FMO DATABASE

FMODB ID: 53M6Z

Calculation Name: 4HNM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HNM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYA6

Base Structure: X-ray

Registration Date: 2023-06-20

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	489
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9190083.432772
FMO2-HF: Nuclear repulsion	8989777.841902
FMO2-HF: Total energy	-200305.59087
FMO2-MP2: Total energy	-200879.13101

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:75:GLU)

Summations of interaction energy for fragment #1(A:75: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.
262.648	265.115	0.217	-1.365	-1.318	-0.006

Interaction energy analysis for fragmet #1(A:75:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.025 / q_NPA : -1.026

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	77	LEU	0	0.032	0.013	2.936	-0.488	1.979	0.217	-1.365	-1.318	-0.006
4	A	78	ASP	-1	-0.778	-0.868	5.574	33.019	33.019	0.000	0.000	0.000	0.000
5	A	79	GLU	-1	-0.794	-0.907	7.548	22.631	22.631	0.000	0.000	0.000	0.000
6	A	80	SER	0	-0.148	-0.088	8.887	-2.920	-2.920	0.000	0.000	0.000	0.000
7	A	81	SER	0	-0.089	-0.090	6.688	-1.666	-1.666	0.000	0.000	0.000	0.000
8	A	82	VAL	0	0.157	0.096	8.867	-1.394	-1.394	0.000	0.000	0.000	0.000
9	A	83	LYS	1	0.974	1.003	11.725	-22.040	-22.040	0.000	0.000	0.000	0.000
10	A	84	LYS	1	0.811	0.902	7.603	-29.268	-29.268	0.000	0.000	0.000	0.000
11	A	85	MET	0	-0.010	0.013	12.038	-0.191	-0.191	0.000	0.000	0.000	0.000
12	A	86	ILE	0	0.079	0.045	14.054	-0.931	-0.931	0.000	0.000	0.000	0.000
13	A	87	LEU	0	-0.018	-0.014	16.905	-0.913	-0.913	0.000	0.000	0.000	0.000
14	A	88	THR	0	-0.065	-0.037	15.324	-0.805	-0.805	0.000	0.000	0.000	0.000
15	A	89	PHE	0	0.097	0.050	18.249	-0.577	-0.577	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.827	-0.910	20.096	11.185	11.185	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.811	0.925	19.332	-14.574	-14.574	0.000	0.000	0.000	0.000
18	A	92	ARG	1	0.823	0.888	17.128	-14.710	-14.710	0.000	0.000	0.000	0.000
19	A	93	SER	0	0.100	0.071	23.606	-0.457	-0.457	0.000	0.000	0.000	0.000
20	A	94	TYR	0	-0.055	-0.049	25.926	-0.543	-0.543	0.000	0.000	0.000	0.000
21	A	95	LYS	1	0.790	0.881	25.564	-11.255	-11.255	0.000	0.000	0.000	0.000
22	A	96	ASN	0	-0.007	-0.006	27.363	-0.414	-0.414	0.000	0.000	0.000	0.000
23	A	97	GLN	0	0.025	0.015	29.111	-0.233	-0.233	0.000	0.000	0.000	0.000
24	A	98	GLU	-1	-0.925	-0.954	30.567	9.139	9.139	0.000	0.000	0.000	0.000
25	A	99	LEU	0	-0.052	0.013	32.207	-0.385	-0.385	0.000	0.000	0.000	0.000
26	A	100	ARG	1	0.845	0.922	34.471	-8.314	-8.314	0.000	0.000	0.000	0.000
27	A	101	ILE	0	-0.067	-0.036	37.198	-0.271	-0.271	0.000	0.000	0.000	0.000
28	A	102	LYS	1	0.979	1.010	37.314	-7.406	-7.406	0.000	0.000	0.000	0.000
29	A	103	PHE	0	-0.006	-0.038	38.174	-0.250	-0.250	0.000	0.000	0.000	0.000
30	A	104	PRO	0	-0.048	-0.026	36.612	0.039	0.039	0.000	0.000	0.000	0.000
31	A	105	ASP	-1	-0.712	-0.892	31.579	9.204	9.204	0.000	0.000	0.000	0.000
32	A	106	ASN	0	-0.089	-0.025	32.746	-0.171	-0.171	0.000	0.000	0.000	0.000
33	A	107	PRO	0	-0.026	-0.015	33.686	-0.233	-0.233	0.000	0.000	0.000	0.000
34	A	108	GLU	-1	-0.837	-0.907	27.115	10.634	10.634	0.000	0.000	0.000	0.000
35	A	109	LYS	1	0.750	0.846	26.882	-10.367	-10.367	0.000	0.000	0.000	0.000
36	A	110	PHE	0	0.028	0.023	30.353	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	111	MET	0	0.007	0.023	29.857	0.185	0.185	0.000	0.000	0.000	0.000
38	A	112	GLU	-1	-0.793	-0.903	25.270	10.949	10.949	0.000	0.000	0.000	0.000
39	A	113	SER	0	0.000	0.002	25.627	0.241	0.241	0.000	0.000	0.000	0.000
40	A	114	GLU	-1	-0.818	-0.887	26.098	9.531	9.531	0.000	0.000	0.000	0.000
41	A	115	LEU	0	-0.064	-0.026	23.808	0.252	0.252	0.000	0.000	0.000	0.000
42	A	116	ASP	-1	-0.788	-0.865	21.617	13.182	13.182	0.000	0.000	0.000	0.000
43	A	117	LEU	0	-0.045	-0.030	21.123	0.573	0.573	0.000	0.000	0.000	0.000
44	A	118	ASN	0	0.031	0.010	22.455	0.187	0.187	0.000	0.000	0.000	0.000
45	A	119	ASP	-1	-0.892	-0.953	17.930	14.148	14.148	0.000	0.000	0.000	0.000
46	A	120	ILE	0	0.015	0.028	15.560	0.726	0.726	0.000	0.000	0.000	0.000
47	A	121	ILE	0	0.005	-0.001	17.229	0.630	0.630	0.000	0.000	0.000	0.000
48	A	122	GLN	0	-0.052	-0.019	16.936	0.508	0.508	0.000	0.000	0.000	0.000
49	A	123	GLU	-1	-0.952	-0.991	13.117	18.404	18.404	0.000	0.000	0.000	0.000
50	A	124	MET	0	-0.079	-0.060	13.551	0.972	0.972	0.000	0.000	0.000	0.000
51	A	125	HIS	0	0.079	0.044	15.358	0.629	0.629	0.000	0.000	0.000	0.000
52	A	126	VAL	0	-0.046	-0.019	9.089	0.321	0.321	0.000	0.000	0.000	0.000
53	A	127	VAL	0	-0.032	-0.011	12.405	1.330	1.330	0.000	0.000	0.000	0.000
54	A	128	ALA	0	0.073	0.046	14.064	0.269	0.269	0.000	0.000	0.000	0.000
55	A	129	THR	0	-0.098	-0.058	11.321	0.690	0.690	0.000	0.000	0.000	0.000
