000	0.000	0.000
397	A	484	GLU	-1	-0.860	-0.916	70.489	4.536	4.536	0.000	0.000	0.000	0.000
398	A	485	LYS	1	0.806	0.909	65.268	-4.944	-4.944	0.000	0.000	0.000	0.000
399	A	486	ILE	0	0.019	0.002	68.313	0.049	0.049	0.000	0.000	0.000	0.000
400	A	487	PHE	0	0.045	0.029	69.827	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	488	ASN	0	-0.010	-0.018	67.938	-0.029	-0.029	0.000	0.000	0.000	0.000
402	A	489	CYS	0	-0.094	-0.039	66.070	0.076	0.076	0.000	0.000	0.000	0.000
403	A	490	GLN	0	-0.020	-0.016	67.421	0.002	0.002	0.000	0.000	0.000	0.000
404	A	491	GLN	0	-0.063	-0.035	67.846	-0.076	-0.076	0.000	0.000	0.000	0.000
405	A	492	ASN	0	-0.030	-0.014	61.527	0.076	0.076	0.000	0.000	0.000	0.000
406	A	493	GLU	-1	-0.873	-0.949	60.306	5.351	5.351	0.000	0.000	0.000	0.000
407	A	494	ASN	0	-0.071	-0.030	61.273	0.006	0.006	0.000	0.000	0.000	0.000
408	A	495	ASP	-1	-0.856	-0.937	63.312	5.009	5.009	0.000	0.000	0.000	0.000
409	A	496	LYS	1	0.842	0.895	59.976	-5.436	-5.436	0.000	0.000	0.000	0.000
410	A	497	ILE	0	-0.051	-0.015	61.168	-0.030	-0.030	0.000	0.000	0.000	0.000
411	A	498	TYR	0	0.015	0.028	65.730	-0.071	-0.071	0.000	0.000	0.000	0.000
412	A	499	GLU	-1	-0.908	-0.961	68.707	4.604	4.604	0.000	0.000	0.000	0.000
413	A	500	LYS	1	0.795	0.902	66.504	-4.897	-4.897	0.000	0.000	0.000	0.000
414	A	501	ALA	0	-0.011	-0.014	68.684	-0.053	-0.053	0.000	0.000	0.000	0.000
415	A	502	TYR	0	-0.065	-0.044	70.571	-0.048	-0.048	0.000	0.000	0.000	0.000
416	A	503	LYS	1	0.894	0.939	72.752	-4.548	-4.548	0.000	0.000	0.000	0.000
417	A	504	ILE	0	-0.042	-0.016	70.077	-0.062	-0.062	0.000	0.000	0.000	0.000
418	A	505	ILE	0	-0.013	-0.009	73.717	-0.053	-0.053	0.000	0.000	0.000	0.000
419	A	506	GLU	-1	-0.897	-0.927	76.183	4.075	4.075	0.000	0.000	0.000	0.000
420	A	507	THR	0	-0.092	-0.051	77.742	-0.068	-0.068	0.000	0.000	0.000	0.000
421	A	508	TYR	0	-0.046	-0.037	75.391	-0.054	-0.054	0.000	0.000	0.000	0.000
422	A	509	PHE	0	-0.062	-0.029	74.590	0.001	0.001	0.000	0.000	0.000	0.000
423	A	510	GLY	0	0.018	0.027	79.631	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:GLU)