FMO DATABASE

FMODB ID: YYLG2

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	OptAll
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	-9215092.423543
FMO2-HF: Nuclear repulsion	9014785.063132
FMO2-HF: Total energy	-200307.360411
FMO2-MP2: Total energy	-200880.812706

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.
259.973	262.369	0.204	-1.33	-1.27	-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 : -1.007 / q_NPA : -1.018

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	0.013	0.005	2.960	0.019	2.415	0.204	-1.330	-1.270	-0.006
4	A	78	ASP	-1	-0.759	-0.855	5.703	33.072	33.072	0.000	0.000	0.000	0.000
5	A	79	GLU	-1	-0.786	-0.891	7.890	22.568	22.568	0.000	0.000	0.000	0.000
6	A	80	SER	0	-0.124	-0.076	9.187	-2.873	-2.873	0.000	0.000	0.000	0.000
7	A	81	SER	0	-0.083	-0.099	7.013	-1.857	-1.857	0.000	0.000	0.000	0.000
8	A	82	VAL	0	0.131	0.072	9.192	-1.433	-1.433	0.000	0.000	0.000	0.000
9	A	83	LYS	1	0.933	0.981	11.839	-21.891	-21.891	0.000	0.000	0.000	0.000
10	A	84	LYS	1	0.827	0.916	7.661	-29.002	-29.002	0.000	0.000	0.000	0.000
11	A	85	MET	0	0.004	0.031	12.021	-0.625	-0.625	0.000	0.000	0.000	0.000
12	A	86	ILE	0	0.080	0.051	13.983	-1.034	-1.034	0.000	0.000	0.000	0.000
13	A	87	LEU	0	-0.031	-0.020	16.802	-0.950	-0.950	0.000	0.000	0.000	0.000
14	A	88	THR	0	-0.030	-0.009	15.360	-0.562	-0.562	0.000	0.000	0.000	0.000
15	A	89	PHE	0	0.116	0.061	17.958	-0.640	-0.640	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.802	-0.867	19.887	11.148	11.148	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.713	0.850	19.642	-14.545	-14.545	0.000	0.000	0.000	0.000
18	A	92	ARG	1	0.759	0.851	16.690	-14.951	-14.951	0.000	0.000	0.000	0.000
19	A	93	SER	0	0.051	0.011	23.218	-0.489	-0.489	0.000	0.000	0.000	0.000
20	A	94	TYR	0	-0.071	-0.056	25.575	-0.510	-0.510	0.000	0.000	0.000	0.000
21	A	95	LYS	1	0.831	0.899	26.026	-11.125	-11.125	0.000	0.000	0.000	0.000
22	A	96	ASN	0	-0.003	0.002	27.387	-0.469	-0.469	0.000	0.000	0.000	0.000
23	A	97	GLN	0	0.042	0.030	29.186	-0.287	-0.287	0.000	0.000	0.000	0.000
24	A	98	GLU	-1	-0.878	-0.931	30.873	9.048	9.048	0.000	0.000	0.000	0.000
25	A	99	LEU	0	-0.056	-0.005	32.318	-0.372	-0.372	0.000	0.000	0.000	0.000
26	A	100	ARG	1	0.829	0.900	34.400	-8.388	-8.388	0.000	0.000	0.000	0.000
27	A	101	ILE	0	-0.087	-0.032	37.447	-0.232	-0.232	0.000	0.000	0.000	0.000
28	A	102	LYS	1	0.924	0.970	37.392	-7.544	-7.544	0.000	0.000	0.000	0.000
29	A	103	PHE	0	-0.008	-0.022	37.850	-0.265	-0.265	0.000	0.000	0.000	0.000
30	A	104	PRO	0	-0.024	-0.013	37.310	0.061	0.061	0.000	0.000	0.000	0.000
31	A	105	ASP	-1	-0.725	-0.905	31.466	9.340	9.340	0.000	0.000	0.000	0.000
32	A	106	ASN	0	-0.083	-0.013	32.827	-0.146	-0.146	0.000	0.000	0.000	0.000
33	A	107	PRO	0	-0.034	-0.035	33.777	-0.241	-0.241	0.000	0.000	0.000	0.000
34	A	108	GLU	-1	-0.828	-0.899	27.243	10.598	10.598	0.000	0.000	0.000	0.000
35	A	109	LYS	1	0.738	0.841	27.136	-10.271	-10.271	0.000	0.000	0.000	0.000
36	A	110	PHE	0	-0.005	0.019	30.266	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	111	MET	0	0.014	0.021	29.723	0.187	0.187	0.000	0.000	0.000	0.000
38	A	112	GLU	-1	-0.791	-0.899	25.361	10.939	10.939	0.000	0.000	0.000	0.000
39	A	113	SER	0	0.017	0.012	25.491	0.252	0.252	0.000	0.000	0.000	0.000
40	A	114	GLU	-1	-0.777	-0.865	25.677	9.616	9.616	0.000	0.000	0.000	0.000
41	A	115	LEU	0	-0.040	-0.007	23.221	0.178	0.178	0.000	0.000	0.000	0.000
42	A	116	ASP	-1	-0.863	-0.906	21.072	13.400	13.400	0.000	0.000	0.000	0.000
43	A	117	LEU	0	-0.008	-0.004	20.990	0.501	0.501	0.000	0.000	0.000	0.000
44	A	118	ASN	0	-0.007	-0.017	22.453	0.171	0.171	0.000	0.000	0.000	0.000
45	A	119	ASP	-1	-0.885	-0.938	18.154	14.466	14.466	0.000	0.000	0.000	0.000
46	A	120	ILE	0	-0.001	0.007	15.573	0.638	0.638	0.000	0.000	0.000	0.000
47	A	121	ILE	0	-0.020	-0.011	17.223	0.574	0.574	0.000	0.000	0.000	0.000
48	A	122	GLN	0	-0.018	0.001	16.749	0.381	0.381	0.000	0.000	0.000	0.000
49	A	123	GLU	-1	-0.949	-0.984	13.159	18.577	18.577	0.000	0.000	0.000	0.000
50	A	124	MET	0	-0.032	-0.042	13.447	0.942	0.942	0.000	0.000	0.000	0.000
51	A	125	HIS	0	0.066	0.042	15.341	0.573	0.573	0.000	0.000	0.000	0.000
52	A	126	VAL	0	-0.053	-0.020	8.984	0.457	0.457	0.000	0.000	0.000	0.000
53	A	127	VAL	0	-0.040	-0.022	12.382	1.072	1.072	0.000	0.000	0.000	0.000
54	A	128	ALA	0	0.082	0.056	14.200	0.116	0.116	0.000	0.000	0.000	0.000
55	A	129	THR	0	-0.097	-0.056	11.362	0.617	0.617	0.000	0.000	0.000	0.000
56	A	130	MET	0	-0.096	-0.051	9.100	2.422	2.422	0.000	0.000	0.000	0.000
57	A	131	PRO	0	0.108	0.062	13.616	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	132	ASP	-1	-0.843	-0.888	16.009	15.781	15.781	0.000	0.000	0.000	0.000