56	A	130	MET	0	-0.100	-0.048	8.835	2.116	2.116	0.000	0.000	0.000	0.000
57	A	131	PRO	0	0.101	0.053	13.399	0.019	0.019	0.000	0.000	0.000	0.000
58	A	132	ASP	-1	-0.877	-0.909	15.704	16.071	16.071	0.000	0.000	0.000	0.000
59	A	133	LEU	0	-0.084	-0.043	11.503	-0.309	-0.309	0.000	0.000	0.000	0.000
60	A	134	TYR	0	0.023	0.001	15.732	0.291	0.291	0.000	0.000	0.000	0.000
61	A	135	HIS	0	-0.040	-0.033	17.263	0.025	0.025	0.000	0.000	0.000	0.000
62	A	136	LEU	0	-0.051	-0.021	14.202	-0.334	-0.334	0.000	0.000	0.000	0.000
63	A	137	LEU	0	0.008	-0.005	17.828	-0.337	-0.337	0.000	0.000	0.000	0.000
64	A	138	VAL	0	0.011	0.011	20.204	-0.597	-0.597	0.000	0.000	0.000	0.000
65	A	139	GLU	-1	-0.892	-0.928	20.070	13.761	13.761	0.000	0.000	0.000	0.000
66	A	140	LEU	0	-0.094	-0.051	18.006	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	141	ASN	0	-0.079	-0.044	22.415	-0.187	-0.187	0.000	0.000	0.000	0.000
68	A	142	ALA	0	0.061	0.039	21.113	-0.208	-0.208	0.000	0.000	0.000	0.000
69	A	143	VAL	0	0.080	0.037	23.108	-0.261	-0.261	0.000	0.000	0.000	0.000
70	A	144	GLN	0	0.009	-0.002	25.008	-0.255	-0.255	0.000	0.000	0.000	0.000
71	A	145	SER	0	-0.097	-0.062	25.471	-0.516	-0.516	0.000	0.000	0.000	0.000
72	A	146	LEU	0	-0.004	-0.009	21.945	-0.194	-0.194	0.000	0.000	0.000	0.000
73	A	147	LEU	0	0.012	0.018	26.469	-0.224	-0.224	0.000	0.000	0.000	0.000
74	A	148	GLY	0	-0.027	-0.009	30.002	-0.285	-0.285	0.000	0.000	0.000	0.000
75	A	149	LEU	0	-0.027	-0.011	25.647	-0.219	-0.219	0.000	0.000	0.000	0.000
76	A	150	LEU	0	0.011	0.013	29.478	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	151	GLY	0	-0.070	-0.029	31.562	-0.237	-0.237	0.000	0.000	0.000	0.000
78	A	152	HIS	0	-0.083	-0.050	31.349	-0.248	-0.248	0.000	0.000	0.000	0.000
79	A	153	ASP	-1	-0.979	-0.997	33.374	7.880	7.880	0.000	0.000	0.000	0.000
80	A	154	ASN	0	-0.104	-0.066	31.957	-0.329	-0.329	0.000	0.000	0.000	0.000
81	A	155	THR	0	0.034	-0.009	31.936	0.237	0.237	0.000	0.000	0.000	0.000
82	A	156	ASP	-1	-0.920	-0.965	28.475	9.447	9.447	0.000	0.000	0.000	0.000
83	A	157	VAL	0	-0.020	-0.017	26.843	0.353	0.353	0.000	0.000	0.000	0.000
84	A	158	SER	0	-0.017	0.015	27.291	0.135	0.135	0.000	0.000	0.000	0.000
85	A	159	ILE	0	0.050	0.019	26.942	0.159	0.159	0.000	0.000	0.000	0.000
86	A	160	ALA	0	-0.006	0.019	23.488	0.274	0.274	0.000	0.000	0.000	0.000
87	A	161	VAL	0	0.006	0.000	23.499	0.483	0.483	0.000	0.000	0.000	0.000
88	A	162	VAL	0	-0.034	-0.016	25.029	0.224	0.224	0.000	0.000	0.000	0.000
89	A	163	ASP	-1	-0.853	-0.938	22.022	12.387	12.387	0.000	0.000	0.000	0.000
90	A	164	LEU	0	-0.001	0.007	18.716	0.318	0.318	0.000	0.000	0.000	0.000
91	A	165	LEU	0	-0.031	-0.025	21.873	0.272	0.272	0.000	0.000	0.000	0.000
92	A	166	GLN	0	-0.016	0.007	23.411	-0.166	-0.166	0.000	0.000	0.000	0.000
93	A	167	GLU	-1	-0.935	-0.957	17.978	14.829	14.829	0.000	0.000	0.000	0.000
94	A	168	LEU	0	-0.085	-0.057	18.453	0.423	0.423	0.000	0.000	0.000	0.000
95	A	169	THR	0	-0.066	-0.063	21.271	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	170	ASP	-1	-0.817	-0.898	22.173	12.112	12.112	0.000	0.000	0.000	0.000
97	A	171	ILE	0	0.027	0.002	23.939	0.344	0.344	0.000	0.000	0.000	0.000
98	A	172	ASP	-1	-0.911	-0.951	22.717	12.171	12.171	0.000	0.000	0.000	0.000
99	A	173	THR	0	-0.055	-0.029	19.083	0.405	0.405	0.000	0.000	0.000	0.000
100	A	174	LEU	0	-0.074	-0.045	21.005	0.378	0.378	0.000	0.000	0.000	0.000
101	A	175	HIS	0	-0.029	-0.005	23.581	-0.260	-0.260	0.000	0.000	0.000	0.000
102	A	176	GLU	-1	-1.048	-1.014	17.289	17.132	17.132	0.000	0.000	0.000	0.000
103	A	177	SER	0	-0.075	-0.067	19.306	0.330	0.330	0.000	0.000	0.000	0.000
104	A	178	GLU	-1	-0.910	-0.955	21.168	10.972	10.972	0.000	0.000	0.000	0.000
105	A	179	GLU	-1	-1.021	-1.026	23.087	12.068	12.068	0.000	0.000	0.000	0.000
106	A	180	GLY	0	-0.018	0.003	20.500	0.013	0.013	0.000	0.000	0.000	0.000
107	A	181	ALA	0	0.042	0.015	21.475	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	182	GLU	-1	-0.824	-0.903	23.499	10.075	10.075	0.000	0.000	0.000	0.000
109	A	183	VAL	0	-0.032	-0.014	22.650	-0.255	-0.255	0.000	0.000	0.000	0.000
110	A	184	LEU	0	0.007	0.010	21.680	-0.185	-0.185	0.000	0.000	0.000	0.000
111	A	185	ILE	0	0.049	0.032	24.877	-0.405	-0.405	0.000	0.000	0.000	0.000
112	A	186	ASP	-1	-0.840	-0.912	27.998	9.672	9.672	0.000	0.000	0.000	0.000
113	A	187	ALA	0	-0.024	-0.018	26.731	-0.310	-0.310	0.000	0.000	0.000	0.000
114	A	188	LEU	0	-0.039	-0.027	25.870	-0.279	-0.279	0.000	0.000	0.000	0.000
115	A	189	VAL	0	-0.024	-0.020	29.429	-0.272	-0.272	0.000	0.000	0.000	0.000
116	A	190	ASP	-1	-0.977	-0.967	31.945	8.646	8.646	0.000	0.000	0.000	0.000
117	A	191	GLY	0	-0.056	-0.028	32.000	-0.260	-0.260	0.000	0.000	0.000	0.000
118	A	192	GLN	0	-0.086	-0.051	33.126	-0.238	-0.238	0.000	0.000	0.000	0.000
