FMO DATABASE

FMODB ID: R8898

Calculation Name: 4C5Z-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4C5Z

Chain ID: A

ChEMBL ID:
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UniProt ID: G3XP38

Base Structure: X-ray

Registration Date: 2023-09-21

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	436
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7471855.123436
FMO2-HF: Nuclear repulsion	7309171.913739
FMO2-HF: Total energy	-162683.209697
FMO2-MP2: Total energy	-163159.074685

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:45:ASP)

Summations of interaction energy for fragment #1(A:45:ASP)

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.
33.444	35.935	-0.014	-1.277	-1.199	0.004

Interaction energy analysis for fragmet #1(A:45:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.976 / q_NPA : -0.993

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	47	ALA	0	-0.009	0.017	3.871	3.373	5.864	-0.014	-1.277	-1.199	0.004
4	A	48	LYS	1	0.852	0.933	6.486	-30.753	-30.753	0.000	0.000	0.000	0.000
5	A	49	VAL	0	-0.025	-0.018	7.688	-3.443	-3.443	0.000	0.000	0.000	0.000
6	A	50	THR	0	-0.025	0.008	11.249	0.115	0.115	0.000	0.000	0.000	0.000
7	A	51	ILE	0	-0.020	-0.002	14.424	-0.683	-0.683	0.000	0.000	0.000	0.000
8	A	52	ILE	0	-0.005	-0.011	17.923	-0.121	-0.121	0.000	0.000	0.000	0.000
9	A	53	TYR	0	0.005	-0.002	20.959	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	54	ALA	0	0.017	-0.002	24.404	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	55	GLY	0	0.003	0.012	27.437	-0.226	-0.226	0.000	0.000	0.000	0.000
12	A	56	LEU	0	-0.022	-0.021	30.507	-0.422	-0.422	0.000	0.000	0.000	0.000
13	A	57	LEU	0	-0.002	0.009	25.040	0.332	0.332	0.000	0.000	0.000	0.000
14	A	58	ILE	0	0.060	0.029	29.161	-0.226	-0.226	0.000	0.000	0.000	0.000
15	A	59	PRO	0	0.035	0.018	28.053	0.409	0.409	0.000	0.000	0.000	0.000
16	A	60	GLY	0	0.040	0.022	28.319	0.380	0.380	0.000	0.000	0.000	0.000
17	A	61	ASP	-1	-0.841	-0.935	30.603	8.903	8.903	0.000	0.000	0.000	0.000
18	A	62	GLY	0	-0.013	0.009	31.851	0.241	0.241	0.000	0.000	0.000	0.000
19	A	63	GLU	-1	-0.915	-0.972	34.353	8.295	8.295	0.000	0.000	0.000	0.000
20	A	64	PRO	0	-0.045	-0.030	32.615	0.328	0.328	0.000	0.000	0.000	0.000
21	A	65	LEU	0	0.004	0.027	28.584	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	66	ARG	1	0.923	0.940	32.226	-8.847	-8.847	0.000	0.000	0.000	0.000
23	A	67	ASN	0	-0.053	-0.020	30.893	0.089	0.089	0.000	0.000	0.000	0.000
24	A	68	ALA	0	0.013	0.023	28.009	0.054	0.054	0.000	0.000	0.000	0.000
25	A	69	ALA	0	-0.001	-0.010	22.947	0.195	0.195	0.000	0.000	0.000	0.000
26	A	70	LEU	0	0.021	0.024	19.146	-0.223	-0.223	0.000	0.000	0.000	0.000
27	A	71	VAL	0	-0.056	-0.030	15.423	0.268	0.268	0.000	0.000	0.000	0.000
28	A	72	ILE	0	0.037	0.024	13.027	-0.372	-0.372	0.000	0.000	0.000	0.000
29	A	73	SER	0	-0.006	-0.031	10.337	0.467	0.467	0.000	0.000	0.000	0.000
30	A	74	ASP	-1	-0.787	-0.872	7.147	35.552	35.552	0.000	0.000	0.000	0.000
31	A	75	LYS	1	0.888	0.926	9.760	-27.572	-27.572	0.000	0.000	0.000	0.000
32	A	76	ILE	0	-0.033	0.005	13.030	-1.596	-1.596	0.000	0.000	0.000	0.000
33	A	77	ILE	0	0.024	0.019	15.196	0.848	0.848	0.000	0.000	0.000	0.000
34	A	78	ALA	0	0.025	0.003	15.288	-0.270	-0.270	0.000	0.000	0.000	0.000
35	A	79	PHE	0	0.024	0.007	17.435	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	80	VAL	0	0.010	0.000	20.727	0.271	0.271	0.000	0.000	0.000	0.000