59	A	133	LEU	0	-0.090	-0.057	11.549	-0.362	-0.362	0.000	0.000	0.000	0.000
60	A	134	TYR	0	0.025	0.016	15.793	0.186	0.186	0.000	0.000	0.000	0.000
61	A	135	HIS	0	-0.024	-0.019	17.189	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	136	LEU	0	-0.038	-0.016	14.404	-0.348	-0.348	0.000	0.000	0.000	0.000
63	A	137	LEU	0	-0.005	-0.009	17.872	-0.244	-0.244	0.000	0.000	0.000	0.000
64	A	138	VAL	0	-0.013	0.004	20.359	-0.598	-0.598	0.000	0.000	0.000	0.000
65	A	139	GLU	-1	-0.881	-0.933	20.023	13.775	13.775	0.000	0.000	0.000	0.000
66	A	140	LEU	0	-0.096	-0.048	18.089	-0.143	-0.143	0.000	0.000	0.000	0.000
67	A	141	ASN	0	-0.049	-0.031	22.492	-0.234	-0.234	0.000	0.000	0.000	0.000
68	A	142	ALA	0	0.046	0.025	21.321	-0.331	-0.331	0.000	0.000	0.000	0.000
69	A	143	VAL	0	0.074	0.040	23.228	-0.179	-0.179	0.000	0.000	0.000	0.000
70	A	144	GLN	0	0.022	0.011	24.958	-0.229	-0.229	0.000	0.000	0.000	0.000
71	A	145	SER	0	-0.116	-0.077	25.397	-0.460	-0.460	0.000	0.000	0.000	0.000
72	A	146	LEU	0	0.000	-0.011	21.746	-0.289	-0.289	0.000	0.000	0.000	0.000
73	A	147	LEU	0	0.032	0.016	26.258	-0.261	-0.261	0.000	0.000	0.000	0.000
74	A	148	GLY	0	-0.023	-0.001	29.711	-0.343	-0.343	0.000	0.000	0.000	0.000
75	A	149	LEU	0	-0.035	-0.016	25.794	-0.267	-0.267	0.000	0.000	0.000	0.000
76	A	150	LEU	0	0.022	0.023	29.506	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	151	GLY	0	-0.040	-0.018	31.482	-0.238	-0.238	0.000	0.000	0.000	0.000
78	A	152	HIS	0	-0.089	-0.048	31.366	-0.265	-0.265	0.000	0.000	0.000	0.000
79	A	153	ASP	-1	-0.924	-0.958	33.465	7.802	7.802	0.000	0.000	0.000	0.000
80	A	154	ASN	0	-0.119	-0.071	32.213	-0.399	-0.399	0.000	0.000	0.000	0.000
81	A	155	THR	0	0.037	-0.017	32.143	0.210	0.210	0.000	0.000	0.000	0.000
82	A	156	ASP	-1	-0.911	-0.952	28.315	9.553	9.553	0.000	0.000	0.000	0.000
83	A	157	VAL	0	0.012	-0.001	26.652	0.296	0.296	0.000	0.000	0.000	0.000
84	A	158	SER	0	-0.016	0.001	27.000	0.175	0.175	0.000	0.000	0.000	0.000
85	A	159	ILE	0	-0.003	0.002	26.959	0.092	0.092	0.000	0.000	0.000	0.000
86	A	160	ALA	0	0.003	0.009	23.172	0.251	0.251	0.000	0.000	0.000	0.000
87	A	161	VAL	0	-0.023	-0.018	23.568	0.451	0.451	0.000	0.000	0.000	0.000
88	A	162	VAL	0	-0.023	-0.010	25.176	0.197	0.197	0.000	0.000	0.000	0.000
89	A	163	ASP	-1	-0.836	-0.920	21.753	12.481	12.481	0.000	0.000	0.000	0.000
90	A	164	LEU	0	-0.021	-0.013	18.554	0.288	0.288	0.000	0.000	0.000	0.000
91	A	165	LEU	0	-0.018	-0.019	21.710	0.278	0.278	0.000	0.000	0.000	0.000
92	A	166	GLN	0	-0.003	0.013	23.129	-0.320	-0.320	0.000	0.000	0.000	0.000
93	A	167	GLU	-1	-0.913	-0.955	17.850	14.469	14.469	0.000	0.000	0.000	0.000
94	A	168	LEU	0	-0.089	-0.057	18.164	0.463	0.463	0.000	0.000	0.000	0.000
95	A	169	THR	0	-0.061	-0.063	21.238	-0.262	-0.262	0.000	0.000	0.000	0.000
96	A	170	ASP	-1	-0.841	-0.910	21.818	12.318	12.318	0.000	0.000	0.000	0.000
97	A	171	ILE	0	0.044	0.018	23.608	0.356	0.356	0.000	0.000	0.000	0.000
98	A	172	ASP	-1	-0.905	-0.949	22.312	12.270	12.270	0.000	0.000	0.000	0.000
99	A	173	THR	0	-0.090	-0.052	18.780	0.434	0.434	0.000	0.000	0.000	0.000
100	A	174	LEU	0	-0.069	-0.043	20.797	0.343	0.343	0.000	0.000	0.000	0.000
101	A	175	HIS	0	-0.022	0.001	23.764	-0.292	-0.292	0.000	0.000	0.000	0.000
102	A	176	GLU	-1	-1.044	-1.023	17.045	17.239	17.239	0.000	0.000	0.000	0.000
103	A	177	SER	0	-0.085	-0.071	19.574	0.355	0.355	0.000	0.000	0.000	0.000
104	A	178	GLU	-1	-0.901	-0.944	21.504	10.866	10.866	0.000	0.000	0.000	0.000
105	A	179	GLU	-1	-1.004	-1.022	23.187	12.077	12.077	0.000	0.000	0.000	0.000
106	A	180	GLY	0	-0.014	0.005	20.463	-0.094	-0.094	0.000	0.000	0.000	0.000
107	A	181	ALA	0	0.041	0.023	21.437	-0.122	-0.122	0.000	0.000	0.000	0.000
108	A	182	GLU	-1	-0.834	-0.912	23.694	9.939	9.939	0.000	0.000	0.000	0.000
109	A	183	VAL	0	-0.039	-0.011	22.822	-0.275	-0.275	0.000	0.000	0.000	0.000
110	A	184	LEU	0	-0.004	-0.003	21.600	-0.208	-0.208	0.000	0.000	0.000	0.000
111	A	185	ILE	0	0.029	0.017	24.896	-0.385	-0.385	0.000	0.000	0.000	0.000
112	A	186	ASP	-1	-0.851	-0.915	28.033	9.564	9.564	0.000	0.000	0.000	0.000
113	A	187	ALA	0	-0.044	-0.027	26.861	-0.315	-0.315	0.000	0.000	0.000	0.000
114	A	188	LEU	0	-0.017	-0.005	25.955	-0.258	-0.258	0.000	0.000	0.000	0.000
115	A	189	VAL	0	-0.003	0.002	29.650	-0.278	-0.278	0.000	0.000	0.000	0.000
116	A	190	ASP	-1	-0.985	-0.981	32.275	8.571	8.571	0.000	0.000	0.000	0.000
117	A	191	GLY	0	-0.031	-0.021	32.023	-0.239	-0.239	0.000	0.000	0.000	0.000
118	A	192	GLN	0	-0.089	-0.051	33.033	-0.190	-0.190	0.000	0.000	0.000	0.000
119	A	193	VAL	0	0.061	0.026	29.712	-0.160	-0.160	0.000	0.000	0.000	0.000
120	A	194	VAL	0	0.014	0.018	32.950	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	195	ALA	0	0.014	0.005	35.590	-0.121	-0.121	0.000	0.000	0.000	0.000