119	A	193	VAL	0	0.077	0.033	29.727	-0.140	-0.140	0.000	0.000	0.000	0.000
120	A	194	VAL	0	0.035	0.014	32.812	-0.069	-0.069	0.000	0.000	0.000	0.000
121	A	195	ALA	0	0.014	0.011	35.399	-0.135	-0.135	0.000	0.000	0.000	0.000
122	A	196	LEU	0	-0.014	-0.006	33.562	-0.183	-0.183	0.000	0.000	0.000	0.000
123	A	197	LEU	0	0.023	0.018	30.335	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	198	VAL	0	0.013	0.011	34.438	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	199	GLN	0	-0.060	-0.013	37.777	-0.163	-0.163	0.000	0.000	0.000	0.000
126	A	200	ASN	0	-0.011	-0.017	32.949	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	201	LEU	0	0.055	0.034	34.895	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	202	GLU	-1	-1.016	-0.994	37.103	6.722	6.722	0.000	0.000	0.000	0.000
129	A	203	ARG	1	0.757	0.861	33.702	-8.666	-8.666	0.000	0.000	0.000	0.000
130	A	204	LEU	0	-0.007	0.030	33.932	0.061	0.061	0.000	0.000	0.000	0.000
131	A	205	ASP	-1	-0.851	-0.919	37.392	7.056	7.056	0.000	0.000	0.000	0.000
132	A	206	GLU	-1	-0.793	-0.850	37.149	7.799	7.799	0.000	0.000	0.000	0.000
133	A	207	SER	0	-0.160	-0.097	38.233	0.019	0.019	0.000	0.000	0.000	0.000
134	A	208	VAL	0	-0.008	0.002	33.732	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	209	LYS	1	0.868	0.914	29.263	-9.372	-9.372	0.000	0.000	0.000	0.000
136	A	210	GLU	-1	-0.798	-0.885	28.720	9.337	9.337	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.758	-0.882	30.709	8.458	8.458	0.000	0.000	0.000	0.000
138	A	212	ALA	0	-0.102	-0.048	33.211	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	213	ASP	-1	-0.876	-0.952	29.037	9.392	9.392	0.000	0.000	0.000	0.000
140	A	214	GLY	0	0.039	0.030	30.009	0.239	0.239	0.000	0.000	0.000	0.000
141	A	215	VAL	0	-0.007	-0.009	31.073	0.075	0.075	0.000	0.000	0.000	0.000
142	A	216	HIS	0	-0.077	-0.036	30.291	0.090	0.090	0.000	0.000	0.000	0.000
143	A	217	ASN	0	0.033	-0.003	25.590	-0.219	-0.219	0.000	0.000	0.000	0.000
144	A	218	THR	0	-0.047	-0.029	29.050	0.176	0.176	0.000	0.000	0.000	0.000
145	A	219	LEU	0	-0.080	-0.055	31.442	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	220	ALA	0	0.058	0.038	28.650	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	221	ILE	0	0.001	0.021	27.439	0.044	0.044	0.000	0.000	0.000	0.000
148	A	222	VAL	0	-0.071	-0.046	29.594	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	223	GLU	-1	-0.887	-0.924	31.985	9.044	9.044	0.000	0.000	0.000	0.000
150	A	224	ASN	0	0.066	0.045	26.800	-0.305	-0.305	0.000	0.000	0.000	0.000
151	A	225	MET	0	-0.001	-0.005	29.554	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	226	ALA	0	-0.043	-0.016	31.422	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	227	GLU	-1	-0.975	-0.993	31.852	9.590	9.590	0.000	0.000	0.000	0.000
154	A	228	PHE	0	-0.042	-0.012	27.362	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	229	ARG	1	0.777	0.866	30.703	-9.784	-9.784	0.000	0.000	0.000	0.000
156	A	230	PRO	0	0.048	0.024	34.170	-0.199	-0.199	0.000	0.000	0.000	0.000
157	A	231	GLU	-1	-0.948	-0.980	36.568	8.294	8.294	0.000	0.000	0.000	0.000
158	A	232	MET	0	-0.016	0.001	33.579	-0.182	-0.182	0.000	0.000	0.000	0.000
159	A	233	CYS	0	-0.001	0.003	37.411	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	234	THR	0	-0.001	-0.012	39.735	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	235	GLU	-1	-0.881	-0.926	36.764	8.267	8.267	0.000	0.000	0.000	0.000
162	A	236	GLY	0	0.079	0.029	38.266	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	237	ALA	0	-0.039	-0.019	39.124	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	238	GLN	0	-0.045	-0.040	42.303	-0.107	-0.107	0.000	0.000	0.000	0.000
165	A	239	GLN	0	-0.051	-0.025	37.784	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	240	GLY	0	0.012	0.006	41.443	0.054	0.054	0.000	0.000	0.000	0.000
167	A	241	LEU	0	0.060	0.042	37.605	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	242	LEU	0	0.029	0.011	41.035	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	243	GLN	0	-0.023	-0.023	43.942	-0.156	-0.156	0.000	0.000	0.000	0.000
170	A	244	TRP	0	0.042	0.015	39.336	-0.138	-0.138	0.000	0.000	0.000	0.000
171	A	245	LEU	0	0.067	0.032	39.328	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	246	LEU	0	-0.040	-0.011	43.158	-0.118	-0.118	0.000	0.000	0.000	0.000
173	A	247	LYS	1	0.839	0.909	44.984	-6.827	-6.827	0.000	0.000	0.000	0.000
174	A	248	ARG	1	0.787	0.849	39.926	-7.458	-7.458	0.000	0.000	0.000	0.000
175	A	249	LEU	0	-0.005	0.004	44.123	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	250	LYS	1	0.833	0.902	46.189	-5.866	-5.866	0.000	0.000	0.000	0.000
177	A	251	ALA	0	-0.008	0.009	46.002	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	252	LYS	1	0.886	0.941	47.956	-5.840	-5.840	0.000	0.000	0.000	0.000