37	A	81	GLY	0	0.016	0.020	23.904	-0.275	-0.275	0.000	0.000	0.000	0.000
38	A	82	SER	0	-0.003	-0.031	26.907	0.006	0.006	0.000	0.000	0.000	0.000
39	A	83	GLU	-1	-0.795	-0.875	25.476	12.004	12.004	0.000	0.000	0.000	0.000
40	A	84	ALA	0	-0.020	-0.009	25.849	0.312	0.312	0.000	0.000	0.000	0.000
41	A	85	ASP	-1	-0.860	-0.908	26.798	10.900	10.900	0.000	0.000	0.000	0.000
42	A	86	ILE	0	-0.014	0.013	20.490	0.393	0.393	0.000	0.000	0.000	0.000
43	A	87	PRO	0	-0.023	-0.012	19.455	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	88	LYS	1	0.936	0.956	19.103	-11.725	-11.725	0.000	0.000	0.000	0.000
45	A	89	LYS	1	0.883	0.962	15.069	-17.309	-17.309	0.000	0.000	0.000	0.000
46	A	90	TYR	0	0.104	0.018	14.286	0.792	0.792	0.000	0.000	0.000	0.000
47	A	91	LEU	0	-0.015	-0.012	15.025	0.582	0.582	0.000	0.000	0.000	0.000
48	A	92	ARG	1	0.878	0.944	14.467	-16.189	-16.189	0.000	0.000	0.000	0.000
49	A	93	SER	0	0.029	0.012	10.283	-0.302	-0.302	0.000	0.000	0.000	0.000
50	A	94	THR	0	-0.071	-0.038	10.301	1.434	1.434	0.000	0.000	0.000	0.000
51	A	95	GLN	0	0.052	0.017	7.345	-1.878	-1.878	0.000	0.000	0.000	0.000
52	A	96	SER	0	-0.033	-0.011	11.379	-1.226	-1.226	0.000	0.000	0.000	0.000
53	A	97	THR	0	-0.027	-0.008	14.608	-0.194	-0.194	0.000	0.000	0.000	0.000
54	A	98	HIS	0	0.069	0.037	17.161	-1.162	-1.162	0.000	0.000	0.000	0.000
55	A	99	ARG	1	0.803	0.859	21.181	-11.831	-11.831	0.000	0.000	0.000	0.000
56	A	100	VAL	0	-0.022	0.002	24.667	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	101	PRO	0	0.016	0.009	27.282	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	102	VAL	0	0.003	0.002	29.631	-0.186	-0.186	0.000	0.000	0.000	0.000
59	A	103	LEU	0	-0.027	-0.009	22.689	0.370	0.370	0.000	0.000	0.000	0.000
60	A	104	MET	0	0.014	0.010	26.063	-0.516	-0.516	0.000	0.000	0.000	0.000
61	A	105	PRO	0	0.007	0.005	24.575	0.535	0.535	0.000	0.000	0.000	0.000
62	A	106	GLY	0	-0.013	-0.008	24.152	-0.339	-0.339	0.000	0.000	0.000	0.000
63	A	107	LEU	0	-0.021	-0.006	25.347	-0.181	-0.181	0.000	0.000	0.000	0.000
64	A	108	TRP	0	0.012	-0.011	26.354	0.175	0.175	0.000	0.000	0.000	0.000
65	A	109	ASP	-1	-0.777	-0.863	30.230	8.576	8.576	0.000	0.000	0.000	0.000
66	A	110	CYS	0	-0.051	-0.037	32.771	0.240	0.240	0.000	0.000	0.000	0.000
67	A	111	HIS	0	-0.020	-0.030	34.652	-0.165	-0.165	0.000	0.000	0.000	0.000
68	A	112	MET	0	-0.004	0.036	33.098	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	113	HIS	0	0.019	0.001	36.122	0.013	0.013	0.000	0.000	0.000	0.000
70	A	114	PHE	0	-0.006	-0.018	29.677	0.071	0.071	0.000	0.000	0.000	0.000
71	A	115	GLY	0	0.077	0.040	35.402	0.045	0.045	0.000	0.000	0.000	0.000
72	A	116	GLY	0	-0.016	-0.015	37.118	0.051	0.051	0.000	0.000	0.000	0.000
73	A	117	ASP	-1	-0.817	-0.889	37.848	7.744	7.744	0.000	0.000	0.000	0.000
74	A	118	ASP	-1	-0.820	-0.919	41.655	7.626	7.626	0.000	0.000	0.000	0.000
75	A	119	ASP	-1	-0.958	-0.990	44.029	6.733	6.733	0.000	0.000	0.000	0.000
76	A	120	TYR	0	-0.054	-0.013	46.227	-0.157	-0.157	0.000	0.000	0.000	0.000
77	A	121	TYR	0	-0.019	-0.002	48.361	-0.139	-0.139	0.000	0.000	0.000	0.000
78	A	122	ASN	0	0.004	-0.006	48.287	0.012	0.012	0.000	0.000	0.000	0.000
79	A	123	ASP	-1	-0.803	-0.872	49.911	6.291	6.291	0.000	0.000	0.000	0.000
80	A	124	TYR	0	0.023	-0.018	45.725	0.152	0.152	0.000	0.000	0.000	0.000
81	A	125	THR	0	-0.049	-0.046	47.163	0.107	0.107	0.000	0.000	0.000	0.000
82	A	126	SER	0	-0.021	-0.029	44.605	0.007	0.007	0.000	0.000	0.000	0.000
83	A	127	GLY	0	0.014	0.030	43.011	0.138	0.138	0.000	0.000	0.000	0.000