122	A	196	LEU	0	-0.015	-0.003	33.261	-0.151	-0.151	0.000	0.000	0.000	0.000
123	A	197	LEU	0	0.041	0.024	30.101	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	198	VAL	0	-0.023	-0.009	34.183	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	199	GLN	0	-0.065	-0.034	37.437	-0.219	-0.219	0.000	0.000	0.000	0.000
126	A	200	ASN	0	0.037	0.019	32.474	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	201	LEU	0	0.035	0.016	34.534	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	202	GLU	-1	-1.005	-0.982	37.007	6.755	6.755	0.000	0.000	0.000	0.000
129	A	203	ARG	1	0.769	0.864	33.443	-8.725	-8.725	0.000	0.000	0.000	0.000
130	A	204	LEU	0	-0.001	0.025	33.921	0.040	0.040	0.000	0.000	0.000	0.000
131	A	205	ASP	-1	-0.898	-0.927	37.323	7.017	7.017	0.000	0.000	0.000	0.000
132	A	206	GLU	-1	-0.777	-0.856	36.845	7.851	7.851	0.000	0.000	0.000	0.000
133	A	207	SER	0	-0.165	-0.111	37.876	0.040	0.040	0.000	0.000	0.000	0.000
134	A	208	VAL	0	-0.012	0.004	33.587	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	209	LYS	1	0.798	0.871	28.412	-9.615	-9.615	0.000	0.000	0.000	0.000
136	A	210	GLU	-1	-0.809	-0.906	28.635	9.396	9.396	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.768	-0.866	30.402	8.553	8.553	0.000	0.000	0.000	0.000
138	A	212	ALA	0	-0.062	-0.026	33.087	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	213	ASP	-1	-0.821	-0.911	28.577	9.608	9.608	0.000	0.000	0.000	0.000
140	A	214	GLY	0	0.041	0.029	29.622	0.187	0.187	0.000	0.000	0.000	0.000
141	A	215	VAL	0	-0.018	-0.011	30.650	0.053	0.053	0.000	0.000	0.000	0.000
142	A	216	HIS	0	-0.073	-0.033	29.783	0.107	0.107	0.000	0.000	0.000	0.000
143	A	217	ASN	0	0.035	-0.004	25.152	-0.228	-0.228	0.000	0.000	0.000	0.000
144	A	218	THR	0	-0.021	-0.020	28.770	0.151	0.151	0.000	0.000	0.000	0.000
145	A	219	LEU	0	-0.081	-0.051	31.107	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	220	ALA	0	0.064	0.046	28.119	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	221	ILE	0	-0.007	0.018	27.218	0.028	0.028	0.000	0.000	0.000	0.000
148	A	222	VAL	0	-0.053	-0.034	29.348	-0.095	-0.095	0.000	0.000	0.000	0.000
149	A	223	GLU	-1	-0.887	-0.921	31.729	8.970	8.970	0.000	0.000	0.000	0.000
150	A	224	ASN	0	0.035	0.023	26.310	-0.260	-0.260	0.000	0.000	0.000	0.000
151	A	225	MET	0	-0.027	-0.019	29.807	0.010	0.010	0.000	0.000	0.000	0.000
152	A	226	ALA	0	-0.048	-0.026	31.564	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	227	GLU	-1	-0.968	-0.991	31.202	9.582	9.582	0.000	0.000	0.000	0.000
154	A	228	PHE	0	-0.008	-0.002	27.445	-0.120	-0.120	0.000	0.000	0.000	0.000
155	A	229	ARG	1	0.791	0.875	30.974	-9.686	-9.686	0.000	0.000	0.000	0.000
156	A	230	PRO	0	0.052	0.028	34.005	-0.214	-0.214	0.000	0.000	0.000	0.000
157	A	231	GLU	-1	-0.940	-0.977	37.003	8.218	8.218	0.000	0.000	0.000	0.000
158	A	232	MET	0	-0.023	-0.003	33.838	-0.254	-0.254	0.000	0.000	0.000	0.000
159	A	233	CYS	0	0.017	0.009	37.525	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	234	THR	0	-0.036	-0.018	39.816	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	235	GLU	-1	-0.868	-0.928	36.512	8.317	8.317	0.000	0.000	0.000	0.000
162	A	236	GLY	0	0.088	0.033	38.294	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	237	ALA	0	-0.062	-0.030	39.057	-0.084	-0.084	0.000	0.000	0.000	0.000
164	A	238	GLN	0	-0.035	-0.037	42.322	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	239	GLN	0	-0.055	-0.022	37.620	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	240	GLY	0	0.005	0.009	41.558	0.027	0.027	0.000	0.000	0.000	0.000
167	A	241	LEU	0	0.057	0.036	37.362	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	242	LEU	0	0.028	0.016	40.761	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	243	GLN	0	-0.029	-0.020	43.748	-0.198	-0.198	0.000	0.000	0.000	0.000
170	A	244	TRP	0	0.041	0.014	39.116	-0.123	-0.123	0.000	0.000	0.000	0.000
171	A	245	LEU	0	0.065	0.032	38.921	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	246	LEU	0	-0.031	-0.012	42.811	-0.137	-0.137	0.000	0.000	0.000	0.000
173	A	247	LYS	1	0.829	0.905	44.905	-6.830	-6.830	0.000	0.000	0.000	0.000
174	A	248	ARG	1	0.769	0.839	39.427	-7.499	-7.499	0.000	0.000	0.000	0.000
175	A	249	LEU	0	-0.018	-0.005	44.037	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	250	LYS	1	0.834	0.901	46.220	-5.898	-5.898	0.000	0.000	0.000	0.000
177	A	251	ALA	0	0.024	0.028	45.792	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	252	LYS	1	0.868	0.937	47.873	-5.820	-5.820	0.000	0.000	0.000	0.000
179	A	253	MET	0	0.039	0.015	42.431	-0.091	-0.091	0.000	0.000	0.000	0.000
180	A	254	PRO	0	-0.066	-0.040	43.810	-0.146	-0.146	0.000	0.000	0.000	0.000
181	A	255	PHE	0	0.015	-0.003	42.089	0.017	0.017	0.000	0.000	0.000	0.000