179	A	253	MET	0	0.039	0.026	42.921	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	254	PRO	0	-0.073	-0.046	44.111	-0.135	-0.135	0.000	0.000	0.000	0.000
181	A	255	PHE	0	0.012	-0.013	42.643	0.043	0.043	0.000	0.000	0.000	0.000
182	A	256	ASP	-1	-0.786	-0.862	39.076	7.376	7.376	0.000	0.000	0.000	0.000
183	A	257	ALA	0	0.035	-0.008	36.222	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	258	ASN	0	0.070	0.037	35.310	0.223	0.223	0.000	0.000	0.000	0.000
185	A	259	LYS	1	0.827	0.916	37.819	-6.577	-6.577	0.000	0.000	0.000	0.000
186	A	260	LEU	0	-0.053	-0.040	38.572	-0.180	-0.180	0.000	0.000	0.000	0.000
187	A	261	TYR	0	0.043	0.016	31.690	-0.171	-0.171	0.000	0.000	0.000	0.000
188	A	262	CYS	0	-0.048	-0.027	37.783	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	263	SER	0	-0.111	-0.071	40.110	-0.200	-0.200	0.000	0.000	0.000	0.000
190	A	264	GLU	-1	-0.859	-0.923	37.312	7.968	7.968	0.000	0.000	0.000	0.000
191	A	265	VAL	0	0.072	0.044	36.224	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	266	LEU	0	-0.061	-0.041	39.004	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	267	ALA	0	-0.042	-0.028	42.322	-0.133	-0.133	0.000	0.000	0.000	0.000
194	A	268	ILE	0	0.051	0.026	36.586	-0.148	-0.148	0.000	0.000	0.000	0.000
195	A	269	LEU	0	-0.029	-0.005	39.512	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	270	LEU	0	-0.038	-0.026	42.140	-0.167	-0.167	0.000	0.000	0.000	0.000
197	A	271	GLN	0	-0.028	-0.011	41.421	-0.133	-0.133	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.925	-0.975	44.316	6.836	6.836	0.000	0.000	0.000	0.000
199	A	273	ASN	0	0.068	0.031	43.791	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	274	ASP	-1	-0.841	-0.925	46.877	6.061	6.061	0.000	0.000	0.000	0.000
201	A	275	GLU	-1	-0.894	-0.949	47.037	6.502	6.502	0.000	0.000	0.000	0.000
202	A	276	ASN	0	0.029	0.003	43.193	-0.147	-0.147	0.000	0.000	0.000	0.000
203	A	277	ARG	1	0.753	0.884	47.677	-6.474	-6.474	0.000	0.000	0.000	0.000
204	A	278	GLU	-1	-0.759	-0.849	50.582	5.529	5.529	0.000	0.000	0.000	0.000
205	A	279	LEU	0	-0.012	0.013	46.606	-0.109	-0.109	0.000	0.000	0.000	0.000
206	A	280	LEU	0	0.031	0.003	48.004	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	281	GLY	0	-0.048	-0.033	50.550	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	282	GLU	-1	-0.912	-0.947	53.702	5.384	5.384	0.000	0.000	0.000	0.000
209	A	283	LEU	0	-0.042	-0.019	48.669	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	284	ASP	-1	-0.924	-0.944	52.854	5.405	5.405	0.000	0.000	0.000	0.000
211	A	285	GLY	0	0.051	0.016	51.583	0.003	0.003	0.000	0.000	0.000	0.000
212	A	286	ILE	0	-0.007	-0.018	52.444	0.021	0.021	0.000	0.000	0.000	0.000
213	A	287	ASP	-1	-0.834	-0.928	54.736	5.294	5.294	0.000	0.000	0.000	0.000
214	A	288	VAL	0	-0.039	-0.008	49.815	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	289	LEU	0	0.051	0.029	48.710	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	290	LEU	0	-0.007	0.003	52.217	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	291	GLN	0	0.010	0.008	53.546	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	292	GLN	0	0.018	0.039	49.025	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	293	LEU	0	0.047	0.027	51.291	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	294	SER	0	-0.163	-0.096	53.688	-0.115	-0.115	0.000	0.000	0.000	0.000
221	A	295	VAL	0	0.028	0.012	52.379	-0.138	-0.138	0.000	0.000	0.000	0.000
222	A	296	PHE	0	0.081	0.044	49.637	-0.111	-0.111	0.000	0.000	0.000	0.000
223	A	297	LYS	1	0.873	0.959	55.570	-5.163	-5.163	0.000	0.000	0.000	0.000
224	A	298	ARG	1	0.790	0.872	58.729	-4.921	-4.921	0.000	0.000	0.000	0.000
225	A	299	HIS	0	-0.002	-0.004	56.126	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	300	ASN	0	0.046	0.013	53.730	0.051	0.051	0.000	0.000	0.000	0.000
227	A	301	PRO	0	0.051	0.046	48.861	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	302	SER	0	-0.058	-0.024	49.085	0.027	0.027	0.000	0.000	0.000	0.000
229	A	303	THR	0	0.018	0.010	43.819	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	304	ALA	0	-0.040	-0.026	43.274	-0.122	-0.122	0.000	0.000	0.000	0.000
231	A	305	GLU	-1	-0.763	-0.891	40.003	7.229	7.229	0.000	0.000	0.000	0.000
232	A	306	GLU	-1	-0.895	-0.946	42.645	6.258	6.258	0.000	0.000	0.000	0.000
233	A	307	GLN	0	-0.063	-0.054	45.672	-0.136	-0.136	0.000	0.000	0.000	0.000
234	A	308	GLU	-1	-0.880	-0.924	40.386	7.464	7.464	0.000	0.000	0.000	0.000
235	A	309	MET	0	0.047	0.039	43.793	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	310	MET	0	-0.111	-0.050	44.780	-0.141	-0.141	0.000	0.000	0.000	0.000
237	A	311	GLU	-1	-0.825	-0.912	46.882	6.028	6.028	0.000	0.000	0.000	0.000
238	A	312	ASN	0	0.107	0.056	41.694	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	313	LEU	0	-0.023	-0.014	45.691	-0.076	-0.076	0.000	0.000	0.000	0.000
