FMO DATABASE

FMODB ID: NNM3Q

Calculation Name: 5IOJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IOJ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A077

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	491
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9606851.450703
FMO2-HF: Nuclear repulsion	9421341.294087
FMO2-HF: Total energy	-185510.156616
FMO2-MP2: Total energy	-186056.078968

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:GLN)

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

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.
-11.277	-12.713	15.206	-7.022	-6.747	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.028

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	VAL	0	-0.028	-0.010	3.172	-2.614	-0.302	0.125	-0.986	-1.451	-0.003
4	A	91	ILE	0	-0.008	0.001	4.550	1.104	1.214	-0.001	-0.013	-0.097	0.000
5	A	92	GLY	0	0.023	0.004	7.861	0.100	0.100	0.000	0.000	0.000	0.000
6	A	93	PRO	0	-0.005	-0.023	11.002	0.111	0.111	0.000	0.000	0.000	0.000
7	A	94	GLY	0	-0.015	0.006	14.410	0.103	0.103	0.000	0.000	0.000	0.000
8	A	95	ASP	-1	-0.824	-0.902	10.110	-1.873	-1.873	0.000	0.000	0.000	0.000
9	A	96	ARG	1	0.899	0.953	13.428	0.755	0.755	0.000	0.000	0.000	0.000
10	A	97	PRO	0	0.048	0.019	10.419	0.046	0.046	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.777	-0.873	10.876	-0.729	-0.729	0.000	0.000	0.000	0.000
12	A	99	THR	0	0.002	-0.012	12.466	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	100	GLY	0	-0.002	0.011	14.519	0.071	0.071	0.000	0.000	0.000	0.000
14	A	101	LEU	0	-0.020	-0.008	12.315	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	102	GLN	0	0.015	-0.022	6.112	0.363	0.363	0.000	0.000	0.000	0.000
16	A	103	GLY	0	-0.008	-0.027	10.299	0.142	0.142	0.000	0.000	0.000	0.000
17	A	104	GLN	0	0.012	0.011	12.794	0.062	0.062	0.000	0.000	0.000	0.000
18	A	105	THR	0	-0.024	-0.017	15.690	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	106	THR	0	0.067	0.040	17.711	0.054	0.054	0.000	0.000	0.000	0.000
20	A	107	ILE	0	0.061	0.014	20.254	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	108	GLU	-1	-0.932	-0.955	21.088	-0.266	-0.266	0.000	0.000	0.000	0.000
22	A	109	ASP	-1	-0.764	-0.858	19.198	-0.462	-0.462	0.000	0.000	0.000	0.000
23	A	110	VAL	0	-0.040	-0.018	22.743	0.001	0.001	0.000	0.000	0.000	0.000
24	A	111	VAL	0	-0.055	-0.028	25.188	0.009	0.009	0.000	0.000	0.000	0.000
25	A	112	SER	0	-0.027	-0.010	24.668	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	113	GLY	0	-0.007	0.000	26.541	0.003	0.003	0.000	0.000	0.000	0.000
27	A	114	ARG	1	0.825	0.915	17.412	0.581	0.581	0.000	0.000	0.000	0.000
28	A	115	SER	0	-0.046	-0.045	21.320	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	116	LYS	1	0.953	0.971	22.400	0.235	0.235	0.000	0.000	0.000	0.000
30	A	117	LEU	0	-0.029	-0.001	22.379	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	118	PRO	0	-0.001	-0.008	19.119	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	119	TYR	0	-0.081	-0.065	14.537	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	120	HIS	0	-0.050	-0.029	13.063	0.086	0.086	0.000	0.000	0.000	0.000
34	A	121	ALA	0	0.019	0.014	8.846	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	122	GLY	0	0.041	0.024	8.938	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	123	VAL	0	-0.059	-0.023	9.919	0.259	0.259	0.000	0.000	0.000	0.000
37	A	124	ARG	1	0.889	0.937	13.055	0.517	0.517	0.000	0.000	0.000	0.000
38	A	125	LEU	0	-0.002	-0.004	16.787	0.035	0.035	0.000	0.000	0.000	0.000
39	A	126	VAL	0	-0.104	-0.056	19.619	0.019	0.019	0.000	0.000	0.000	0.000
40	A	127	GLY	0	0.076	0.029	22.121	0.027	0.027	0.000	0.000	0.000	0.000
41	A	128	ARG	1	0.912	0.963	23.345	0.341	0.341	0.000	0.000	0.000	0.000
42	A	129	THR	0	-0.033	-0.008	25.548	0.019	0.019	0.000	0.000	0.000	0.000
43	A	130	ASP	-1	-0.780	-0.890	28.020	-0.215	-0.215	0.000	0.000	0.000	0.000
44	A	131	ILE	0	-0.090	-0.058	28.440	0.013	0.013	0.000	0.000	0.000	0.000
45	A	132	TRP	0	-0.012	-0.026	32.140	0.009	0.009	0.000	0.000	0.000	0.000
46	A	133	ASN	0	0.010	0.024	32.443	0.000	0.000	0.000	0.000	0.000	0.000
47	A	134	ARG	1	0.825	0.902	31.302	0.158	0.158	0.000	0.000	0.000	0.000
48	A	135	GLY	0	0.042	0.030	30.363	0.007	0.007	0.000	0.000	0.000	0.000
49	A	136	GLY	0	0.062	0.021	30.840	0.007	0.007	0.000	0.000	0.000	0.000
50	A	137	ASN	0	-0.051	-0.011	27.498	0.022	0.022	0.000	0.000	0.000	0.000
51	A	138	LEU	0	0.016	-0.003	25.996	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	139	GLN	0	0.045	0.031	25.398	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	140	LEU	0	-0.039	-0.007	22.748	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	141	SER	0	-0.044	-0.021	25.994	0.014	0.014	0.000	0.000	0.000	0.000
55	A	142	TRP	0	0.029	-0.003	22.618	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	143	VAL	0	0.021	0.022	28.839	0.011	0.011	0.000	0.000	0.000	0.000