84	A	128	LEU	0	-0.068	-0.027	43.455	0.122	0.122	0.000	0.000	0.000	0.000
85	A	129	ALA	0	-0.023	-0.016	45.986	0.013	0.013	0.000	0.000	0.000	0.000
86	A	130	THR	0	-0.051	-0.021	40.691	0.026	0.026	0.000	0.000	0.000	0.000
87	A	131	HIS	0	0.027	0.020	39.054	0.216	0.216	0.000	0.000	0.000	0.000
88	A	132	PRO	0	0.047	0.001	36.999	0.150	0.150	0.000	0.000	0.000	0.000
89	A	133	ALA	0	-0.016	-0.003	35.574	0.295	0.295	0.000	0.000	0.000	0.000
90	A	134	SER	0	-0.010	-0.005	35.883	0.237	0.237	0.000	0.000	0.000	0.000
91	A	135	SER	0	-0.005	0.000	36.672	0.064	0.064	0.000	0.000	0.000	0.000
92	A	136	GLY	0	-0.010	-0.012	32.766	0.186	0.186	0.000	0.000	0.000	0.000
93	A	137	ALA	0	-0.024	-0.009	32.002	0.318	0.318	0.000	0.000	0.000	0.000
94	A	138	ARG	1	0.801	0.882	33.019	-7.768	-7.768	0.000	0.000	0.000	0.000
95	A	139	LEU	0	-0.013	0.001	31.977	0.159	0.159	0.000	0.000	0.000	0.000
96	A	140	ALA	0	0.026	0.027	28.547	0.308	0.308	0.000	0.000	0.000	0.000
97	A	141	ARG	1	0.814	0.896	28.754	-9.306	-9.306	0.000	0.000	0.000	0.000
98	A	142	GLY	0	0.067	0.026	30.687	0.103	0.103	0.000	0.000	0.000	0.000
99	A	143	CYS	0	-0.051	-0.035	26.889	0.110	0.110	0.000	0.000	0.000	0.000
100	A	144	TRP	0	-0.027	-0.024	24.921	0.137	0.137	0.000	0.000	0.000	0.000
101	A	145	GLU	-1	-0.780	-0.886	27.196	9.997	9.997	0.000	0.000	0.000	0.000
102	A	146	ALA	0	0.006	0.017	28.688	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	147	LEU	0	-0.027	0.000	21.333	0.084	0.084	0.000	0.000	0.000	0.000
104	A	148	GLN	0	0.006	-0.002	24.163	0.038	0.038	0.000	0.000	0.000	0.000
105	A	149	ASN	0	-0.028	-0.021	27.341	-0.304	-0.304	0.000	0.000	0.000	0.000
106	A	150	GLY	0	0.004	0.007	26.265	-0.194	-0.194	0.000	0.000	0.000	0.000
107	A	151	TYR	0	0.015	0.000	26.941	0.134	0.134	0.000	0.000	0.000	0.000
108	A	152	THR	0	-0.037	-0.035	22.594	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	153	SER	0	-0.012	0.002	23.900	0.571	0.571	0.000	0.000	0.000	0.000
110	A	154	TYR	0	0.027	0.000	26.444	-0.347	-0.347	0.000	0.000	0.000	0.000
111	A	155	ARG	1	0.749	0.855	29.394	-8.605	-8.605	0.000	0.000	0.000	0.000
112	A	156	ASP	-1	-0.738	-0.843	31.956	9.053	9.053	0.000	0.000	0.000	0.000
113	A	157	LEU	0	-0.067	-0.040	33.842	0.036	0.036	0.000	0.000	0.000	0.000
114	A	158	ALA	0	0.049	0.016	37.122	-0.250	-0.250	0.000	0.000	0.000	0.000
115	A	159	GLY	0	0.007	0.009	36.419	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	160	TYR	0	0.021	0.008	34.002	0.044	0.044	0.000	0.000	0.000	0.000
117	A	161	GLY	0	0.036	0.018	31.097	0.323	0.323	0.000	0.000	0.000	0.000
118	A	162	CYS	0	-0.051	-0.012	29.369	0.443	0.443	0.000	0.000	0.000	0.000
119	A	163	GLU	-1	-0.813	-0.894	28.772	10.335	10.335	0.000	0.000	0.000	0.000
120	A	164	VAL	0	0.017	-0.001	27.930	0.343	0.343	0.000	0.000	0.000	0.000
121	A	165	ALA	0	0.025	0.008	25.416	0.456	0.456	0.000	0.000	0.000	0.000
122	A	166	LYS	1	0.724	0.844	23.807	-10.451	-10.451	0.000	0.000	0.000	0.000
123	A	167	ALA	0	0.064	0.037	23.006	0.581	0.581	0.000	0.000	0.000	0.000
124	A	168	ILE	0	-0.047	-0.017	21.495	0.378	0.378	0.000	0.000	0.000	0.000
125	A	169	ASN	0	-0.060	-0.032	19.319	1.057	1.057	0.000	0.000	0.000	0.000
126	A	170	ASP	-1	-0.889	-0.916	18.213	15.234	15.234	0.000	0.000	0.000	0.000
127	A	171	GLY	0	-0.002	0.007	18.004	0.816	0.816	0.000	0.000	0.000	0.000
128	A	172	THR	0	-0.106	-0.075	18.972	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	173	ILE	0	-0.061	-0.028	22.268	-0.588	-0.588	0.000	0.000	0.000	0.000