240	A	314	PHE	0	-0.070	-0.068	48.213	-0.182	-0.182	0.000	0.000	0.000	0.000
241	A	315	ASP	-1	-0.759	-0.861	46.558	6.411	6.411	0.000	0.000	0.000	0.000
242	A	316	SER	0	0.055	0.045	46.181	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	317	LEU	0	-0.046	-0.022	48.269	-0.107	-0.107	0.000	0.000	0.000	0.000
244	A	318	CYS	0	-0.071	-0.054	51.411	-0.150	-0.150	0.000	0.000	0.000	0.000
245	A	319	SER	0	0.029	0.015	48.364	-0.041	-0.041	0.000	0.000	0.000	0.000
246	A	320	CYS	0	-0.027	-0.004	50.370	-0.059	-0.059	0.000	0.000	0.000	0.000
247	A	321	LEU	0	-0.042	-0.025	52.578	-0.123	-0.123	0.000	0.000	0.000	0.000
248	A	322	MET	0	-0.010	0.010	50.289	-0.149	-0.149	0.000	0.000	0.000	0.000
249	A	323	LEU	0	0.005	0.039	53.358	-0.091	-0.091	0.000	0.000	0.000	0.000
250	A	324	SER	0	-0.024	-0.047	56.021	-0.089	-0.089	0.000	0.000	0.000	0.000
251	A	325	SER	0	-0.034	-0.020	57.196	-0.137	-0.137	0.000	0.000	0.000	0.000
252	A	326	ASN	0	0.023	0.006	53.720	-0.103	-0.103	0.000	0.000	0.000	0.000
253	A	327	ARG	1	0.760	0.886	57.945	-5.318	-5.318	0.000	0.000	0.000	0.000
254	A	328	GLU	-1	-0.914	-0.965	60.990	4.851	4.851	0.000	0.000	0.000	0.000
255	A	329	ARG	1	0.816	0.878	56.489	-5.625	-5.625	0.000	0.000	0.000	0.000
256	A	330	PHE	0	0.035	0.018	58.132	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	331	LEU	0	-0.092	-0.056	60.351	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	332	LYS	1	0.791	0.888	59.762	-5.291	-5.291	0.000	0.000	0.000	0.000
259	A	333	GLY	0	0.042	0.032	60.564	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	334	GLU	-1	-0.972	-0.980	61.608	4.683	4.683	0.000	0.000	0.000	0.000
261	A	335	GLY	0	0.068	0.026	60.519	0.009	0.009	0.000	0.000	0.000	0.000
262	A	336	LEU	0	-0.036	-0.016	61.182	0.003	0.003	0.000	0.000	0.000	0.000
263	A	337	GLN	0	-0.046	-0.047	64.033	0.012	0.012	0.000	0.000	0.000	0.000
264	A	338	LEU	0	-0.005	0.012	57.766	-0.051	-0.051	0.000	0.000	0.000	0.000
265	A	339	MET	0	0.071	0.052	56.365	0.003	0.003	0.000	0.000	0.000	0.000
266	A	340	ASN	0	0.037	0.019	61.289	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	341	LEU	0	-0.060	-0.027	62.879	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	342	MET	0	0.032	0.018	56.035	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	343	LEU	0	-0.031	-0.004	61.352	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	344	ARG	1	0.845	0.922	63.338	-4.579	-4.579	0.000	0.000	0.000	0.000
271	A	345	GLU	-1	-0.805	-0.882	62.359	4.805	4.805	0.000	0.000	0.000	0.000
272	A	346	LYS	1	0.827	0.925	61.912	-4.686	-4.686	0.000	0.000	0.000	0.000
273	A	347	LYS	1	0.855	0.928	57.771	-5.033	-5.033	0.000	0.000	0.000	0.000
274	A	348	ILE	0	0.034	-0.001	52.136	-0.045	-0.045	0.000	0.000	0.000	0.000
275	A	349	SER	0	0.070	0.008	54.941	0.061	0.061	0.000	0.000	0.000	0.000
276	A	350	ARG	1	0.832	0.937	55.942	-5.121	-5.121	0.000	0.000	0.000	0.000
277	A	351	SER	0	-0.017	-0.018	54.872	-0.095	-0.095	0.000	0.000	0.000	0.000
278	A	352	SER	0	0.012	-0.009	52.445	-0.096	-0.096	0.000	0.000	0.000	0.000
279	A	353	ALA	0	0.035	0.021	55.086	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	354	LEU	0	-0.088	-0.049	57.871	-0.077	-0.077	0.000	0.000	0.000	0.000
281	A	355	LYS	1	0.870	0.927	50.548	-6.238	-6.238	0.000	0.000	0.000	0.000
282	A	356	VAL	0	0.061	0.032	55.202	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	357	LEU	0	-0.088	-0.054	57.532	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	358	ASP	-1	-0.841	-0.917	59.283	5.194	5.194	0.000	0.000	0.000	0.000
285	A	359	HIS	0	0.054	0.026	53.452	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	360	ALA	0	0.002	0.022	58.727	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	361	MET	0	-0.074	-0.054	61.003	-0.128	-0.128	0.000	0.000	0.000	0.000
288	A	362	ILE	0	0.046	0.042	59.691	-0.098	-0.098	0.000	0.000	0.000	0.000
289	A	363	GLY	0	0.060	0.039	62.778	0.038	0.038	0.000	0.000	0.000	0.000
290	A	364	PRO	0	-0.025	-0.021	64.430	-0.060	-0.060	0.000	0.000	0.000	0.000
291	A	365	GLU	-1	-0.699	-0.804	61.313	5.079	5.079	0.000	0.000	0.000	0.000
292	A	366	GLY	0	0.087	0.061	64.286	0.034	0.034	0.000	0.000	0.000	0.000
293	A	367	THR	0	-0.064	-0.058	65.340	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	368	ASP	-1	-0.849	-0.906	67.736	4.530	4.530	0.000	0.000	0.000	0.000
295	A	369	ASN	0	0.008	-0.006	63.688	-0.067	-0.067	0.000	0.000	0.000	0.000
296	A	370	CYS	0	-0.053	0.002	67.121	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	371	HIS	0	-0.004	-0.023	69.129	-0.118	-0.118	0.000	0.000	0.000	0.000
298	A	372	LYS	1	0.993	1.006	68.646	-4.550	-4.550	0.000	0.000	0.000	0.000
299	A	373	PHE	0	0.036	0.012	66.436	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	374	VAL	0	-0.062	-0.036	69.420	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	375	ASP	-1	-0.838	-0.905	73.000	4.153	4.153	0.000	0.000	0.000	0.000