57	A	144	ASP	-1	-0.809	-0.887	30.895	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	145	GLN	0	0.018	0.002	29.179	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	146	CYS	0	0.021	0.027	30.487	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	147	ALA	0	0.027	0.021	27.468	0.002	0.002	0.000	0.000	0.000	0.000
61	A	148	TYR	0	-0.030	-0.040	29.277	0.009	0.009	0.000	0.000	0.000	0.000
62	A	149	VAL	0	0.050	0.017	27.411	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	150	SER	0	-0.013	-0.016	29.700	0.003	0.003	0.000	0.000	0.000	0.000
64	A	151	THR	0	-0.022	-0.016	30.632	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	152	PHE	0	-0.014	-0.017	28.833	0.009	0.009	0.000	0.000	0.000	0.000
66	A	153	LYS	1	0.809	0.908	33.453	0.068	0.068	0.000	0.000	0.000	0.000
67	A	154	GLN	0	-0.009	-0.032	34.399	0.008	0.008	0.000	0.000	0.000	0.000
68	A	155	ALA	0	-0.005	0.008	36.453	0.004	0.004	0.000	0.000	0.000	0.000
69	A	156	GLY	0	0.053	0.032	36.549	0.006	0.006	0.000	0.000	0.000	0.000
70	A	157	PRO	0	0.019	0.022	33.663	0.001	0.001	0.000	0.000	0.000	0.000
71	A	158	ILE	0	0.060	0.041	35.735	0.002	0.002	0.000	0.000	0.000	0.000
72	A	159	THR	0	-0.046	-0.017	38.958	0.007	0.007	0.000	0.000	0.000	0.000
73	A	160	ALA	0	-0.011	-0.001	41.391	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	161	ASN	0	0.109	0.050	40.755	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	162	SER	0	-0.061	-0.059	43.667	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	163	ARG	1	0.916	0.958	46.105	0.041	0.041	0.000	0.000	0.000	0.000
77	A	164	SER	0	0.006	-0.007	42.008	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	165	ALA	0	0.044	0.023	43.354	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	166	LEU	0	-0.047	-0.036	44.528	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	167	PHE	0	-0.011	-0.004	39.437	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	168	LEU	0	0.020	0.025	39.412	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	169	ARG	1	0.970	1.001	41.649	0.083	0.083	0.000	0.000	0.000	0.000
83	A	170	GLU	-1	-0.930	-0.941	40.846	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	171	PRO	0	-0.002	-0.012	36.931	0.002	0.002	0.000	0.000	0.000	0.000
85	A	172	ALA	0	0.060	0.017	36.780	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	173	GLY	0	0.071	0.029	36.422	0.005	0.005	0.000	0.000	0.000	0.000
87	A	174	VAL	0	-0.039	-0.004	33.294	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	175	ALA	0	-0.004	0.018	32.457	0.005	0.005	0.000	0.000	0.000	0.000
89	A	176	VAL	0	-0.034	-0.020	32.843	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	177	ILE	0	0.002	-0.007	29.018	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	178	ASP	-1	-0.810	-0.882	31.784	-0.144	-0.144	0.000	0.000	0.000	0.000
92	A	179	VAL	0	0.007	-0.007	26.336	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	180	ARG	1	0.830	0.875	29.090	0.126	0.126	0.000	0.000	0.000	0.000
94	A	181	ASP	-1	-0.800	-0.875	29.937	-0.220	-0.220	0.000	0.000	0.000	0.000
95	A	182	PRO	0	-0.003	-0.008	24.814	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	183	ARG	1	0.862	0.919	25.805	0.214	0.214	0.000	0.000	0.000	0.000
97	A	184	ALA	0	-0.058	-0.029	27.279	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	185	PRO	0	-0.009	0.020	26.506	0.017	0.017	0.000	0.000	0.000	0.000
99	A	186	LYS	1	0.937	0.958	29.690	0.142	0.142	0.000	0.000	0.000	0.000
100	A	187	PRO	0	0.013	0.030	32.395	0.009	0.009	0.000	0.000	0.000	0.000
101	A	188	VAL	0	-0.083	-0.043	34.415	0.005	0.005	0.000	0.000	0.000	0.000
102	A	189	ARG	1	0.919	0.950	37.211	0.104	0.104	0.000	0.000	0.000	0.000
103	A	190	LEU	0	0.011	0.021	36.834	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	191	LEU	0	-0.050	-0.021	37.166	0.006	0.006	0.000	0.000	0.000	0.000
105	A	192	ARG	1	0.855	0.895	39.106	0.087	0.087	0.000	0.000	0.000	0.000
106	A	193	ASP	-1	-0.796	-0.851	41.636	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	194	ARG	1	0.881	0.926	42.174	0.044	0.044	0.000	0.000	0.000	0.000
108	A	195	GLY	0	-0.019	-0.011	40.220	0.000	0.000	0.000	0.000	0.000	0.000
109	A	196	SER	0	-0.044	-0.038	37.451	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	197	ILE	0	-0.032	-0.015	37.470	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	198	ASP	-1	-0.785	-0.899	36.516	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	199	ALA	0	0.016	0.010	33.988	0.004	0.004	0.000	0.000	0.000	0.000
113	A	200	VAL	0	0.007	0.015	30.897	0.002	0.002	0.000	0.000	0.000	0.000
114	A	201	GLU	-1	-0.763	-0.855	27.002	-0.107	-0.107	0.000	0.000	0.000	0.000
115	A	202	THR	0	-0.059	-0.033	29.861	0.001	0.001	0.000	0.000	0.000	0.000
116	A	203	MET	0	-0.045	-0.030	29.756	0.003	0.003	0.000	0.000	0.000	0.000
117	A	204	HIS	0	0.041	0.044	28.130	0.000	0.000	0.000	0.000	0.000	0.000
118	A	205	ALA	0	0.006	-0.008	30.389	0.003	0.003	0.000	0.000	0.000	0.000