182	A	256	ASP	-1	-0.785	-0.879	39.520	7.402	7.402	0.000	0.000	0.000	0.000
183	A	257	ALA	0	0.064	0.014	35.813	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	258	ASN	0	0.071	0.043	34.906	0.206	0.206	0.000	0.000	0.000	0.000
185	A	259	LYS	1	0.819	0.933	37.609	-6.577	-6.577	0.000	0.000	0.000	0.000
186	A	260	LEU	0	-0.049	-0.035	38.473	-0.191	-0.191	0.000	0.000	0.000	0.000
187	A	261	TYR	0	0.023	-0.006	31.666	-0.198	-0.198	0.000	0.000	0.000	0.000
188	A	262	CYS	0	-0.036	-0.025	37.662	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	263	SER	0	-0.101	-0.067	39.997	-0.198	-0.198	0.000	0.000	0.000	0.000
190	A	264	GLU	-1	-0.892	-0.944	37.415	7.910	7.910	0.000	0.000	0.000	0.000
191	A	265	VAL	0	0.084	0.051	35.844	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	266	LEU	0	-0.051	-0.029	38.727	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	267	ALA	0	-0.032	-0.026	42.328	-0.110	-0.110	0.000	0.000	0.000	0.000
194	A	268	ILE	0	0.050	0.029	36.397	-0.147	-0.147	0.000	0.000	0.000	0.000
195	A	269	LEU	0	-0.038	-0.006	39.333	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	270	LEU	0	-0.032	-0.027	42.041	-0.186	-0.186	0.000	0.000	0.000	0.000
197	A	271	GLN	0	-0.008	-0.010	41.077	-0.150	-0.150	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.903	-0.968	44.310	6.740	6.740	0.000	0.000	0.000	0.000
199	A	273	ASN	0	0.109	0.072	44.037	0.030	0.030	0.000	0.000	0.000	0.000
200	A	274	ASP	-1	-0.853	-0.934	46.556	6.082	6.082	0.000	0.000	0.000	0.000
201	A	275	GLU	-1	-0.898	-0.947	46.892	6.510	6.510	0.000	0.000	0.000	0.000
202	A	276	ASN	0	0.014	-0.012	43.044	-0.165	-0.165	0.000	0.000	0.000	0.000
203	A	277	ARG	1	0.712	0.858	47.511	-6.482	-6.482	0.000	0.000	0.000	0.000
204	A	278	GLU	-1	-0.736	-0.826	50.387	5.496	5.496	0.000	0.000	0.000	0.000
205	A	279	LEU	0	-0.046	-0.003	46.229	-0.104	-0.104	0.000	0.000	0.000	0.000
206	A	280	LEU	0	0.015	-0.006	47.933	-0.065	-0.065	0.000	0.000	0.000	0.000
207	A	281	GLY	0	-0.022	-0.021	50.354	-0.088	-0.088	0.000	0.000	0.000	0.000
208	A	282	GLU	-1	-0.896	-0.945	53.740	5.364	5.364	0.000	0.000	0.000	0.000
209	A	283	LEU	0	-0.048	-0.017	48.428	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	284	ASP	-1	-0.878	-0.934	52.688	5.381	5.381	0.000	0.000	0.000	0.000
211	A	285	GLY	0	0.041	0.008	51.300	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	286	ILE	0	0.004	0.001	52.217	0.026	0.026	0.000	0.000	0.000	0.000
213	A	287	ASP	-1	-0.823	-0.919	54.547	5.312	5.312	0.000	0.000	0.000	0.000
214	A	288	VAL	0	-0.046	-0.015	49.880	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	289	LEU	0	0.051	0.036	48.277	0.012	0.012	0.000	0.000	0.000	0.000
216	A	290	LEU	0	-0.039	-0.013	51.892	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	291	GLN	0	0.004	0.001	53.076	-0.046	-0.046	0.000	0.000	0.000	0.000
218	A	292	GLN	0	0.008	0.022	48.582	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	293	LEU	0	0.040	0.017	51.025	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	294	SER	0	-0.151	-0.084	53.330	-0.119	-0.119	0.000	0.000	0.000	0.000
221	A	295	VAL	0	0.028	0.008	52.319	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	296	PHE	0	0.102	0.049	49.343	-0.123	-0.123	0.000	0.000	0.000	0.000
223	A	297	LYS	1	0.878	0.964	55.147	-5.182	-5.182	0.000	0.000	0.000	0.000
224	A	298	ARG	1	0.759	0.852	58.417	-4.906	-4.906	0.000	0.000	0.000	0.000
225	A	299	HIS	0	0.004	0.015	55.552	-0.042	-0.042	0.000	0.000	0.000	0.000
226	A	300	ASN	0	0.011	-0.009	53.656	0.041	0.041	0.000	0.000	0.000	0.000
227	A	301	PRO	0	0.030	0.032	48.690	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	302	SER	0	-0.095	-0.051	48.579	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	303	THR	0	0.004	0.003	43.256	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	304	ALA	0	-0.045	-0.024	42.900	-0.105	-0.105	0.000	0.000	0.000	0.000
231	A	305	GLU	-1	-0.730	-0.882	39.485	7.196	7.196	0.000	0.000	0.000	0.000
232	A	306	GLU	-1	-0.834	-0.899	42.232	6.237	6.237	0.000	0.000	0.000	0.000
233	A	307	GLN	0	-0.088	-0.066	45.449	-0.146	-0.146	0.000	0.000	0.000	0.000
234	A	308	GLU	-1	-0.905	-0.944	40.066	7.446	7.446	0.000	0.000	0.000	0.000
235	A	309	MET	0	0.038	0.044	43.456	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	310	MET	0	-0.088	-0.042	44.445	-0.148	-0.148	0.000	0.000	0.000	0.000
237	A	311	GLU	-1	-0.798	-0.888	46.532	6.027	6.027	0.000	0.000	0.000	0.000
238	A	312	ASN	0	0.113	0.056	41.611	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	313	LEU	0	-0.016	0.006	45.331	-0.077	-0.077	0.000	0.000	0.000	0.000
240	A	314	PHE	0	-0.050	-0.058	48.007	-0.180	-0.180	0.000	0.000	0.000	0.000
241	A	315	ASP	-1	-0.754	-0.853	46.655	6.345	6.345	0.000	0.000	0.000	0.000