130	A	174	VAL	0	0.009	0.003	20.146	0.600	0.600	0.000	0.000	0.000	0.000
131	A	175	GLY	0	0.018	0.002	22.303	-0.684	-0.684	0.000	0.000	0.000	0.000
132	A	176	PRO	0	0.010	0.021	22.661	0.739	0.739	0.000	0.000	0.000	0.000
133	A	177	ASN	0	-0.047	-0.017	20.746	0.705	0.705	0.000	0.000	0.000	0.000
134	A	178	VAL	0	-0.014	-0.006	23.870	-0.498	-0.498	0.000	0.000	0.000	0.000
135	A	179	TYR	0	-0.002	-0.010	24.151	0.104	0.104	0.000	0.000	0.000	0.000
136	A	180	SER	0	0.001	-0.030	28.887	-0.399	-0.399	0.000	0.000	0.000	0.000
137	A	181	SER	0	-0.001	-0.006	31.666	0.162	0.162	0.000	0.000	0.000	0.000
138	A	182	GLY	0	-0.042	-0.029	34.140	-0.120	-0.120	0.000	0.000	0.000	0.000
139	A	183	ALA	0	-0.014	0.000	35.479	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	184	ALA	0	0.006	0.010	39.294	0.063	0.063	0.000	0.000	0.000	0.000
141	A	185	LEU	0	-0.054	-0.033	41.328	-0.123	-0.123	0.000	0.000	0.000	0.000
142	A	186	SER	0	0.005	-0.027	43.996	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	187	GLN	0	0.034	0.032	47.726	0.039	0.039	0.000	0.000	0.000	0.000
144	A	188	THR	0	0.024	-0.042	51.122	0.042	0.042	0.000	0.000	0.000	0.000
145	A	189	ALA	0	-0.079	-0.040	53.461	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	190	GLY	0	0.007	0.013	51.682	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	191	HIS	0	0.000	-0.048	47.528	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	192	GLY	0	-0.013	0.005	47.315	0.100	0.100	0.000	0.000	0.000	0.000
149	A	193	ASP	-1	-0.809	-0.901	48.040	6.240	6.240	0.000	0.000	0.000	0.000
150	A	194	ILE	0	-0.030	-0.021	47.697	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	195	PHE	0	-0.006	-0.017	51.870	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	196	ALA	0	-0.017	0.009	54.356	-0.119	-0.119	0.000	0.000	0.000	0.000
153	A	197	LEU	0	-0.034	-0.011	51.745	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	198	PRO	0	-0.015	-0.005	55.965	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	199	ALA	0	0.068	0.021	55.225	0.095	0.095	0.000	0.000	0.000	0.000
156	A	200	GLY	0	-0.025	-0.001	54.386	0.100	0.100	0.000	0.000	0.000	0.000
157	A	201	GLU	-1	-0.837	-0.929	53.061	5.861	5.861	0.000	0.000	0.000	0.000
158	A	202	VAL	0	0.018	0.036	49.848	0.184	0.184	0.000	0.000	0.000	0.000
159	A	203	LEU	0	0.023	-0.002	49.474	0.172	0.172	0.000	0.000	0.000	0.000
160	A	204	GLY	0	-0.025	-0.003	49.805	0.109	0.109	0.000	0.000	0.000	0.000
161	A	205	SER	0	-0.041	-0.030	46.771	0.159	0.159	0.000	0.000	0.000	0.000
162	A	206	TYR	0	-0.047	-0.032	43.237	0.158	0.158	0.000	0.000	0.000	0.000
163	A	207	GLY	0	0.043	0.035	45.950	0.068	0.068	0.000	0.000	0.000	0.000
164	A	208	VAL	0	-0.025	-0.011	44.681	0.156	0.156	0.000	0.000	0.000	0.000
165	A	209	MET	0	0.029	0.035	47.049	0.066	0.066	0.000	0.000	0.000	0.000
166	A	210	ASN	0	-0.036	-0.026	48.745	0.093	0.093	0.000	0.000	0.000	0.000
167	A	211	PRO	0	0.037	0.028	45.714	0.058	0.058	0.000	0.000	0.000	0.000
168	A	212	ARG	1	0.791	0.887	44.458	-7.220	-7.220	0.000	0.000	0.000	0.000
169	A	213	PRO	0	0.016	-0.006	43.636	0.196	0.196	0.000	0.000	0.000	0.000
170	A	214	GLY	0	0.022	0.023	42.556	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	215	TYR	0	-0.006	-0.015	36.301	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	216	TRP	0	0.044	0.032	40.241	0.169	0.169	0.000	0.000	0.000	0.000
173	A	217	GLY	0	0.018	0.006	40.601	0.171	0.171	0.000	0.000	0.000	0.000
174	A	218	ALA	0	-0.055	-0.031	36.526	0.155	0.155	0.000	0.000	0.000	0.000