119	A	206	ILE	0	-0.015	0.007	30.473	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	207	ALA	0	-0.019	-0.012	31.843	0.000	0.000	0.000	0.000	0.000	0.000
121	A	208	ALA	0	0.022	0.011	33.105	0.003	0.003	0.000	0.000	0.000	0.000
122	A	209	PRO	0	0.013	-0.013	35.763	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	210	GLY	0	-0.011	0.006	38.673	0.002	0.002	0.000	0.000	0.000	0.000
124	A	211	ARG	1	0.781	0.864	38.415	0.039	0.039	0.000	0.000	0.000	0.000
125	A	212	LYS	1	0.859	0.929	35.074	0.081	0.081	0.000	0.000	0.000	0.000
126	A	213	VAL	0	-0.014	0.011	35.942	0.001	0.001	0.000	0.000	0.000	0.000
127	A	214	LEU	0	0.003	0.017	33.305	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	215	VAL	0	-0.031	-0.020	34.935	0.005	0.005	0.000	0.000	0.000	0.000
129	A	216	ALA	0	0.030	0.010	34.709	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	217	GLY	0	-0.002	-0.002	35.794	0.006	0.006	0.000	0.000	0.000	0.000
131	A	218	ALA	0	0.021	0.013	36.737	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	219	TYR	0	0.019	0.002	30.432	0.008	0.008	0.000	0.000	0.000	0.000
133	A	220	SER	0	-0.029	-0.034	36.443	0.003	0.003	0.000	0.000	0.000	0.000
134	A	221	GLY	0	-0.029	-0.008	39.163	0.004	0.004	0.000	0.000	0.000	0.000
135	A	222	GLY	0	-0.035	-0.034	41.596	0.002	0.002	0.000	0.000	0.000	0.000
136	A	223	ILE	0	-0.035	-0.005	40.460	0.004	0.004	0.000	0.000	0.000	0.000
137	A	224	ALA	0	0.008	-0.008	44.451	0.000	0.000	0.000	0.000	0.000	0.000
138	A	225	GLY	0	0.004	-0.002	47.745	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	226	ARG	1	0.830	0.922	42.564	0.039	0.039	0.000	0.000	0.000	0.000
140	A	227	GLY	0	0.071	0.041	49.851	0.002	0.002	0.000	0.000	0.000	0.000
141	A	228	GLU	-1	-0.840	-0.919	49.526	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	229	GLU	-1	-0.874	-0.949	48.870	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	230	ASP	-1	-0.810	-0.874	45.718	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	231	ALA	0	0.012	0.008	45.163	0.001	0.001	0.000	0.000	0.000	0.000
145	A	232	ALA	0	0.013	0.012	41.421	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	233	TRP	0	-0.057	-0.033	42.844	0.002	0.002	0.000	0.000	0.000	0.000
147	A	234	LEU	0	0.011	0.008	37.489	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	235	SER	0	-0.004	-0.008	40.181	0.003	0.003	0.000	0.000	0.000	0.000
149	A	236	ILE	0	-0.020	-0.004	39.547	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	237	TYR	0	-0.038	-0.067	38.697	0.000	0.000	0.000	0.000	0.000	0.000
151	A	238	ASP	-1	-0.860	-0.935	39.606	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	239	ALA	0	-0.012	-0.030	36.526	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	240	SER	0	-0.027	-0.008	37.856	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	241	ASN	0	0.015	0.006	39.551	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	243	LEU	0	0.072	0.030	35.547	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	244	ASN	0	-0.124	-0.073	37.736	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	245	PRO	0	0.037	0.039	37.293	0.006	0.006	0.000	0.000	0.000	0.000
158	A	246	LYS	1	0.928	0.969	40.196	0.065	0.065	0.000	0.000	0.000	0.000
159	A	247	LEU	0	0.025	0.020	43.562	0.002	0.002	0.000	0.000	0.000	0.000
160	A	248	GLN	0	-0.119	-0.061	43.859	0.006	0.006	0.000	0.000	0.000	0.000
161	A	249	SER	0	-0.002	-0.031	45.069	0.003	0.003	0.000	0.000	0.000	0.000
162	A	250	GLU	-1	-0.768	-0.879	44.621	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	251	PHE	0	0.007	0.006	43.147	0.003	0.003	0.000	0.000	0.000	0.000
164	A	252	LYS	1	0.855	0.932	44.327	0.026	0.026	0.000	0.000	0.000	0.000
165	A	253	TRP	0	0.036	0.007	38.455	0.006	0.006	0.000	0.000	0.000	0.000
166	A	254	PRO	0	-0.054	-0.017	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	255	ALA	0	0.015	0.001	42.120	0.003	0.003	0.000	0.000	0.000	0.000
168	A	256	ASN	0	-0.037	-0.030	37.819	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	257	ILE	0	-0.046	-0.024	36.057	0.003	0.003	0.000	0.000	0.000	0.000
170	A	258	HIS	0	-0.010	0.005	29.742	0.000	0.000	0.000	0.000	0.000	0.000
171	A	259	MET	0	0.021	0.026	26.926	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	260	VAL	0	-0.035	-0.021	31.859	0.009	0.009	0.000	0.000	0.000	0.000
173	A	261	THR	0	-0.018	-0.018	29.376	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	262	ILE	0	-0.054	-0.028	31.815	0.009	0.009	0.000	0.000	0.000	0.000
175	A	263	SER	0	0.011	-0.001	32.424	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	264	PRO	0	0.063	0.021	31.221	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	265	ASN	0	-0.040	-0.025	33.305	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	266	GLY	0	0.031	0.011	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	267	ARG	1	0.865	0.919	37.293	0.015	0.015	0.000	0.000	0.000	0.000
180	A	268	ARG	1	0.852	0.908	38.319	0.009	0.009	0.000	0.000	0.000	0.000