302	A	376	ILE	0	-0.062	-0.004	67.613	-0.050	-0.050	0.000	0.000	0.000	0.000
303	A	377	LEU	0	-0.100	-0.063	71.599	0.013	0.013	0.000	0.000	0.000	0.000
304	A	378	GLY	0	0.108	0.070	69.907	0.016	0.016	0.000	0.000	0.000	0.000
305	A	379	LEU	0	-0.009	-0.015	70.243	0.022	0.022	0.000	0.000	0.000	0.000
306	A	380	ARG	1	0.900	0.939	72.596	-4.162	-4.162	0.000	0.000	0.000	0.000
307	A	381	THR	0	-0.037	-0.019	66.880	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	382	ILE	0	0.042	0.025	65.587	0.027	0.027	0.000	0.000	0.000	0.000
309	A	383	PHE	0	0.025	0.001	68.604	0.014	0.014	0.000	0.000	0.000	0.000
310	A	384	PRO	0	-0.073	-0.036	69.759	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	385	LEU	0	-0.011	-0.005	63.881	0.001	0.001	0.000	0.000	0.000	0.000
312	A	386	PHE	0	0.051	0.044	67.091	0.031	0.031	0.000	0.000	0.000	0.000
313	A	387	MET	0	-0.028	0.003	69.288	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	388	LYS	1	0.921	0.963	68.621	-4.562	-4.562	0.000	0.000	0.000	0.000
315	A	389	SER	0	0.041	0.025	63.503	0.023	0.023	0.000	0.000	0.000	0.000
316	A	390	PRO	0	-0.073	-0.034	61.254	-0.043	-0.043	0.000	0.000	0.000	0.000
317	A	391	ARG	1	0.986	1.006	61.231	-5.019	-5.019	0.000	0.000	0.000	0.000
318	A	392	LYS	1	0.831	0.898	54.027	-5.737	-5.737	0.000	0.000	0.000	0.000
319	A	393	ILE	0	0.020	-0.006	56.264	-0.068	-0.068	0.000	0.000	0.000	0.000
320	A	394	LYS	1	0.957	0.978	50.923	-5.981	-5.981	0.000	0.000	0.000	0.000
321	A	395	LYS	1	0.991	1.015	49.553	-6.050	-6.050	0.000	0.000	0.000	0.000
322	A	396	VAL	0	-0.007	0.006	51.182	0.055	0.055	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.103	0.044	50.681	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	398	THR	0	0.035	0.016	51.541	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	399	THR	0	-0.058	-0.054	53.980	-0.146	-0.146	0.000	0.000	0.000	0.000
326	A	400	GLU	-1	-0.920	-0.976	56.503	4.970	4.970	0.000	0.000	0.000	0.000
327	A	401	LYS	1	0.890	0.944	56.352	-5.691	-5.691	0.000	0.000	0.000	0.000
328	A	402	GLU	-1	-0.693	-0.805	53.032	5.888	5.888	0.000	0.000	0.000	0.000
329	A	403	HIS	0	-0.064	-0.029	57.731	-0.045	-0.045	0.000	0.000	0.000	0.000
330	A	404	GLU	-1	-0.773	-0.870	60.302	4.826	4.826	0.000	0.000	0.000	0.000
331	A	405	GLU	-1	-0.766	-0.885	57.961	5.438	5.438	0.000	0.000	0.000	0.000
332	A	406	HIS	0	0.037	0.015	56.021	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	407	VAL	0	-0.052	-0.018	61.360	-0.084	-0.084	0.000	0.000	0.000	0.000
334	A	408	CYS	0	-0.056	-0.039	64.900	-0.111	-0.111	0.000	0.000	0.000	0.000
335	A	409	SER	0	0.053	0.016	61.995	-0.077	-0.077	0.000	0.000	0.000	0.000
336	A	410	ILE	0	-0.007	-0.002	62.467	-0.073	-0.073	0.000	0.000	0.000	0.000
337	A	411	LEU	0	-0.072	-0.045	65.595	-0.088	-0.088	0.000	0.000	0.000	0.000
338	A	412	ALA	0	0.007	0.002	66.830	-0.086	-0.086	0.000	0.000	0.000	0.000
339	A	413	SER	0	0.032	0.018	65.194	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	414	LEU	0	-0.028	-0.022	67.772	-0.074	-0.074	0.000	0.000	0.000	0.000
341	A	415	LEU	0	-0.062	-0.037	70.730	-0.077	-0.077	0.000	0.000	0.000	0.000
342	A	416	ARG	1	0.872	0.953	68.246	-4.755	-4.755	0.000	0.000	0.000	0.000
343	A	417	ASN	0	0.022	-0.012	67.298	-0.088	-0.088	0.000	0.000	0.000	0.000
344	A	418	LEU	0	-0.074	-0.013	71.852	-0.058	-0.058	0.000	0.000	0.000	0.000
345	A	419	ARG	1	0.856	0.903	74.199	-4.326	-4.326	0.000	0.000	0.000	0.000
346	A	420	GLY	0	0.049	0.034	77.833	0.001	0.001	0.000	0.000	0.000	0.000
347	A	421	GLN	0	0.030	-0.001	80.917	0.014	0.014	0.000	0.000	0.000	0.000
348	A	422	GLN	0	-0.009	-0.030	75.329	-0.054	-0.054	0.000	0.000	0.000	0.000
349	A	423	ARG	1	0.850	0.914	75.747	-4.155	-4.155	0.000	0.000	0.000	0.000
350	A	424	THR	0	-0.009	-0.012	78.213	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	425	ARG	1	0.830	0.906	77.208	-4.112	-4.112	0.000	0.000	0.000	0.000
352	A	426	LEU	0	0.023	0.020	73.494	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	427	LEU	0	0.023	0.002	77.128	0.008	0.008	0.000	0.000	0.000	0.000
354	A	428	ASN	0	0.000	-0.005	79.872	-0.041	-0.041	0.000	0.000	0.000	0.000
355	A	429	LYS	1	0.762	0.883	75.777	-4.152	-4.152	0.000	0.000	0.000	0.000
356	A	430	PHE	0	0.032	0.004	73.818	0.010	0.010	0.000	0.000	0.000	0.000
357	A	431	THR	0	0.002	0.014	79.557	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	432	GLU	-1	-0.781	-0.851	78.549	4.033	4.033	0.000	0.000	0.000	0.000
359	A	433	ASN	0	-0.066	-0.060	80.243	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	434	ASP	-1	-0.842	-0.907	83.153	3.742	3.742	0.000	0.000	0.000	0.000
361	A	435	SER	0	0.000	-0.010	81.820	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	436	GLU	-1	-0.775	-0.852	77.991	4.099	4.099	0.000	0.000	0.000	0.000