175	A	219	GLY	0	0.071	0.044	37.979	0.104	0.104	0.000	0.000	0.000	0.000
176	A	220	PRO	0	0.005	0.003	39.091	0.124	0.124	0.000	0.000	0.000	0.000
177	A	221	LEU	0	-0.003	0.023	40.113	0.013	0.013	0.000	0.000	0.000	0.000
178	A	222	CYS	0	-0.100	-0.049	42.319	0.077	0.077	0.000	0.000	0.000	0.000
179	A	223	ILE	0	0.040	0.025	44.285	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	224	ALA	0	-0.035	-0.031	47.211	0.032	0.032	0.000	0.000	0.000	0.000
181	A	225	ASP	-1	-0.775	-0.850	49.111	6.157	6.157	0.000	0.000	0.000	0.000
182	A	226	GLY	0	0.040	0.013	52.355	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	227	VAL	0	-0.020	-0.025	49.844	0.142	0.142	0.000	0.000	0.000	0.000
184	A	228	GLU	-1	-0.896	-0.964	48.774	6.621	6.621	0.000	0.000	0.000	0.000
185	A	229	GLU	-1	-0.864	-0.903	48.228	6.664	6.664	0.000	0.000	0.000	0.000
186	A	230	VAL	0	0.042	0.009	46.374	0.217	0.217	0.000	0.000	0.000	0.000
187	A	231	ARG	1	0.809	0.888	44.335	-6.742	-6.742	0.000	0.000	0.000	0.000
188	A	232	ARG	1	0.755	0.854	42.875	-6.631	-6.631	0.000	0.000	0.000	0.000
189	A	233	ALA	0	0.064	0.032	42.091	0.212	0.212	0.000	0.000	0.000	0.000
190	A	234	VAL	0	0.031	0.016	38.953	0.222	0.222	0.000	0.000	0.000	0.000
191	A	235	ARG	1	0.823	0.882	38.251	-7.396	-7.396	0.000	0.000	0.000	0.000
192	A	236	LEU	0	-0.025	-0.011	37.299	0.299	0.299	0.000	0.000	0.000	0.000
193	A	237	GLN	0	0.065	0.051	36.221	0.367	0.367	0.000	0.000	0.000	0.000
194	A	238	ILE	0	-0.012	-0.009	32.874	0.348	0.348	0.000	0.000	0.000	0.000
195	A	239	ARG	1	0.898	0.953	32.406	-8.557	-8.557	0.000	0.000	0.000	0.000
196	A	240	ARG	1	0.770	0.882	32.501	-8.818	-8.818	0.000	0.000	0.000	0.000
197	A	241	GLY	0	0.004	0.005	29.081	0.378	0.378	0.000	0.000	0.000	0.000
198	A	242	ALA	0	-0.009	0.018	29.280	0.269	0.269	0.000	0.000	0.000	0.000
199	A	243	LYS	1	0.854	0.919	24.405	-12.557	-12.557	0.000	0.000	0.000	0.000
200	A	244	VAL	0	-0.010	0.004	30.732	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	245	ILE	0	-0.004	-0.004	34.263	0.008	0.008	0.000	0.000	0.000	0.000
202	A	246	LYS	1	0.873	0.949	37.827	-7.931	-7.931	0.000	0.000	0.000	0.000
203	A	247	VAL	0	-0.021	-0.009	40.191	-0.071	-0.071	0.000	0.000	0.000	0.000
204	A	248	MET	0	0.003	0.027	43.995	0.032	0.032	0.000	0.000	0.000	0.000
205	A	249	ALA	0	0.018	0.007	47.055	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	250	SER	0	-0.030	-0.037	49.305	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	251	GLY	0	0.032	0.035	51.214	0.078	0.078	0.000	0.000	0.000	0.000
208	A	252	GLY	0	-0.053	-0.046	51.378	0.110	0.110	0.000	0.000	0.000	0.000
209	A	253	VAL	0	-0.051	-0.021	52.328	0.019	0.019	0.000	0.000	0.000	0.000
210	A	254	MET	0	0.035	0.031	48.833	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	255	SER	0	0.007	0.007	54.489	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	256	ARG	1	0.902	0.928	58.312	-4.970	-4.970	0.000	0.000	0.000	0.000
213	A	257	ASP	-1	-0.928	-0.958	60.489	5.137	5.137	0.000	0.000	0.000	0.000
214	A	258	ASP	-1	-0.792	-0.881	54.684	5.975	5.975	0.000	0.000	0.000	0.000
215	A	259	ASN	0	-0.008	-0.005	57.466	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	260	PRO	0	0.019	0.019	53.910	0.032	0.032	0.000	0.000	0.000	0.000
217	A	261	ASN	0	-0.043	-0.042	54.661	0.097	0.097	0.000	0.000	0.000	0.000
218	A	262	PHE	0	-0.032	-0.012	57.093	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	263	ALA	0	0.036	0.008	53.719	0.102	0.102	0.000	0.000	0.000	0.000