242	A	316	SER	0	0.045	0.039	46.027	0.018	0.018	0.000	0.000	0.000	0.000
243	A	317	LEU	0	-0.033	-0.016	48.020	-0.103	-0.103	0.000	0.000	0.000	0.000
244	A	318	CYS	0	-0.091	-0.067	51.197	-0.136	-0.136	0.000	0.000	0.000	0.000
245	A	319	SER	0	0.026	0.007	48.143	-0.059	-0.059	0.000	0.000	0.000	0.000
246	A	320	CYS	0	-0.028	-0.004	50.063	-0.047	-0.047	0.000	0.000	0.000	0.000
247	A	321	LEU	0	-0.061	-0.030	52.319	-0.116	-0.116	0.000	0.000	0.000	0.000
248	A	322	MET	0	0.010	0.019	50.101	-0.156	-0.156	0.000	0.000	0.000	0.000
249	A	323	LEU	0	0.014	0.043	53.350	-0.104	-0.104	0.000	0.000	0.000	0.000
250	A	324	SER	0	-0.042	-0.043	55.676	-0.087	-0.087	0.000	0.000	0.000	0.000
251	A	325	SER	0	-0.020	-0.025	57.320	-0.123	-0.123	0.000	0.000	0.000	0.000
252	A	326	ASN	0	0.048	0.005	53.699	-0.118	-0.118	0.000	0.000	0.000	0.000
253	A	327	ARG	1	0.728	0.864	57.928	-5.328	-5.328	0.000	0.000	0.000	0.000
254	A	328	GLU	-1	-0.921	-0.958	60.991	4.833	4.833	0.000	0.000	0.000	0.000
255	A	329	ARG	1	0.798	0.873	56.524	-5.592	-5.592	0.000	0.000	0.000	0.000
256	A	330	PHE	0	0.047	0.011	57.899	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	331	LEU	0	-0.100	-0.053	60.033	-0.060	-0.060	0.000	0.000	0.000	0.000
258	A	332	LYS	1	0.781	0.887	59.066	-5.335	-5.335	0.000	0.000	0.000	0.000
259	A	333	GLY	0	0.044	0.036	60.179	-0.043	-0.043	0.000	0.000	0.000	0.000
260	A	334	GLU	-1	-0.940	-0.973	61.144	4.674	4.674	0.000	0.000	0.000	0.000
261	A	335	GLY	0	0.082	0.041	60.415	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	336	LEU	0	-0.023	-0.014	61.075	0.006	0.006	0.000	0.000	0.000	0.000
263	A	337	GLN	0	-0.068	-0.065	63.707	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	338	LEU	0	-0.009	0.010	57.453	-0.050	-0.050	0.000	0.000	0.000	0.000
265	A	339	MET	0	0.070	0.052	56.302	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	340	ASN	0	0.045	0.016	61.209	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	341	LEU	0	-0.061	-0.025	62.580	-0.058	-0.058	0.000	0.000	0.000	0.000
268	A	342	MET	0	0.035	0.028	56.047	-0.035	-0.035	0.000	0.000	0.000	0.000
269	A	343	LEU	0	-0.003	0.005	61.050	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	344	ARG	1	0.863	0.933	63.137	-4.577	-4.577	0.000	0.000	0.000	0.000
271	A	345	GLU	-1	-0.779	-0.887	62.267	4.783	4.783	0.000	0.000	0.000	0.000
272	A	346	LYS	1	0.769	0.901	61.705	-4.674	-4.674	0.000	0.000	0.000	0.000
273	A	347	LYS	1	0.886	0.955	57.458	-5.023	-5.023	0.000	0.000	0.000	0.000
274	A	348	ILE	0	0.044	0.011	52.010	-0.044	-0.044	0.000	0.000	0.000	0.000
275	A	349	SER	0	0.101	0.021	54.477	0.040	0.040	0.000	0.000	0.000	0.000
276	A	350	ARG	1	0.810	0.934	55.457	-5.121	-5.121	0.000	0.000	0.000	0.000
277	A	351	SER	0	-0.045	-0.043	54.396	-0.080	-0.080	0.000	0.000	0.000	0.000
278	A	352	SER	0	-0.014	-0.016	52.089	-0.072	-0.072	0.000	0.000	0.000	0.000
279	A	353	ALA	0	0.036	0.009	54.767	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	354	LEU	0	-0.096	-0.046	57.742	-0.079	-0.079	0.000	0.000	0.000	0.000
281	A	355	LYS	1	0.838	0.892	50.230	-6.245	-6.245	0.000	0.000	0.000	0.000
282	A	356	VAL	0	0.071	0.036	55.027	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	357	LEU	0	-0.089	-0.051	57.261	-0.078	-0.078	0.000	0.000	0.000	0.000
284	A	358	ASP	-1	-0.822	-0.913	59.095	5.213	5.213	0.000	0.000	0.000	0.000
285	A	359	HIS	0	0.046	0.021	53.297	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	360	ALA	0	0.026	0.035	58.313	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	361	MET	0	-0.086	-0.059	60.611	-0.129	-0.129	0.000	0.000	0.000	0.000
288	A	362	ILE	0	0.035	0.027	59.457	-0.100	-0.100	0.000	0.000	0.000	0.000
289	A	363	GLY	0	0.055	0.041	62.591	0.037	0.037	0.000	0.000	0.000	0.000
290	A	364	PRO	0	-0.036	-0.026	64.287	-0.059	-0.059	0.000	0.000	0.000	0.000
291	A	365	GLU	-1	-0.700	-0.800	60.888	5.088	5.088	0.000	0.000	0.000	0.000
292	A	366	GLY	0	0.094	0.073	63.938	0.032	0.032	0.000	0.000	0.000	0.000
293	A	367	THR	0	-0.056	-0.058	64.945	-0.081	-0.081	0.000	0.000	0.000	0.000
294	A	368	ASP	-1	-0.872	-0.926	68.006	4.505	4.505	0.000	0.000	0.000	0.000
295	A	369	ASN	0	-0.012	-0.015	63.555	-0.071	-0.071	0.000	0.000	0.000	0.000
296	A	370	CYS	0	-0.051	0.001	66.911	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	371	HIS	0	-0.015	-0.030	69.007	-0.118	-0.118	0.000	0.000	0.000	0.000
298	A	372	LYS	1	0.992	1.010	68.179	-4.579	-4.579	0.000	0.000	0.000	0.000
299	A	373	PHE	0	0.047	0.019	66.009	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	374	VAL	0	-0.065	-0.032	69.287	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	375	ASP	-1	-0.799	-0.875	72.940	4.130	4.130	0.000	0.000	0.000	0.000
302	A	376	ILE	0	-0.076	-0.004	67.138	-0.042	-0.042	0.000	0.000	0.000	0.000