363	A	437	LYS	1	0.778	0.854	75.264	-4.095	-4.095	0.000	0.000	0.000	0.000
364	A	438	VAL	0	-0.004	0.001	75.954	0.056	0.056	0.000	0.000	0.000	0.000
365	A	439	ASP	-1	-0.821	-0.904	77.428	3.999	3.999	0.000	0.000	0.000	0.000
366	A	440	ARG	1	0.816	0.901	67.812	-4.566	-4.566	0.000	0.000	0.000	0.000
367	A	441	LEU	0	-0.006	-0.001	71.768	0.055	0.055	0.000	0.000	0.000	0.000
368	A	442	MET	0	-0.035	-0.023	73.052	0.034	0.034	0.000	0.000	0.000	0.000
369	A	443	GLU	-1	-0.929	-0.946	72.179	4.457	4.457	0.000	0.000	0.000	0.000
370	A	444	LEU	0	-0.017	-0.014	67.538	0.043	0.043	0.000	0.000	0.000	0.000
371	A	445	HIS	0	0.012	0.010	69.119	0.087	0.087	0.000	0.000	0.000	0.000
372	A	446	PHE	0	-0.014	-0.036	70.334	0.021	0.021	0.000	0.000	0.000	0.000
373	A	447	LYS	1	0.813	0.917	65.029	-4.883	-4.883	0.000	0.000	0.000	0.000
374	A	448	TYR	0	0.038	-0.023	62.406	0.064	0.064	0.000	0.000	0.000	0.000
375	A	449	LEU	0	-0.031	0.011	66.041	0.034	0.034	0.000	0.000	0.000	0.000
376	A	450	GLY	0	0.016	0.012	67.856	0.023	0.023	0.000	0.000	0.000	0.000
377	A	451	ALA	0	0.017	0.004	62.958	0.033	0.033	0.000	0.000	0.000	0.000
378	A	452	MET	0	-0.008	0.023	61.593	0.083	0.083	0.000	0.000	0.000	0.000
379	A	453	GLN	0	-0.010	-0.027	64.282	0.005	0.005	0.000	0.000	0.000	0.000
380	A	454	VAL	0	-0.059	-0.033	62.884	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	455	ALA	0	0.017	0.009	60.021	0.040	0.040	0.000	0.000	0.000	0.000
382	A	456	ASP	-1	-0.803	-0.896	61.026	5.143	5.143	0.000	0.000	0.000	0.000
383	A	457	LYS	1	0.780	0.886	63.364	-4.908	-4.908	0.000	0.000	0.000	0.000
384	A	458	LYS	1	0.890	0.950	55.894	-5.689	-5.689	0.000	0.000	0.000	0.000
385	A	459	ILE	0	0.016	0.026	57.798	0.042	0.042	0.000	0.000	0.000	0.000
386	A	460	GLU	-1	-0.864	-0.915	59.946	4.922	4.922	0.000	0.000	0.000	0.000
387	A	461	GLY	0	-0.012	-0.011	62.514	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	462	GLU	-1	-0.762	-0.878	55.607	5.805	5.805	0.000	0.000	0.000	0.000
389	A	463	LYS	1	0.824	0.905	58.202	-5.430	-5.430	0.000	0.000	0.000	0.000
390	A	464	HIS	0	-0.031	-0.012	59.799	0.023	0.023	0.000	0.000	0.000	0.000
391	A	465	ASP	-1	-0.846	-0.917	58.055	5.409	5.409	0.000	0.000	0.000	0.000
392	A	466	MET	0	-0.020	0.008	53.511	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	467	VAL	0	-0.005	0.008	57.324	0.021	0.021	0.000	0.000	0.000	0.000
394	A	468	ARG	1	0.747	0.858	60.231	-5.320	-5.320	0.000	0.000	0.000	0.000
395	A	469	ARG	1	0.790	0.881	53.295	-5.963	-5.963	0.000	0.000	0.000	0.000
396	A	470	GLY	0	-0.017	0.009	55.295	0.097	0.097	0.000	0.000	0.000	0.000
397	A	471	GLU	-1	-0.868	-0.924	52.129	6.266	6.266	0.000	0.000	0.000	0.000
398	A	472	ILE	0	-0.050	-0.036	53.519	-0.125	-0.125	0.000	0.000	0.000	0.000
399	A	473	ILE	0	0.000	0.003	53.434	0.079	0.079	0.000	0.000	0.000	0.000
400	A	474	ASP	-1	-0.821	-0.899	49.874	6.391	6.391	0.000	0.000	0.000	0.000
401	A	475	ASN	0	-0.003	-0.024	50.642	-0.161	-0.161	0.000	0.000	0.000	0.000
402	A	476	ASP	-1	-0.858	-0.912	46.165	6.904	6.904	0.000	0.000	0.000	0.000
403	A	477	THR	0	-0.046	-0.047	49.613	-0.050	-0.050	0.000	0.000	0.000	0.000
404	A	478	GLU	-1	-0.806	-0.909	52.247	5.494	5.494	0.000	0.000	0.000	0.000
405	A	479	GLU	-1	-0.888	-0.931	49.310	6.172	6.172	0.000	0.000	0.000	0.000
406	A	480	GLU	-1	-0.889	-0.929	49.370	6.271	6.271	0.000	0.000	0.000	0.000
407	A	481	PHE	0	-0.042	-0.056	51.423	-0.104	-0.104	0.000	0.000	0.000	0.000
408	A	482	TYR	0	0.001	0.005	53.994	-0.201	-0.201	0.000	0.000	0.000	0.000
409	A	483	LEU	0	0.077	0.029	49.013	-0.108	-0.108	0.000	0.000	0.000	0.000
410	A	484	ARG	1	0.736	0.840	53.117	-5.975	-5.975	0.000	0.000	0.000	0.000
411	A	485	ARG	1	0.847	0.918	55.386	-5.286	-5.286	0.000	0.000	0.000	0.000
412	A	486	LEU	0	-0.012	-0.012	53.961	-0.119	-0.119	0.000	0.000	0.000	0.000
413	A	487	ASP	-1	-0.929	-0.955	54.111	5.852	5.852	0.000	0.000	0.000	0.000
414	A	488	ALA	0	-0.033	-0.011	56.148	-0.056	-0.056	0.000	0.000	0.000	0.000
415	A	489	GLY	0	-0.044	-0.037	59.340	-0.111	-0.111	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.000	0.001	60.174	-0.115	-0.115	0.000	0.000	0.000	0.000
417	A	491	PHE	0	0.083	0.030	56.153	-0.121	-0.121	0.000	0.000	0.000	0.000
418	A	492	VAL	0	0.027	0.026	61.748	-0.086	-0.086	0.000	0.000	0.000	0.000
419	A	493	LEU	0	-0.013	-0.003	63.646	-0.117	-0.117	0.000	0.000	0.000	0.000
420	A	494	GLN	0	0.046	0.021	63.547	-0.066	-0.066	0.000	0.000	0.000	0.000
421	A	495	HIS	0	0.045	0.030	62.166	-0.116	-0.116	0.000	0.000	0.000	0.000
422	A	496	ILE	0	-0.007	0.003	67.177	-0.100	-0.100	0.000	0.000	0.000	0.000
423	A	497	CYS	0	-0.055	-0.025	69.671	-0.112	-0.112	0.000	0.000	0.000	0.000
424	A	498	TYR	0	-0.038	-0.035	69.633	-0.061	-0.061	0.000	0.000	0.000	0.000
425	A	499	ILE	0	-0.012	-0.004	69.033	-0.086	-0.086	0.000	0.000	0.000	0.000
426	A	500	MET	0	-0.030	-0.018	72.821	-0.105	-0.105	0.000	0.000	0.000	0.000