220	A	264	GLN	0	0.004	0.018	51.378	0.026	0.026	0.000	0.000	0.000	0.000
221	A	265	PHE	0	-0.012	0.000	47.130	0.135	0.135	0.000	0.000	0.000	0.000
222	A	266	SER	0	-0.014	-0.026	52.236	-0.071	-0.071	0.000	0.000	0.000	0.000
223	A	267	PRO	0	0.008	-0.020	51.850	0.143	0.143	0.000	0.000	0.000	0.000
224	A	268	GLU	-1	-0.901	-0.952	51.082	5.982	5.982	0.000	0.000	0.000	0.000
225	A	269	GLU	-1	-0.783	-0.861	49.608	6.353	6.353	0.000	0.000	0.000	0.000
226	A	270	LEU	0	0.021	0.017	47.277	0.200	0.200	0.000	0.000	0.000	0.000
227	A	271	LYS	1	0.902	0.937	46.177	-6.418	-6.418	0.000	0.000	0.000	0.000
228	A	272	VAL	0	-0.040	-0.015	45.963	0.168	0.168	0.000	0.000	0.000	0.000
229	A	273	ILE	0	0.019	0.001	42.311	0.208	0.208	0.000	0.000	0.000	0.000
230	A	274	VAL	0	0.009	0.001	41.842	0.272	0.272	0.000	0.000	0.000	0.000
231	A	275	GLU	-1	-0.833	-0.900	41.266	7.084	7.084	0.000	0.000	0.000	0.000
232	A	276	GLU	-1	-0.786	-0.833	40.808	7.899	7.899	0.000	0.000	0.000	0.000
233	A	277	ALA	0	0.029	0.017	37.565	0.248	0.248	0.000	0.000	0.000	0.000
234	A	278	ALA	0	0.022	0.017	36.537	0.295	0.295	0.000	0.000	0.000	0.000
235	A	279	ARG	1	0.795	0.877	36.700	-7.882	-7.882	0.000	0.000	0.000	0.000
236	A	280	GLN	0	-0.024	-0.003	34.008	-0.052	-0.052	0.000	0.000	0.000	0.000
237	A	281	ASN	0	-0.003	-0.001	29.842	0.145	0.145	0.000	0.000	0.000	0.000
238	A	282	ARG	1	0.818	0.903	29.493	-10.070	-10.070	0.000	0.000	0.000	0.000
239	A	283	ILE	0	-0.002	0.006	34.311	-0.238	-0.238	0.000	0.000	0.000	0.000
240	A	284	VAL	0	0.013	0.004	36.953	0.112	0.112	0.000	0.000	0.000	0.000
241	A	285	SER	0	0.001	-0.026	38.129	0.054	0.054	0.000	0.000	0.000	0.000
242	A	286	ALA	0	0.009	0.000	40.245	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	287	HIS	0	-0.018	0.001	43.789	0.163	0.163	0.000	0.000	0.000	0.000
244	A	288	VAL	0	-0.013	-0.015	45.508	-0.134	-0.134	0.000	0.000	0.000	0.000
245	A	289	HIS	0	0.082	0.057	48.273	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	290	GLY	0	0.032	0.012	51.238	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	291	LYS	1	0.804	0.872	53.260	-5.649	-5.649	0.000	0.000	0.000	0.000
248	A	292	ALA	0	-0.002	0.002	54.168	0.047	0.047	0.000	0.000	0.000	0.000
249	A	293	GLY	0	0.065	0.026	52.109	0.035	0.035	0.000	0.000	0.000	0.000
250	A	294	ILE	0	-0.018	0.001	49.166	0.120	0.120	0.000	0.000	0.000	0.000
251	A	295	MET	0	-0.002	-0.001	49.661	0.155	0.155	0.000	0.000	0.000	0.000
252	A	296	ALA	0	-0.019	0.001	51.601	0.035	0.035	0.000	0.000	0.000	0.000
253	A	297	ALA	0	0.048	0.012	46.324	0.080	0.080	0.000	0.000	0.000	0.000
254	A	298	ILE	0	0.007	0.000	46.765	0.138	0.138	0.000	0.000	0.000	0.000
255	A	299	LYS	1	0.877	0.943	47.720	-5.966	-5.966	0.000	0.000	0.000	0.000
256	A	300	ALA	0	-0.024	-0.010	47.278	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	301	GLY	0	0.002	0.006	44.631	0.085	0.085	0.000	0.000	0.000	0.000
258	A	302	CYS	0	-0.071	-0.024	42.267	0.218	0.218	0.000	0.000	0.000	0.000
259	A	303	LYS	1	0.814	0.906	38.474	-8.026	-8.026	0.000	0.000	0.000	0.000
260	A	304	SER	0	-0.022	-0.009	38.002	0.208	0.208	0.000	0.000	0.000	0.000
261	A	305	LEU	0	-0.005	0.004	40.142	-0.126	-0.126	0.000	0.000	0.000	0.000
262	A	306	GLU	-1	-0.701	-0.815	39.985	8.114	8.114	0.000	0.000	0.000	0.000
263	A	307	HIS	0	-0.002	0.009	43.204	-0.228	-0.228	0.000	0.000	0.000	0.000
264	A	308	VAL	0	-0.017	-0.022	45.183	-0.069	-0.069	0.000	0.000	0.000	0.000