181	A	269	VAL	0	0.000	0.008	35.926	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	270	TYR	0	-0.013	-0.032	34.058	0.007	0.007	0.000	0.000	0.000	0.000
183	A	271	GLY	0	0.041	0.017	34.405	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	272	THR	0	-0.027	-0.013	31.502	0.006	0.006	0.000	0.000	0.000	0.000
185	A	273	GLU	-1	-0.724	-0.802	34.813	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	274	VAL	0	0.051	0.018	32.616	0.007	0.007	0.000	0.000	0.000	0.000
187	A	275	VAL	0	0.008	0.029	35.650	0.004	0.004	0.000	0.000	0.000	0.000
188	A	276	PRO	0	0.009	-0.022	38.478	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	277	GLY	0	0.027	0.015	39.784	0.002	0.002	0.000	0.000	0.000	0.000
190	A	278	LEU	0	0.032	0.009	34.471	0.004	0.004	0.000	0.000	0.000	0.000
191	A	279	GLY	0	0.058	0.030	35.179	0.004	0.004	0.000	0.000	0.000	0.000
192	A	280	SER	0	-0.043	-0.033	36.172	0.005	0.005	0.000	0.000	0.000	0.000
193	A	281	GLY	0	0.029	0.013	36.770	0.004	0.004	0.000	0.000	0.000	0.000
194	A	282	LYS	1	0.800	0.877	37.719	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	283	GLY	0	0.009	0.002	38.453	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	284	GLY	0	-0.015	-0.011	38.029	0.005	0.005	0.000	0.000	0.000	0.000
197	A	285	LEU	0	-0.033	-0.006	34.104	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	286	HIS	0	0.029	0.017	37.425	0.003	0.003	0.000	0.000	0.000	0.000
199	A	287	VAL	0	-0.005	0.001	38.401	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	288	LEU	0	-0.016	0.003	40.164	0.001	0.001	0.000	0.000	0.000	0.000
201	A	289	ASP	-1	-0.799	-0.852	41.146	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	290	ILE	0	0.055	0.015	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	291	SER	0	0.004	-0.021	43.385	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	292	ASP	-1	-0.793	-0.858	44.904	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	293	MET	0	-0.008	-0.009	42.062	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	294	LYS	1	0.932	0.982	45.368	0.041	0.041	0.000	0.000	0.000	0.000
207	A	295	ARG	1	0.812	0.901	48.408	0.028	0.028	0.000	0.000	0.000	0.000
208	A	296	PRO	0	0.012	0.022	44.811	0.002	0.002	0.000	0.000	0.000	0.000
209	A	297	ARG	1	0.896	0.933	46.150	0.013	0.013	0.000	0.000	0.000	0.000
210	A	298	TYR	0	-0.024	-0.036	43.292	0.001	0.001	0.000	0.000	0.000	0.000
211	A	299	LEU	0	-0.050	-0.026	42.751	0.002	0.002	0.000	0.000	0.000	0.000
212	A	300	GLY	0	0.025	0.015	44.515	0.003	0.003	0.000	0.000	0.000	0.000
213	A	301	ARG	1	0.800	0.880	41.703	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	302	PHE	0	-0.023	-0.017	39.597	0.003	0.003	0.000	0.000	0.000	0.000
215	A	303	GLY	0	0.057	0.023	39.701	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	304	VAL	0	-0.024	-0.017	35.560	0.000	0.000	0.000	0.000	0.000	0.000
217	A	305	THR	0	-0.041	-0.041	38.720	0.000	0.000	0.000	0.000	0.000	0.000
218	A	306	ARG	1	0.943	0.970	34.666	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	307	PRO	0	0.056	0.016	38.384	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	308	ASN	0	0.003	0.006	41.365	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	309	GLY	0	0.007	0.011	43.719	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	310	LEU	0	-0.034	-0.012	44.357	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	311	THR	0	-0.033	-0.018	42.212	0.001	0.001	0.000	0.000	0.000	0.000
224	A	312	ALA	0	-0.012	0.012	40.478	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	313	GLY	0	0.016	0.011	40.165	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	314	PHE	0	-0.009	-0.013	32.895	0.005	0.005	0.000	0.000	0.000	0.000
227	A	315	THR	0	-0.021	-0.003	34.566	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	316	PRO	0	0.005	0.006	31.112	0.000	0.000	0.000	0.000	0.000	0.000
229	A	317	HIS	0	0.065	0.028	27.953	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	318	GLU	-1	-0.736	-0.833	25.044	-0.095	-0.095	0.000	0.000	0.000	0.000
231	A	319	VAL	0	-0.020	-0.017	28.341	0.012	0.012	0.000	0.000	0.000	0.000
232	A	320	SER	0	0.002	0.010	25.000	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	321	ILE	0	-0.025	-0.022	27.430	0.010	0.010	0.000	0.000	0.000	0.000
234	A	322	SER	0	0.026	0.024	28.532	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	323	HIS	0	0.055	0.004	29.283	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	324	ASP	-1	-0.837	-0.924	30.819	0.021	0.021	0.000	0.000	0.000	0.000
237	A	325	GLU	-1	-0.782	-0.838	33.123	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	326	ARG	1	0.881	0.934	34.486	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	327	ARG	1	0.761	0.871	30.553	-0.050	-0.050	0.000	0.000	0.000	0.000
240	A	328	ILE	0	-0.007	0.001	30.871	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	329	TYR	0	0.019	0.008	26.150	0.008	0.008	0.000	0.000	0.000	0.000