303	A	377	LEU	0	-0.049	-0.037	71.140	0.019	0.019	0.000	0.000	0.000	0.000
304	A	378	GLY	0	0.108	0.066	69.499	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	379	LEU	0	-0.001	-0.007	70.084	0.025	0.025	0.000	0.000	0.000	0.000
306	A	380	ARG	1	0.862	0.929	72.581	-4.192	-4.192	0.000	0.000	0.000	0.000
307	A	381	THR	0	-0.071	-0.034	66.470	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	382	ILE	0	0.068	0.028	65.329	0.027	0.027	0.000	0.000	0.000	0.000
309	A	383	PHE	0	0.030	0.008	68.218	0.010	0.010	0.000	0.000	0.000	0.000
310	A	384	PRO	0	-0.061	-0.033	69.254	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	385	LEU	0	0.002	0.010	63.470	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	386	PHE	0	0.031	0.027	67.101	0.017	0.017	0.000	0.000	0.000	0.000
313	A	387	MET	0	-0.018	0.004	68.868	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	388	LYS	1	0.910	0.960	68.443	-4.522	-4.522	0.000	0.000	0.000	0.000
315	A	389	SER	0	0.059	0.031	63.181	0.030	0.030	0.000	0.000	0.000	0.000
316	A	390	PRO	0	-0.064	-0.033	60.786	-0.044	-0.044	0.000	0.000	0.000	0.000
317	A	391	ARG	1	0.943	0.984	60.482	-5.012	-5.012	0.000	0.000	0.000	0.000
318	A	392	LYS	1	0.815	0.884	53.511	-5.777	-5.777	0.000	0.000	0.000	0.000
319	A	393	ILE	0	0.027	-0.009	55.865	-0.076	-0.076	0.000	0.000	0.000	0.000
320	A	394	LYS	1	0.957	0.980	50.858	-5.982	-5.982	0.000	0.000	0.000	0.000
321	A	395	LYS	1	0.983	1.018	49.217	-6.072	-6.072	0.000	0.000	0.000	0.000
322	A	396	VAL	0	0.022	0.018	50.867	0.042	0.042	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.091	0.047	50.280	-0.048	-0.048	0.000	0.000	0.000	0.000
324	A	398	THR	0	0.031	0.021	51.109	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	399	THR	0	-0.058	-0.053	54.004	-0.127	-0.127	0.000	0.000	0.000	0.000
326	A	400	GLU	-1	-0.913	-0.962	56.466	4.947	4.947	0.000	0.000	0.000	0.000
327	A	401	LYS	1	0.847	0.949	55.998	-5.712	-5.712	0.000	0.000	0.000	0.000
328	A	402	GLU	-1	-0.666	-0.800	53.182	5.849	5.849	0.000	0.000	0.000	0.000
329	A	403	HIS	0	-0.051	-0.025	57.461	-0.057	-0.057	0.000	0.000	0.000	0.000
330	A	404	GLU	-1	-0.739	-0.841	60.042	4.817	4.817	0.000	0.000	0.000	0.000
331	A	405	GLU	-1	-0.784	-0.892	57.643	5.436	5.436	0.000	0.000	0.000	0.000
332	A	406	HIS	0	0.034	0.011	55.417	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	407	VAL	0	-0.055	-0.030	60.785	-0.086	-0.086	0.000	0.000	0.000	0.000
334	A	408	CYS	0	-0.072	-0.042	64.361	-0.116	-0.116	0.000	0.000	0.000	0.000
335	A	409	SER	0	0.048	0.011	61.608	-0.081	-0.081	0.000	0.000	0.000	0.000
336	A	410	ILE	0	-0.005	0.014	62.174	-0.074	-0.074	0.000	0.000	0.000	0.000
337	A	411	LEU	0	-0.055	-0.033	65.295	-0.086	-0.086	0.000	0.000	0.000	0.000
338	A	412	ALA	0	0.020	0.005	66.688	-0.086	-0.086	0.000	0.000	0.000	0.000
339	A	413	SER	0	0.027	0.010	64.869	-0.048	-0.048	0.000	0.000	0.000	0.000
340	A	414	LEU	0	-0.023	-0.023	67.430	-0.071	-0.071	0.000	0.000	0.000	0.000
341	A	415	LEU	0	-0.052	-0.030	70.177	-0.078	-0.078	0.000	0.000	0.000	0.000
342	A	416	ARG	1	0.851	0.934	68.024	-4.738	-4.738	0.000	0.000	0.000	0.000
343	A	417	ASN	0	0.029	-0.002	66.992	-0.097	-0.097	0.000	0.000	0.000	0.000
344	A	418	LEU	0	-0.070	-0.019	71.503	-0.060	-0.060	0.000	0.000	0.000	0.000
345	A	419	ARG	1	0.860	0.909	73.875	-4.327	-4.327	0.000	0.000	0.000	0.000
346	A	420	GLY	0	0.058	0.025	77.719	0.003	0.003	0.000	0.000	0.000	0.000
347	A	421	GLN	0	0.031	0.006	80.789	0.021	0.021	0.000	0.000	0.000	0.000
348	A	422	GLN	0	-0.009	-0.019	75.290	-0.053	-0.053	0.000	0.000	0.000	0.000
349	A	423	ARG	1	0.859	0.916	75.652	-4.153	-4.153	0.000	0.000	0.000	0.000
350	A	424	THR	0	-0.026	-0.020	77.910	-0.015	-0.015	0.000	0.000	0.000	0.000
351	A	425	ARG	1	0.757	0.854	76.712	-4.114	-4.114	0.000	0.000	0.000	0.000
352	A	426	LEU	0	0.035	0.024	73.009	0.004	0.004	0.000	0.000	0.000	0.000
353	A	427	LEU	0	0.016	-0.001	76.841	0.003	0.003	0.000	0.000	0.000	0.000
354	A	428	ASN	0	0.020	0.002	79.535	-0.040	-0.040	0.000	0.000	0.000	0.000
355	A	429	LYS	1	0.745	0.886	75.168	-4.171	-4.171	0.000	0.000	0.000	0.000
356	A	430	PHE	0	0.031	0.004	73.585	0.023	0.023	0.000	0.000	0.000	0.000
357	A	431	THR	0	-0.013	0.009	79.421	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	432	GLU	-1	-0.764	-0.858	78.157	4.036	4.036	0.000	0.000	0.000	0.000
359	A	433	ASN	0	-0.071	-0.056	79.686	-0.019	-0.019	0.000	0.000	0.000	0.000
360	A	434	ASP	-1	-0.841	-0.906	82.592	3.745	3.745	0.000	0.000	0.000	0.000
361	A	435	SER	0	0.000	-0.008	81.452	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	436	GLU	-1	-0.774	-0.857	77.646	4.111	4.111	0.000	0.000	0.000	0.000
363	A	437	LYS	1	0.787	0.863	74.923	-4.088	-4.088	0.000	0.000	0.000	0.000
364	A	438	VAL	0	-0.015	-0.008	75.495	0.056	0.056	0.000	0.000	0.000	0.000