265	A	309	SER	0	-0.022	-0.038	48.060	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	310	TYR	0	-0.024	-0.007	51.086	-0.113	-0.113	0.000	0.000	0.000	0.000
267	A	311	ALA	0	-0.008	0.001	49.749	-0.062	-0.062	0.000	0.000	0.000	0.000
268	A	312	ASP	-1	-0.780	-0.895	51.877	5.727	5.727	0.000	0.000	0.000	0.000
269	A	313	GLU	-1	-0.906	-0.966	52.883	5.722	5.722	0.000	0.000	0.000	0.000
270	A	314	GLU	-1	-0.861	-0.913	53.150	5.793	5.793	0.000	0.000	0.000	0.000
271	A	315	VAL	0	-0.024	-0.010	49.288	0.107	0.107	0.000	0.000	0.000	0.000
272	A	316	TRP	0	0.007	0.010	48.620	0.108	0.108	0.000	0.000	0.000	0.000
273	A	317	GLU	-1	-0.788	-0.882	48.173	6.557	6.557	0.000	0.000	0.000	0.000
274	A	318	LEU	0	-0.033	-0.013	48.745	0.135	0.135	0.000	0.000	0.000	0.000
275	A	319	MET	0	-0.051	-0.017	43.959	0.074	0.074	0.000	0.000	0.000	0.000
276	A	320	LYS	1	0.784	0.891	44.130	-6.425	-6.425	0.000	0.000	0.000	0.000
277	A	321	GLU	-1	-0.850	-0.899	44.290	6.724	6.724	0.000	0.000	0.000	0.000
278	A	322	LYS	1	0.812	0.886	44.751	-6.513	-6.513	0.000	0.000	0.000	0.000
279	A	323	GLY	0	0.007	0.007	40.797	0.182	0.182	0.000	0.000	0.000	0.000
280	A	324	ILE	0	-0.106	-0.058	40.238	0.198	0.198	0.000	0.000	0.000	0.000
281	A	325	LEU	0	-0.012	0.002	35.971	-0.076	-0.076	0.000	0.000	0.000	0.000
282	A	326	TYR	0	0.034	0.004	39.998	-0.139	-0.139	0.000	0.000	0.000	0.000
283	A	327	VAL	0	0.022	-0.001	38.111	0.146	0.146	0.000	0.000	0.000	0.000
284	A	328	ALA	0	0.041	0.019	40.808	-0.113	-0.113	0.000	0.000	0.000	0.000
285	A	329	THR	0	-0.022	0.004	41.737	-0.097	-0.097	0.000	0.000	0.000	0.000
286	A	330	ARG	1	0.769	0.853	42.922	-6.573	-6.573	0.000	0.000	0.000	0.000
287	A	331	SER	0	-0.009	-0.042	42.255	-0.142	-0.142	0.000	0.000	0.000	0.000
288	A	332	VAL	0	0.010	0.018	43.951	-0.105	-0.105	0.000	0.000	0.000	0.000
289	A	333	ILE	0	-0.023	-0.007	46.319	-0.148	-0.148	0.000	0.000	0.000	0.000
290	A	334	GLU	-1	-0.758	-0.852	47.335	6.226	6.226	0.000	0.000	0.000	0.000
291	A	335	ILE	0	0.005	0.013	44.391	-0.094	-0.094	0.000	0.000	0.000	0.000
292	A	336	PHE	0	0.029	0.010	48.913	-0.121	-0.121	0.000	0.000	0.000	0.000
293	A	337	LEU	0	-0.066	-0.037	52.037	-0.171	-0.171	0.000	0.000	0.000	0.000
294	A	338	ALA	0	-0.024	-0.003	50.995	-0.127	-0.127	0.000	0.000	0.000	0.000
295	A	339	SER	0	0.013	-0.009	53.048	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	340	ASN	0	-0.086	-0.048	55.201	-0.135	-0.135	0.000	0.000	0.000	0.000
297	A	341	GLY	0	0.005	0.005	58.005	-0.104	-0.104	0.000	0.000	0.000	0.000
298	A	342	GLU	-1	-0.911	-0.940	55.880	5.616	5.616	0.000	0.000	0.000	0.000
299	A	343	GLY	0	-0.008	-0.008	59.474	0.053	0.053	0.000	0.000	0.000	0.000
300	A	344	LEU	0	-0.003	0.013	57.787	0.001	0.001	0.000	0.000	0.000	0.000
301	A	345	VAL	0	-0.019	-0.004	62.164	-0.093	-0.093	0.000	0.000	0.000	0.000
302	A	346	LYS	1	0.920	0.945	64.132	-4.566	-4.566	0.000	0.000	0.000	0.000
303	A	347	GLU	-1	-0.804	-0.896	64.687	4.774	4.774	0.000	0.000	0.000	0.000
304	A	348	SER	0	-0.069	-0.042	61.042	0.051	0.051	0.000	0.000	0.000	0.000
305	A	349	TRP	0	0.073	0.054	56.504	0.095	0.095	0.000	0.000	0.000	0.000
306	A	350	ALA	0	0.060	0.019	60.109	0.068	0.068	0.000	0.000	0.000	0.000
307	A	351	LYS	1	0.817	0.903	59.616	-5.089	-5.089	0.000	0.000	0.000	0.000
308	A	352	LEU	0	0.054	0.039	54.528	0.048	0.048	0.000	0.000	0.000	0.000
309	A	353	GLN	0	0.026	0.010	56.170	0.030	0.030	0.000	0.000	0.000	0.000
310	A	354	ALA	0	0.012	0.010	57.629	0.050	0.050	0.000	0.000	0.000	0.000
311	A	355	LEU	0	-0.016	0.013	52.724	0.030	0.030	0.000	0.000	0.000	0.000