242	A	330	ALA	0	0.005	-0.001	27.886	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	331	ALA	0	0.036	0.041	25.185	0.013	0.013	0.000	0.000	0.000	0.000
244	A	332	VAL	0	-0.026	-0.019	26.933	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	333	LEU	0	-0.011	0.007	29.021	0.007	0.007	0.000	0.000	0.000	0.000
246	A	334	ALA	0	0.048	0.020	30.602	0.008	0.008	0.000	0.000	0.000	0.000
247	A	335	SER	0	-0.002	-0.028	33.666	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	336	GLU	-1	-0.812	-0.879	36.268	0.023	0.023	0.000	0.000	0.000	0.000
249	A	337	THR	0	-0.053	-0.027	37.826	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	338	GLY	0	0.004	0.005	38.253	0.003	0.003	0.000	0.000	0.000	0.000
251	A	339	ASP	-1	-0.974	-0.973	33.748	0.084	0.084	0.000	0.000	0.000	0.000
252	A	340	VAL	0	-0.023	-0.002	30.197	0.007	0.007	0.000	0.000	0.000	0.000
253	A	341	PRO	0	0.022	0.022	30.451	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	342	VAL	0	-0.006	-0.006	30.921	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	343	GLY	0	0.020	0.008	29.877	0.005	0.005	0.000	0.000	0.000	0.000
256	A	344	ALA	0	-0.026	-0.003	28.843	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	345	SER	0	0.006	-0.002	29.652	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	346	ILE	0	0.038	0.010	25.866	0.002	0.002	0.000	0.000	0.000	0.000
259	A	347	LEU	0	-0.029	-0.023	26.555	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	348	ALA	0	-0.026	0.007	29.089	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	349	SER	0	0.000	-0.020	27.757	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	350	ASP	-1	-0.798	-0.906	27.843	0.018	0.018	0.000	0.000	0.000	0.000
263	A	351	GLY	0	-0.048	-0.023	30.269	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	352	ASP	-1	-0.891	-0.932	25.686	0.068	0.068	0.000	0.000	0.000	0.000
265	A	353	VAL	0	-0.041	-0.015	28.785	0.010	0.010	0.000	0.000	0.000	0.000
266	A	354	PRO	0	0.088	0.049	25.035	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	355	VAL	0	-0.026	-0.009	23.877	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	356	GLU	-1	-0.826	-0.905	25.001	0.100	0.100	0.000	0.000	0.000	0.000
269	A	357	ASN	0	-0.045	-0.037	21.413	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	358	GLY	0	0.022	0.027	24.461	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	359	SER	0	-0.090	-0.074	26.825	0.020	0.020	0.000	0.000	0.000	0.000
272	A	360	VAL	0	0.025	0.032	23.365	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	361	TYR	0	-0.016	-0.004	26.714	0.009	0.009	0.000	0.000	0.000	0.000
274	A	362	ILE	0	0.013	0.014	26.654	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	363	LEU	0	-0.001	-0.007	30.188	0.003	0.003	0.000	0.000	0.000	0.000
276	A	364	ASP	-1	-0.812	-0.902	33.554	0.037	0.037	0.000	0.000	0.000	0.000
277	A	365	ASN	0	-0.026	-0.039	35.735	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	366	SER	0	0.017	-0.035	37.438	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	367	ASP	-1	-0.776	-0.846	39.724	0.026	0.026	0.000	0.000	0.000	0.000
280	A	368	ILE	0	0.017	0.022	39.453	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	369	VAL	0	-0.086	-0.030	37.631	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	370	ASP	-1	-0.840	-0.900	40.966	0.020	0.020	0.000	0.000	0.000	0.000
283	A	371	GLY	0	-0.034	0.000	44.230	0.000	0.000	0.000	0.000	0.000	0.000
284	A	372	ARG	1	0.797	0.878	42.761	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	373	SER	0	0.031	0.000	47.186	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	374	GLN	0	-0.052	-0.025	48.477	0.003	0.003	0.000	0.000	0.000	0.000
287	A	375	PRO	0	0.077	0.061	43.038	0.003	0.003	0.000	0.000	0.000	0.000
288	A	376	LYS	1	0.819	0.908	42.552	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	377	MET	0	0.022	0.023	37.007	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	378	ARG	1	0.821	0.879	38.370	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	379	LEU	0	-0.033	-0.011	32.575	0.000	0.000	0.000	0.000	0.000	0.000
292	A	380	VAL	0	-0.051	-0.025	32.615	0.003	0.003	0.000	0.000	0.000	0.000
293	A	381	GLY	0	0.070	0.028	30.525	0.008	0.008	0.000	0.000	0.000	0.000
294	A	382	GLU	-1	-0.862	-0.917	29.266	0.070	0.070	0.000	0.000	0.000	0.000
295	A	383	ALA	0	0.011	0.014	23.947	0.014	0.014	0.000	0.000	0.000	0.000
296	A	384	LYS	1	0.867	0.904	25.863	-0.111	-0.111	0.000	0.000	0.000	0.000
297	A	385	GLN	0	-0.009	-0.023	22.869	0.015	0.015	0.000	0.000	0.000	0.000
298	A	386	GLY	0	0.013	0.009	22.031	0.004	0.004	0.000	0.000	0.000	0.000
299	A	387	GLY	0	0.020	-0.003	21.473	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	388	PHE	0	-0.029	-0.017	22.896	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	389	HIS	0	-0.075	-0.032	23.169	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	390	SER	0	-0.003	-0.035	21.753	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	391	VAL	0	0.024	0.008	21.628	0.007	0.007	0.000	0.000	0.000	0.000