365	A	439	ASP	-1	-0.816	-0.902	76.980	4.002	4.002	0.000	0.000	0.000	0.000
366	A	440	ARG	1	0.805	0.878	67.286	-4.576	-4.576	0.000	0.000	0.000	0.000
367	A	441	LEU	0	0.010	0.007	71.507	0.061	0.061	0.000	0.000	0.000	0.000
368	A	442	MET	0	-0.048	-0.021	72.868	0.031	0.031	0.000	0.000	0.000	0.000
369	A	443	GLU	-1	-0.932	-0.952	71.457	4.475	4.475	0.000	0.000	0.000	0.000
370	A	444	LEU	0	-0.012	-0.004	67.225	0.048	0.048	0.000	0.000	0.000	0.000
371	A	445	HIS	0	0.012	0.009	68.941	0.087	0.087	0.000	0.000	0.000	0.000
372	A	446	PHE	0	-0.025	-0.044	70.183	0.020	0.020	0.000	0.000	0.000	0.000
373	A	447	LYS	1	0.796	0.890	65.005	-4.855	-4.855	0.000	0.000	0.000	0.000
374	A	448	TYR	0	0.042	-0.019	62.136	0.066	0.066	0.000	0.000	0.000	0.000
375	A	449	LEU	0	-0.026	0.006	65.825	0.035	0.035	0.000	0.000	0.000	0.000
376	A	450	GLY	0	0.004	0.000	67.802	0.017	0.017	0.000	0.000	0.000	0.000
377	A	451	ALA	0	0.000	-0.002	62.688	0.030	0.030	0.000	0.000	0.000	0.000
378	A	452	MET	0	-0.014	0.018	61.737	0.073	0.073	0.000	0.000	0.000	0.000
379	A	453	GLN	0	0.002	-0.006	64.234	0.011	0.011	0.000	0.000	0.000	0.000
380	A	454	VAL	0	-0.039	-0.019	62.548	0.000	0.000	0.000	0.000	0.000	0.000
381	A	455	ALA	0	0.021	0.017	60.056	0.045	0.045	0.000	0.000	0.000	0.000
382	A	456	ASP	-1	-0.810	-0.895	61.241	5.084	5.084	0.000	0.000	0.000	0.000
383	A	457	LYS	1	0.779	0.875	63.404	-4.891	-4.891	0.000	0.000	0.000	0.000
384	A	458	LYS	1	0.880	0.948	56.166	-5.645	-5.645	0.000	0.000	0.000	0.000
385	A	459	ILE	0	0.019	0.023	57.861	0.040	0.040	0.000	0.000	0.000	0.000
386	A	460	GLU	-1	-0.856	-0.913	60.055	4.910	4.910	0.000	0.000	0.000	0.000
387	A	461	GLY	0	-0.010	-0.006	62.540	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	462	GLU	-1	-0.760	-0.880	55.689	5.773	5.773	0.000	0.000	0.000	0.000
389	A	463	LYS	1	0.833	0.903	58.024	-5.395	-5.395	0.000	0.000	0.000	0.000
390	A	464	HIS	0	-0.018	-0.007	59.648	0.030	0.030	0.000	0.000	0.000	0.000
391	A	465	ASP	-1	-0.836	-0.917	57.906	5.394	5.394	0.000	0.000	0.000	0.000
392	A	466	MET	0	-0.045	0.011	53.265	0.006	0.006	0.000	0.000	0.000	0.000
393	A	467	VAL	0	0.011	0.008	57.160	0.023	0.023	0.000	0.000	0.000	0.000
394	A	468	ARG	1	0.732	0.846	60.072	-5.273	-5.273	0.000	0.000	0.000	0.000
395	A	469	ARG	1	0.791	0.881	53.006	-5.959	-5.959	0.000	0.000	0.000	0.000
396	A	470	GLY	0	-0.028	0.002	55.411	0.087	0.087	0.000	0.000	0.000	0.000
397	A	471	GLU	-1	-0.872	-0.929	52.142	6.234	6.234	0.000	0.000	0.000	0.000
398	A	472	ILE	0	-0.050	-0.038	53.492	-0.117	-0.117	0.000	0.000	0.000	0.000
399	A	473	ILE	0	0.006	0.007	53.387	0.088	0.088	0.000	0.000	0.000	0.000
400	A	474	ASP	-1	-0.808	-0.886	50.107	6.363	6.363	0.000	0.000	0.000	0.000
401	A	475	ASN	0	-0.005	-0.008	50.602	-0.184	-0.184	0.000	0.000	0.000	0.000
402	A	476	ASP	-1	-0.856	-0.917	46.085	6.841	6.841	0.000	0.000	0.000	0.000
403	A	477	THR	0	-0.066	-0.061	49.600	-0.045	-0.045	0.000	0.000	0.000	0.000
404	A	478	GLU	-1	-0.799	-0.900	52.114	5.457	5.457	0.000	0.000	0.000	0.000
405	A	479	GLU	-1	-0.869	-0.924	49.523	6.125	6.125	0.000	0.000	0.000	0.000
406	A	480	GLU	-1	-0.868	-0.919	49.574	6.222	6.222	0.000	0.000	0.000	0.000
407	A	481	PHE	0	-0.036	-0.051	51.609	-0.103	-0.103	0.000	0.000	0.000	0.000
408	A	482	TYR	0	-0.009	0.003	53.976	-0.199	-0.199	0.000	0.000	0.000	0.000
409	A	483	LEU	0	0.061	0.021	49.126	-0.100	-0.100	0.000	0.000	0.000	0.000
410	A	484	ARG	1	0.718	0.833	53.207	-5.954	-5.954	0.000	0.000	0.000	0.000
411	A	485	ARG	1	0.801	0.883	55.523	-5.231	-5.231	0.000	0.000	0.000	0.000
412	A	486	LEU	0	-0.001	-0.006	54.108	-0.110	-0.110	0.000	0.000	0.000	0.000
413	A	487	ASP	-1	-0.868	-0.935	54.217	5.779	5.779	0.000	0.000	0.000	0.000
414	A	488	ALA	0	-0.039	-0.013	56.352	-0.063	-0.063	0.000	0.000	0.000	0.000
415	A	489	GLY	0	-0.020	-0.027	59.353	-0.112	-0.112	0.000	0.000	0.000	0.000
416	A	490	LEU	0	-0.031	-0.007	60.296	-0.107	-0.107	0.000	0.000	0.000	0.000
417	A	491	PHE	0	0.076	0.036	56.131	-0.124	-0.124	0.000	0.000	0.000	0.000
418	A	492	VAL	0	0.036	0.021	61.836	-0.094	-0.094	0.000	0.000	0.000	0.000
419	A	493	LEU	0	-0.009	-0.003	63.799	-0.119	-0.119	0.000	0.000	0.000	0.000
420	A	494	GLN	0	0.037	0.009	63.540	-0.076	-0.076	0.000	0.000	0.000	0.000
421	A	495	HIS	0	0.023	0.015	62.145	-0.112	-0.112	0.000	0.000	0.000	0.000
422	A	496	ILE	0	-0.008	0.000	67.113	-0.097	-0.097	0.000	0.000	0.000	0.000
423	A	497	CYS	0	-0.077	-0.034	69.736	-0.111	-0.111	0.000	0.000	0.000	0.000
424	A	498	TYR	0	-0.041	-0.038	69.526	-0.060	-0.060	0.000	0.000	0.000	0.000
425	A	499	ILE	0	-0.020	-0.008	68.790	-0.083	-0.083	0.000	0.000	0.000	0.000
426	A	500	MET	0	-0.013	-0.003	72.696	-0.106	-0.106	0.000	0.000	0.000	0.000
427	A	501	ALA	0	0.027	0.020	74.990	-0.080	-0.080	0.000	0.000	0.000	0.000