427	A	501	ALA	0	0.013	-0.001	74.856	-0.083	-0.083	0.000	0.000	0.000	0.000
428	A	502	GLU	-1	-0.756	-0.837	74.194	4.211	4.211	0.000	0.000	0.000	0.000
429	A	503	ILE	0	-0.027	-0.014	76.183	-0.066	-0.066	0.000	0.000	0.000	0.000
430	A	504	CYS	0	-0.150	-0.065	78.717	-0.084	-0.084	0.000	0.000	0.000	0.000
431	A	505	ASN	0	-0.022	-0.022	79.321	-0.089	-0.089	0.000	0.000	0.000	0.000
432	A	506	ALA	0	-0.037	-0.004	80.985	-0.026	-0.026	0.000	0.000	0.000	0.000
433	A	507	ASN	0	-0.027	-0.016	82.841	-0.058	-0.058	0.000	0.000	0.000	0.000
434	A	508	VAL	0	0.056	0.037	84.438	-0.052	-0.052	0.000	0.000	0.000	0.000
435	A	509	PRO	0	-0.013	-0.022	85.790	0.034	0.034	0.000	0.000	0.000	0.000
436	A	510	GLN	0	-0.013	-0.007	85.267	-0.031	-0.031	0.000	0.000	0.000	0.000
437	A	511	ILE	0	0.068	0.033	80.818	0.011	0.011	0.000	0.000	0.000	0.000
438	A	512	ARG	1	0.959	0.977	82.970	-3.663	-3.663	0.000	0.000	0.000	0.000
439	A	513	GLN	0	-0.003	-0.009	84.422	0.027	0.027	0.000	0.000	0.000	0.000
440	A	514	ARG	1	0.840	0.904	82.245	-3.826	-3.826	0.000	0.000	0.000	0.000
441	A	515	VAL	0	0.057	0.020	79.232	0.018	0.018	0.000	0.000	0.000	0.000
442	A	516	HIS	1	0.835	0.893	81.513	-3.887	-3.887	0.000	0.000	0.000	0.000
443	A	517	GLN	0	0.004	0.017	83.711	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	518	ILE	0	0.018	0.007	79.253	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	519	LEU	0	-0.040	-0.023	77.534	0.020	0.020	0.000	0.000	0.000	0.000
446	A	520	ASN	0	-0.015	-0.006	81.035	0.029	0.029	0.000	0.000	0.000	0.000
447	A	521	MET	0	-0.036	-0.012	83.800	-0.026	-0.026	0.000	0.000	0.000	0.000
448	A	522	ARG	1	0.930	0.980	74.667	-4.214	-4.214	0.000	0.000	0.000	0.000
449	A	523	GLY	0	-0.004	0.017	79.329	0.051	0.051	0.000	0.000	0.000	0.000
450	A	524	SER	0	0.018	0.015	76.573	0.023	0.023	0.000	0.000	0.000	0.000
451	A	525	SER	0	-0.002	-0.010	77.671	-0.058	-0.058	0.000	0.000	0.000	0.000
452	A	526	ILE	0	0.033	0.001	77.667	0.042	0.042	0.000	0.000	0.000	0.000
453	A	527	LYS	1	0.969	0.969	77.729	-3.969	-3.969	0.000	0.000	0.000	0.000
454	A	528	ILE	0	0.036	0.040	72.325	0.023	0.023	0.000	0.000	0.000	0.000
455	A	529	VAL	0	0.051	0.020	72.931	0.054	0.054	0.000	0.000	0.000	0.000
456	A	530	ARG	1	0.823	0.897	73.435	-4.013	-4.013	0.000	0.000	0.000	0.000
457	A	531	HIS	0	-0.063	-0.020	68.242	-0.068	-0.068	0.000	0.000	0.000	0.000
458	A	532	ILE	0	0.069	0.021	67.833	0.029	0.029	0.000	0.000	0.000	0.000
459	A	533	ILE	0	-0.021	-0.005	68.940	0.046	0.046	0.000	0.000	0.000	0.000
460	A	534	LYS	1	0.945	0.967	70.397	-4.299	-4.299	0.000	0.000	0.000	0.000
461	A	535	GLU	-1	-0.835	-0.899	64.530	4.971	4.971	0.000	0.000	0.000	0.000
462	A	536	TYR	0	-0.020	-0.017	64.496	0.071	0.071	0.000	0.000	0.000	0.000
463	A	537	ALA	0	-0.046	-0.027	66.141	0.034	0.034	0.000	0.000	0.000	0.000
464	A	538	GLU	-1	-0.953	-0.982	65.661	4.833	4.833	0.000	0.000	0.000	0.000
465	A	539	ASN	0	-0.040	-0.024	61.714	0.111	0.111	0.000	0.000	0.000	0.000
466	A	540	ILE	0	-0.024	0.003	62.077	0.066	0.066	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.036	-0.034	61.801	0.004	0.004	0.000	0.000	0.000	0.000
468	A	542	ASP	-1	-0.793	-0.883	56.603	5.548	5.548	0.000	0.000	0.000	0.000
469	A	543	GLY	0	0.030	0.022	56.034	0.029	0.029	0.000	0.000	0.000	0.000
470	A	544	ARG	1	0.779	0.855	56.717	-5.307	-5.307	0.000	0.000	0.000	0.000
471	A	545	SER	0	0.044	0.020	60.203	0.002	0.002	0.000	0.000	0.000	0.000
472	A	546	PRO	0	0.097	0.030	61.722	-0.053	-0.053	0.000	0.000	0.000	0.000
473	A	547	GLU	-1	-0.907	-0.938	64.438	4.606	4.606	0.000	0.000	0.000	0.000
474	A	548	PHE	0	-0.032	-0.027	64.412	-0.085	-0.085	0.000	0.000	0.000	0.000
475	A	549	ARG	1	0.842	0.916	60.710	-5.259	-5.259	0.000	0.000	0.000	0.000
476	A	550	GLU	-1	-0.910	-0.952	66.065	4.573	4.573	0.000	0.000	0.000	0.000
477	A	551	ASN	0	-0.087	-0.052	69.456	-0.139	-0.139	0.000	0.000	0.000	0.000
478	A	552	GLU	-1	-0.715	-0.825	67.164	4.612	4.612	0.000	0.000	0.000	0.000
479	A	553	GLN	0	0.038	0.029	66.866	0.005	0.005	0.000	0.000	0.000	0.000
480	A	554	LYS	1	0.934	0.969	70.678	-4.223	-4.223	0.000	0.000	0.000	0.000
481	A	555	ARG	1	0.774	0.865	70.231	-4.573	-4.573	0.000	0.000	0.000	0.000
482	A	556	ILE	0	-0.003	-0.009	68.819	-0.064	-0.064	0.000	0.000	0.000	0.000
483	A	557	LEU	0	0.017	0.005	72.658	-0.055	-0.055	0.000	0.000	0.000	0.000
484	A	558	GLY	0	0.011	0.015	75.225	-0.058	-0.058	0.000	0.000	0.000	0.000
485	A	559	LEU	0	-0.039	-0.007	74.477	-0.061	-0.061	0.000	0.000	0.000	0.000
486	A	560	LEU	0	-0.030	-0.014	75.350	-0.048	-0.048	0.000	0.000	0.000	0.000
487	A	561	GLU	-1	-0.928	-0.955	79.193	3.880	3.880	0.000	0.000	0.000	0.000
488	A	562	ASN	0	-0.034	-0.026	82.366	-0.036	-0.036	0.000	0.000	0.000	0.000
489	A	563	PHE	0	-0.070	-0.020	78.052	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:GLU)