304	A	392	VAL	0	-0.031	0.020	19.105	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	393	PRO	0	-0.005	-0.010	20.712	0.017	0.017	0.000	0.000	0.000	0.000
306	A	394	ALA	0	0.011	0.006	17.182	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	395	SER	0	-0.034	-0.005	18.669	0.029	0.029	0.000	0.000	0.000	0.000
308	A	396	ILE	0	0.044	0.022	14.041	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	397	ASN	0	-0.028	-0.025	14.290	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	398	GLY	0	0.010	0.009	18.260	0.003	0.003	0.000	0.000	0.000	0.000
311	A	399	VAL	0	-0.022	-0.002	19.724	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	400	PRO	0	-0.010	0.020	20.295	0.000	0.000	0.000	0.000	0.000	0.000
313	A	401	HIS	0	0.006	-0.036	17.959	0.055	0.055	0.000	0.000	0.000	0.000
314	A	402	LEU	0	-0.009	-0.003	20.022	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	403	VAL	0	-0.010	0.007	15.167	0.029	0.029	0.000	0.000	0.000	0.000
316	A	404	GLY	0	0.039	0.021	18.047	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	405	ALA	0	0.016	0.011	17.975	0.009	0.009	0.000	0.000	0.000	0.000
318	A	406	ALA	0	0.009	0.022	19.927	0.000	0.000	0.000	0.000	0.000	0.000
319	A	407	GLU	-1	-0.849	-0.959	21.312	-0.105	-0.105	0.000	0.000	0.000	0.000
320	A	408	LEU	0	-0.051	-0.023	21.346	0.015	0.015	0.000	0.000	0.000	0.000
321	A	409	GLY	0	0.061	0.039	21.616	0.010	0.010	0.000	0.000	0.000	0.000
322	A	410	ALA	0	0.001	0.010	22.740	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	411	CYS	0	-0.096	0.002	18.050	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	412	PRO	0	0.022	-0.006	18.621	0.012	0.012	0.000	0.000	0.000	0.000
325	A	413	GLY	0	0.006	0.007	18.344	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	414	THR	0	-0.011	-0.022	19.098	0.025	0.025	0.000	0.000	0.000	0.000
327	A	415	TRP	0	-0.011	-0.033	14.214	-0.050	-0.050	0.000	0.000	0.000	0.000
328	A	416	PRO	0	-0.002	0.004	13.318	0.044	0.044	0.000	0.000	0.000	0.000
329	A	417	ARG	1	0.788	0.899	14.664	-0.077	-0.077	0.000	0.000	0.000	0.000
330	A	418	ILE	0	-0.026	-0.019	12.570	-0.035	-0.035	0.000	0.000	0.000	0.000
331	A	419	ILE	0	-0.009	-0.014	16.112	0.047	0.047	0.000	0.000	0.000	0.000
332	A	420	ASN	0	-0.034	-0.020	19.593	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	421	ILE	0	0.033	-0.005	20.893	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	422	ALA	0	-0.018	-0.002	23.782	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	423	ASP	-1	-0.827	-0.904	25.429	0.127	0.127	0.000	0.000	0.000	0.000
336	A	424	GLU	-1	-0.821	-0.882	28.030	0.076	0.076	0.000	0.000	0.000	0.000
337	A	425	LYS	1	0.963	0.968	29.103	-0.111	-0.111	0.000	0.000	0.000	0.000
338	A	426	ASN	0	-0.131	-0.073	28.792	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	427	PRO	0	-0.030	0.009	24.823	0.016	0.016	0.000	0.000	0.000	0.000
340	A	428	LYS	1	0.931	0.967	21.537	-0.261	-0.261	0.000	0.000	0.000	0.000
341	A	429	ILE	0	0.018	0.011	17.987	0.004	0.004	0.000	0.000	0.000	0.000
342	A	430	VAL	0	-0.055	-0.039	15.873	0.023	0.023	0.000	0.000	0.000	0.000
343	A	431	GLY	0	0.060	0.039	13.318	0.093	0.093	0.000	0.000	0.000	0.000
344	A	432	GLU	-1	-0.855	-0.897	12.581	0.142	0.142	0.000	0.000	0.000	0.000
345	A	433	PHE	0	-0.015	-0.007	6.218	0.078	0.078	0.000	0.000	0.000	0.000
346	A	434	LYS	1	0.866	0.950	10.133	-0.240	-0.240	0.000	0.000	0.000	0.000
347	A	435	LEU	0	0.014	0.010	9.197	-0.068	-0.068	0.000	0.000	0.000	0.000
348	A	436	GLN	0	0.065	0.028	9.333	-0.036	-0.036	0.000	0.000	0.000	0.000
349	A	437	MET	0	-0.004	0.008	11.746	0.082	0.082	0.000	0.000	0.000	0.000
350	A	438	ASN	0	-0.038	-0.024	13.910	-0.048	-0.048	0.000	0.000	0.000	0.000
351	A	439	ILE	0	-0.050	-0.023	13.598	0.057	0.057	0.000	0.000	0.000	0.000
352	A	440	LYS	1	0.882	0.925	16.566	-0.091	-0.091	0.000	0.000	0.000	0.000
353	A	441	GLU	-1	-0.865	-0.949	18.632	0.234	0.234	0.000	0.000	0.000	0.000
354	A	442	ASN	0	-0.041	-0.034	14.004	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	444	ASP	-1	-0.802	-0.909	20.456	0.043	0.043	0.000	0.000	0.000	0.000
356	A	445	ALA	0	-0.020	0.006	19.626	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	446	ILE	0	-0.046	-0.025	18.436	-0.023	-0.023	0.000	0.000	0.000	0.000
358	A	447	ARG	1	0.825	0.926	21.624	-0.018	-0.018	0.000	0.000	0.000	0.000
359	A	448	PHE	0	0.005	-0.013	24.650	0.002	0.002	0.000	0.000	0.000	0.000
360	A	449	THR	0	-0.039	-0.007	27.892	0.010	0.010	0.000	0.000	0.000	0.000
361	A	450	PRO	0	0.045	0.026	28.489	0.004	0.004	0.000	0.000	0.000	0.000
362	A	451	ARG	1	0.871	0.914	26.817	-0.051	-0.051	0.000	0.000	0.000	0.000
363	A	452	LYS	1	0.828	0.907	29.950	-0.062	-0.062	0.000	0.000	0.000	0.000
364	A	453	GLU	-1	-0.872	-0.939	32.100	0.032	0.032	0.000	0.000	0.000	0.000
365	A	454	ASP	-1	-0.877	-0.926	33.999	-0.013	-0.013	0.000	0.000	0.000	0.000