428	A	502	GLU	-1	-0.726	-0.821	73.852	4.223	4.223	0.000	0.000	0.000	0.000
429	A	503	ILE	0	-0.033	-0.025	75.795	-0.063	-0.063	0.000	0.000	0.000	0.000
430	A	504	CYS	0	-0.122	-0.052	78.381	-0.083	-0.083	0.000	0.000	0.000	0.000
431	A	505	ASN	0	-0.038	-0.027	79.208	-0.097	-0.097	0.000	0.000	0.000	0.000
432	A	506	ALA	0	-0.023	0.003	80.568	-0.034	-0.034	0.000	0.000	0.000	0.000
433	A	507	ASN	0	-0.030	-0.027	82.444	-0.064	-0.064	0.000	0.000	0.000	0.000
434	A	508	VAL	0	0.009	0.016	83.861	-0.056	-0.056	0.000	0.000	0.000	0.000
435	A	509	PRO	0	0.005	-0.005	85.548	0.029	0.029	0.000	0.000	0.000	0.000
436	A	510	GLN	0	-0.030	-0.016	84.949	-0.020	-0.020	0.000	0.000	0.000	0.000
437	A	511	ILE	0	0.074	0.033	80.403	0.008	0.008	0.000	0.000	0.000	0.000
438	A	512	ARG	1	0.981	0.989	82.774	-3.668	-3.668	0.000	0.000	0.000	0.000
439	A	513	GLN	0	-0.009	-0.004	84.102	0.021	0.021	0.000	0.000	0.000	0.000
440	A	514	ARG	1	0.837	0.903	81.948	-3.818	-3.818	0.000	0.000	0.000	0.000
441	A	515	VAL	0	0.060	0.019	78.976	0.015	0.015	0.000	0.000	0.000	0.000
442	A	516	HIS	1	0.837	0.901	81.240	-3.897	-3.897	0.000	0.000	0.000	0.000
443	A	517	GLN	0	-0.010	0.002	83.484	-0.011	-0.011	0.000	0.000	0.000	0.000
444	A	518	ILE	0	0.006	0.001	79.051	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	519	LEU	0	-0.023	-0.012	77.355	0.017	0.017	0.000	0.000	0.000	0.000
446	A	520	ASN	0	-0.007	-0.008	80.809	0.037	0.037	0.000	0.000	0.000	0.000
447	A	521	MET	0	-0.051	-0.019	83.598	-0.026	-0.026	0.000	0.000	0.000	0.000
448	A	522	ARG	1	0.929	0.980	74.665	-4.200	-4.200	0.000	0.000	0.000	0.000
449	A	523	GLY	0	0.005	0.015	79.438	0.043	0.043	0.000	0.000	0.000	0.000
450	A	524	SER	0	0.011	0.024	76.661	0.043	0.043	0.000	0.000	0.000	0.000
451	A	525	SER	0	-0.026	-0.023	77.955	-0.032	-0.032	0.000	0.000	0.000	0.000
452	A	526	ILE	0	0.049	0.002	77.809	0.047	0.047	0.000	0.000	0.000	0.000
453	A	527	LYS	1	0.936	0.960	77.741	-3.955	-3.955	0.000	0.000	0.000	0.000
454	A	528	ILE	0	0.050	0.042	72.229	0.022	0.022	0.000	0.000	0.000	0.000
455	A	529	VAL	0	0.062	0.023	72.916	0.050	0.050	0.000	0.000	0.000	0.000
456	A	530	ARG	1	0.812	0.889	73.460	-3.998	-3.998	0.000	0.000	0.000	0.000
457	A	531	HIS	0	-0.069	-0.019	68.012	-0.092	-0.092	0.000	0.000	0.000	0.000
458	A	532	ILE	0	0.071	0.022	67.791	0.027	0.027	0.000	0.000	0.000	0.000
459	A	533	ILE	0	-0.018	-0.012	68.964	0.046	0.046	0.000	0.000	0.000	0.000
460	A	534	LYS	1	0.918	0.963	70.464	-4.313	-4.313	0.000	0.000	0.000	0.000
461	A	535	GLU	-1	-0.774	-0.870	64.381	4.980	4.980	0.000	0.000	0.000	0.000
462	A	536	TYR	0	-0.006	-0.003	64.225	0.078	0.078	0.000	0.000	0.000	0.000
463	A	537	ALA	0	-0.019	-0.016	65.945	0.039	0.039	0.000	0.000	0.000	0.000
464	A	538	GLU	-1	-0.950	-0.985	65.586	4.815	4.815	0.000	0.000	0.000	0.000
465	A	539	ASN	0	-0.045	-0.021	61.684	0.115	0.115	0.000	0.000	0.000	0.000
466	A	540	ILE	0	-0.021	0.004	62.000	0.067	0.067	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.028	-0.028	62.109	0.007	0.007	0.000	0.000	0.000	0.000
468	A	542	ASP	-1	-0.776	-0.878	57.055	5.460	5.460	0.000	0.000	0.000	0.000
469	A	543	GLY	0	0.018	0.012	56.350	0.018	0.018	0.000	0.000	0.000	0.000
470	A	544	ARG	1	0.781	0.862	57.017	-5.291	-5.291	0.000	0.000	0.000	0.000
471	A	545	SER	0	0.036	0.019	60.368	0.015	0.015	0.000	0.000	0.000	0.000
472	A	546	PRO	0	0.069	0.016	61.897	-0.054	-0.054	0.000	0.000	0.000	0.000
473	A	547	GLU	-1	-0.891	-0.929	64.557	4.629	4.629	0.000	0.000	0.000	0.000
474	A	548	PHE	0	-0.014	-0.010	64.379	-0.087	-0.087	0.000	0.000	0.000	0.000
475	A	549	ARG	1	0.835	0.903	60.966	-5.233	-5.233	0.000	0.000	0.000	0.000
476	A	550	GLU	-1	-0.914	-0.962	66.124	4.571	4.571	0.000	0.000	0.000	0.000
477	A	551	ASN	0	-0.089	-0.052	69.453	-0.143	-0.143	0.000	0.000	0.000	0.000
478	A	552	GLU	-1	-0.730	-0.839	67.056	4.584	4.584	0.000	0.000	0.000	0.000
479	A	553	GLN	0	0.033	0.030	66.650	0.012	0.012	0.000	0.000	0.000	0.000
480	A	554	LYS	1	0.940	0.967	70.399	-4.212	-4.212	0.000	0.000	0.000	0.000
481	A	555	ARG	1	0.764	0.870	70.311	-4.554	-4.554	0.000	0.000	0.000	0.000
482	A	556	ILE	0	-0.002	-0.004	68.689	-0.064	-0.064	0.000	0.000	0.000	0.000
483	A	557	LEU	0	0.004	-0.004	72.579	-0.053	-0.053	0.000	0.000	0.000	0.000
484	A	558	GLY	0	0.009	0.008	75.080	-0.059	-0.059	0.000	0.000	0.000	0.000
485	A	559	LEU	0	-0.038	-0.004	74.243	-0.059	-0.059	0.000	0.000	0.000	0.000
486	A	560	LEU	0	-0.022	-0.009	75.231	-0.038	-0.038	0.000	0.000	0.000	0.000
487	A	561	GLU	-1	-0.916	-0.949	78.971	3.870	3.870	0.000	0.000	0.000	0.000
488	A	562	ASN	0	-0.004	-0.001	81.928	-0.024	-0.024	0.000	0.000	0.000	0.000
489	A	563	PHE	0	-0.071	-0.045	78.138	-0.040	-0.040	0.000	0.000	0.000	0.000

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