366	A	455	PRO	0	-0.041	-0.019	35.914	0.004	0.004	0.000	0.000	0.000	0.000
367	A	456	TYR	0	-0.037	-0.026	38.442	0.001	0.001	0.000	0.000	0.000	0.000
368	A	457	ALA	0	0.017	0.023	35.261	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	458	SER	0	-0.026	-0.018	36.705	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	459	PHE	0	-0.026	-0.013	39.221	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	460	ILE	0	-0.034	-0.024	39.811	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	461	PRO	0	0.037	0.031	35.607	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	462	ILE	0	-0.011	-0.008	33.940	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	463	PRO	0	-0.022	-0.003	29.780	0.002	0.002	0.000	0.000	0.000	0.000
375	A	464	ASP	-1	-0.666	-0.812	26.897	-0.065	-0.065	0.000	0.000	0.000	0.000
376	A	465	ILE	0	0.033	0.010	27.160	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	466	THR	0	-0.047	-0.054	22.971	-0.015	-0.015	0.000	0.000	0.000	0.000
378	A	467	ALA	0	-0.063	-0.025	23.725	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	468	ARG	1	0.826	0.923	25.927	0.079	0.079	0.000	0.000	0.000	0.000
380	A	469	LEU	0	0.014	0.015	22.091	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	470	GLY	0	0.097	0.032	23.648	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	471	ALA	0	-0.024	0.003	21.726	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	472	VAL	0	0.011	0.003	15.273	-0.034	-0.034	0.000	0.000	0.000	0.000
384	A	473	GLY	0	0.025	-0.003	17.244	0.035	0.035	0.000	0.000	0.000	0.000
385	A	474	SER	0	-0.036	-0.004	16.125	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	475	HIS	1	0.836	0.932	18.079	0.176	0.176	0.000	0.000	0.000	0.000
387	A	476	PHE	0	0.037	0.020	20.133	-0.020	-0.020	0.000	0.000	0.000	0.000
388	A	477	ASN	0	-0.020	-0.034	16.247	-0.034	-0.034	0.000	0.000	0.000	0.000
389	A	478	ASP	-1	-0.761	-0.841	16.829	-0.133	-0.133	0.000	0.000	0.000	0.000
390	A	479	VAL	0	0.027	0.007	14.510	-0.030	-0.030	0.000	0.000	0.000	0.000
391	A	480	ASP	-1	-0.785	-0.897	14.391	-0.102	-0.102	0.000	0.000	0.000	0.000
392	A	481	ASP	-1	-0.823	-0.930	16.202	-0.039	-0.039	0.000	0.000	0.000	0.000
393	A	482	ALA	0	0.002	0.009	18.655	0.027	0.027	0.000	0.000	0.000	0.000
394	A	483	ARG	1	0.866	0.917	20.830	0.003	0.003	0.000	0.000	0.000	0.000
395	A	484	ASN	0	-0.078	-0.034	18.456	0.043	0.043	0.000	0.000	0.000	0.000
396	A	485	THR	0	-0.016	-0.003	14.008	-0.020	-0.020	0.000	0.000	0.000	0.000
397	A	486	ARG	1	0.872	0.942	11.847	0.031	0.031	0.000	0.000	0.000	0.000
398	A	487	LEU	0	-0.007	-0.015	8.832	0.057	0.057	0.000	0.000	0.000	0.000
399	A	488	GLY	0	0.004	0.010	9.969	0.063	0.063	0.000	0.000	0.000	0.000
400	A	489	LEU	0	-0.074	-0.050	10.733	-0.158	-0.158	0.000	0.000	0.000	0.000
401	A	490	PHE	0	0.034	0.006	10.765	0.076	0.076	0.000	0.000	0.000	0.000
402	A	491	PRO	0	0.031	0.028	13.569	-0.095	-0.095	0.000	0.000	0.000	0.000
403	A	492	PHE	0	-0.028	-0.022	12.364	0.035	0.035	0.000	0.000	0.000	0.000
404	A	493	PHE	0	0.068	0.022	16.278	0.013	0.013	0.000	0.000	0.000	0.000
405	A	494	ALA	0	0.042	0.037	18.970	-0.038	-0.038	0.000	0.000	0.000	0.000
406	A	495	GLY	0	-0.015	0.003	15.494	-0.029	-0.029	0.000	0.000	0.000	0.000
407	A	496	GLY	0	-0.001	-0.006	14.332	-0.123	-0.123	0.000	0.000	0.000	0.000
408	A	497	VAL	0	-0.032	-0.015	13.245	0.044	0.044	0.000	0.000	0.000	0.000
409	A	498	ARG	1	0.720	0.839	9.225	0.909	0.909	0.000	0.000	0.000	0.000
410	A	499	ILE	0	-0.021	-0.013	8.096	0.214	0.214	0.000	0.000	0.000	0.000
411	A	500	VAL	0	-0.011	-0.005	5.995	-0.584	-0.584	0.000	0.000	0.000	0.000
412	A	501	ASP	-1	-0.785	-0.859	5.220	1.585	1.585	0.000	0.000	0.000	0.000
413	A	502	LEU	0	0.013	-0.013	6.798	0.088	0.088	0.000	0.000	0.000	0.000
414	A	503	ARG	1	0.861	0.894	7.805	-0.902	-0.902	0.000	0.000	0.000	0.000
415	A	504	ASP	-1	-0.768	-0.838	9.133	1.036	1.036	0.000	0.000	0.000	0.000
416	A	505	PRO	0	0.011	0.010	10.178	0.003	0.003	0.000	0.000	0.000	0.000
417	A	506	THR	0	-0.050	-0.056	12.499	-0.019	-0.019	0.000	0.000	0.000	0.000
418	A	507	LYS	1	0.771	0.868	7.900	-1.230	-1.230	0.000	0.000	0.000	0.000
419	A	508	PRO	0	0.024	0.027	7.139	0.163	0.163	0.000	0.000	0.000	0.000
420	A	509	VAL	0	-0.005	0.003	2.089	-0.919	-0.525	1.910	-0.900	-1.403	0.003
421	A	510	GLU	-1	-0.791	-0.880	3.554	-2.576	-1.724	0.022	-0.328	-0.546	0.000
422	A	511	VAL	0	-0.039	-0.026	1.789	-7.124	-12.621	13.149	-4.657	-2.994	-0.040
423	A	512	GLY	0	0.016	0.004	3.870	0.065	0.172	0.001	-0.053	-0.055	0.000
424	A	513	TYR	0	-0.004	0.015	7.213	0.239	0.239	0.000	0.000	0.000	0.000
425	A	514	TYR	0	0.013	-0.002	10.257	0.019	0.019	0.000	0.000	0.000	0.000
426	A	515	LYS	1	0.884	0.950	14.025	0.694	0.694	0.000	0.000	0.000	0.000
427	A	516	PRO	0	0.010	-0.008	16.545	-0.019	-0.019	0.000	0.000	0.000	0.000
428	A	517	GLY	0	-0.013	0.016	19.907	0.021	0.021	0.000	0.000	0.000	0.000
429	A	518	ALA	0	-0.035	-0.023	22.004	0.016	0.016	0.000	0.000	0.000	0.000
430	A	519	ASN	0	-0.083	-0.062	25.461	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	520	PRO	0	0.025	0.014	28.709	0.010	0.010	0.000	0.000	0.000	0.000
432	A	521	ASP	-1	-0.891	-0.928	31.504	-0.155	-0.155	0.000	0.000	0.000	0.000
433	A	522	THR	0	0.001	0.012	31.461	0.008	0.008	0.000	0.000	0.000	0.000
434	A	523	PRO	0	-0.058	-0.034	34.542	0.007	0.007	0.000	0.000	0.000	0.000
435	A	524	LEU	0	-0.050	-0.025	34.008	0.009	0.009	0.000	0.000	0.000	0.000
436	A	525	SER	0	-0.001	-0.001	31.013	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	526	GLY	0	0.090	0.082	33.027	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	527	ASN	0	-0.019	-0.028	35.273	0.006	0.006	0.000	0.000	0.000	0.000
439	A	528	GLY	0	0.029	0.023	35.059	0.007	0.007	0.000	0.000	0.000	0.000
440	A	529	LEU	0	-0.040	-0.017	36.137	0.008	0.008	0.000	0.000	0.000	0.000
441	A	530	ASN	0	-0.031	-0.010	31.254	0.008	0.008	0.000	0.000	0.000	0.000
442	A	531	TRP	0	0.019	-0.004	30.803	0.005	0.005	0.000	0.000	0.000	0.000
443	A	532	THR	0	-0.029	-0.019	27.602	0.006	0.006	0.000	0.000	0.000	0.000
444	A	533	GLY	0	0.042	0.023	27.696	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	534	LEU	0	-0.082	-0.027	23.823	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	535	ASN	0	-0.023	-0.024	26.298	0.006	0.006	0.000	0.000	0.000	0.000
447	A	536	ASP	-1	-0.821	-0.927	27.015	-0.183	-0.183	0.000	0.000	0.000	0.000
448	A	537	GLN	0	-0.068	-0.040	28.921	-0.009	-0.009	0.000	0.000	0.000	0.000
449	A	538	VAL	0	-0.062	-0.033	25.176	-0.010	-0.010	0.000	0.000	0.000	0.000
450	A	539	THR	0	0.006	0.023	21.684	-0.044	-0.044	0.000	0.000	0.000	0.000
451	A	540	ASP	-1	-0.731	-0.858	22.276	-0.254	-0.254	0.000	0.000	0.000	0.000
452	A	541	GLY	0	0.026	0.015	20.916	-0.022	-0.022	0.000	0.000	0.000	0.000
453	A	542	CYS	0	-0.174	-0.062	18.459	-0.019	-0.019	0.000	0.000	0.000	0.000
454	A	543	MET	0	0.026	0.012	20.094	0.002	0.002	0.000	0.000	0.000	0.000
455	A	544	SER	0	0.016	0.026	21.756	0.016	0.016	0.000	0.000	0.000	0.000
456	A	545	HIS	1	0.789	0.848	20.597	0.111	0.111	0.000	0.000	0.000	0.000
457	A	546	VAL	0	-0.012	-0.005	16.352	-0.017	-0.017	0.000	0.000	0.000	0.000
458	A	547	ARG	1	0.810	0.929	19.537	0.195	0.195	0.000	0.000	0.000	0.000
459	A	548	TYR	0	0.060	0.029	16.397	-0.054	-0.054	0.000	0.000	0.000	0.000
460	A	549	VAL	0	-0.055	-0.020	19.154	0.035	0.035	0.000	0.000	0.000	0.000
461	A	550	PRO	0	0.054	0.014	19.974	-0.023	-0.023	0.000	0.000	0.000	0.000
462	A	551	GLU	-1	-0.911	-0.961	21.049	-0.145	-0.145	0.000	0.000	0.000	0.000
463	A	552	SER	0	-0.056	-0.033	22.442	-0.013	-0.013	0.000	0.000	0.000	0.000
464	A	553	GLY	0	-0.023	-0.010	18.272	-0.027	-0.027	0.000	0.000	0.000	0.000
465	A	554	HIS	1	0.825	0.921	17.438	0.280	0.280	0.000	0.000	0.000	0.000
466	A	555	ILE	0	0.044	0.032	13.847	0.032	0.032	0.000	0.000	0.000	0.000
467	A	556	TRP	0	-0.036	-0.022	18.213	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	557	PHE	0	0.069	0.018	16.191	0.004	0.004	0.000	0.000	0.000	0.000
469	A	558	ALA	0	-0.018	-0.013	20.852	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	560	VAL	0	0.048	0.025	23.200	0.015	0.015	0.000	0.000	0.000	0.000
471	A	561	THR	0	-0.018	-0.044	26.135	0.012	0.012	0.000	0.000	0.000	0.000
472	A	562	THR	0	-0.005	0.015	22.925	0.008	0.008	0.000	0.000	0.000	0.000
473	A	563	GLY	0	-0.008	0.011	25.991	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	564	PHE	0	0.002	-0.008	24.411	-0.018	-0.018	0.000	0.000	0.000	0.000
475	A	565	HIS	0	-0.025	-0.023	20.462	-0.028	-0.028	0.000	0.000	0.000	0.000
476	A	566	VAL	0	0.005	0.002	20.981	0.015	0.015	0.000	0.000	0.000	0.000
477	A	567	VAL	0	0.020	0.015	15.424	-0.016	-0.016	0.000	0.000	0.000	0.000
478	A	568	GLU	-1	-0.832	-0.915	16.187	-0.374	-0.374	0.000	0.000	0.000	0.000
479	A	569	LEU	0	0.025	0.012	10.381	-0.079	-0.079	0.000	0.000	0.000	0.000
480	A	570	ASN	0	0.000	0.003	12.087	0.228	0.228	0.000	0.000	0.000	0.000
481	A	571	PRO	0	0.032	0.009	13.383	0.035	0.035	0.000	0.000	0.000	0.000
482	A	572	ASP	-1	-0.830	-0.917	11.998	-1.065	-1.065	0.000	0.000	0.000	0.000
483	A	573	LEU	0	-0.004	-0.013	6.888	0.135	0.135	0.000	0.000	0.000	0.000
484	A	574	ARG	1	0.872	0.935	10.539	0.497	0.497	0.000	0.000	0.000	0.000
485	A	575	ALA	0	0.004	-0.006	12.916	0.118	0.118	0.000	0.000	0.000	0.000
486	A	576	ARG	1	0.933	0.978	3.986	-0.682	-0.396	0.000	-0.085	-0.201	0.000
487	A	577	LEU	0	-0.036	-0.020	6.898	0.221	0.221	0.000	0.000	0.000	0.000
488	A	578	GLY	0	-0.010	0.003	10.936	0.085	0.085	0.000	0.000	0.000	0.000
489	A	579	PHE	0	-0.087	-0.033	11.556	0.003	0.003	0.000	0.000	0.000	0.000
490	A	580	PRO	0	0.037	0.026	16.022	-0.011	-0.011	0.000	0.000	0.000	0.000
491	A	581	THR	0	0.027	0.016	18.926	-0.025	-0.025	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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