312	A	356	ALA	0	0.043	0.023	53.098	0.111	0.111	0.000	0.000	0.000	0.000
313	A	357	ASP	-1	-0.889	-0.942	53.490	5.696	5.696	0.000	0.000	0.000	0.000
314	A	358	SER	0	-0.131	-0.078	55.549	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	359	HIS	0	0.044	0.024	46.750	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	360	LEU	0	-0.032	-0.004	50.518	0.116	0.116	0.000	0.000	0.000	0.000
317	A	361	LYS	1	0.941	0.965	51.454	-5.419	-5.419	0.000	0.000	0.000	0.000
318	A	362	ALA	0	0.007	0.022	50.582	0.025	0.025	0.000	0.000	0.000	0.000
319	A	363	TYR	0	0.035	0.008	42.715	0.129	0.129	0.000	0.000	0.000	0.000
320	A	364	GLN	0	-0.037	-0.035	47.752	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	365	GLY	0	-0.033	-0.015	49.934	0.005	0.005	0.000	0.000	0.000	0.000
322	A	366	ALA	0	0.008	0.004	46.309	0.028	0.028	0.000	0.000	0.000	0.000
323	A	367	ILE	0	-0.004	0.008	44.371	0.099	0.099	0.000	0.000	0.000	0.000
324	A	368	LYS	1	0.921	0.966	46.444	-5.985	-5.985	0.000	0.000	0.000	0.000
325	A	369	ALA	0	-0.014	0.000	49.138	-0.043	-0.043	0.000	0.000	0.000	0.000
326	A	370	GLY	0	0.018	0.014	45.031	0.016	0.016	0.000	0.000	0.000	0.000
327	A	371	VAL	0	-0.058	-0.026	43.610	0.115	0.115	0.000	0.000	0.000	0.000
328	A	372	THR	0	-0.009	-0.007	38.009	0.070	0.070	0.000	0.000	0.000	0.000
329	A	373	ILE	0	0.023	0.021	39.969	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	374	ALA	0	-0.010	-0.008	35.355	0.244	0.244	0.000	0.000	0.000	0.000
331	A	375	LEU	0	-0.016	-0.005	36.195	-0.265	-0.265	0.000	0.000	0.000	0.000
332	A	376	GLY	0	0.039	-0.008	35.980	0.307	0.307	0.000	0.000	0.000	0.000
333	A	377	THR	0	-0.042	-0.032	37.289	-0.239	-0.239	0.000	0.000	0.000	0.000
334	A	378	ASP	-1	-0.909	-0.941	39.031	7.443	7.443	0.000	0.000	0.000	0.000
335	A	379	THR	0	0.003	-0.011	37.957	-0.111	-0.111	0.000	0.000	0.000	0.000
336	A	380	ALA	0	0.088	0.046	36.927	0.199	0.199	0.000	0.000	0.000	0.000
337	A	381	PRO	0	-0.043	-0.041	31.455	0.039	0.039	0.000	0.000	0.000	0.000
338	A	382	GLY	0	-0.001	0.005	32.868	-0.076	-0.076	0.000	0.000	0.000	0.000
339	A	383	GLY	0	0.004	0.026	33.726	-0.173	-0.173	0.000	0.000	0.000	0.000
340	A	384	PRO	0	0.015	0.012	35.867	0.223	0.223	0.000	0.000	0.000	0.000
341	A	385	THR	0	-0.006	-0.022	33.134	-0.140	-0.140	0.000	0.000	0.000	0.000
342	A	386	ALA	0	0.012	0.007	35.049	-0.041	-0.041	0.000	0.000	0.000	0.000
343	A	387	LEU	0	0.000	0.000	36.481	-0.107	-0.107	0.000	0.000	0.000	0.000
344	A	388	GLU	-1	-0.758	-0.862	38.645	7.373	7.373	0.000	0.000	0.000	0.000
345	A	389	LEU	0	-0.030	-0.013	34.467	-0.104	-0.104	0.000	0.000	0.000	0.000
346	A	390	GLN	0	0.012	0.009	39.122	0.002	0.002	0.000	0.000	0.000	0.000
347	A	391	PHE	0	0.002	-0.006	42.233	-0.185	-0.185	0.000	0.000	0.000	0.000
348	A	392	ALA	0	0.033	0.011	40.992	-0.164	-0.164	0.000	0.000	0.000	0.000
349	A	393	VAL	0	-0.018	0.005	41.834	-0.114	-0.114	0.000	0.000	0.000	0.000
350	A	394	GLU	-1	-0.864	-0.933	44.531	6.744	6.744	0.000	0.000	0.000	0.000
351	A	395	ARG	1	0.758	0.857	46.852	-6.476	-6.476	0.000	0.000	0.000	0.000
352	A	396	GLY	0	0.022	0.002	45.997	-0.135	-0.135	0.000	0.000	0.000	0.000
353	A	397	GLY	0	-0.019	-0.009	46.962	-0.099	-0.099	0.000	0.000	0.000	0.000
354	A	398	MET	0	-0.055	-0.008	40.943	0.061	0.061	0.000	0.000	0.000	0.000
355	A	399	THR	0	0.003	-0.041	41.578	0.023	0.023	0.000	0.000	0.000	0.000
356	A	400	PRO	0	0.029	-0.003	39.433	0.134	0.134	0.000	0.000	0.000	0.000
357	A	401	LEU	0	0.026	0.019	35.017	0.234	0.234	0.000	0.000	0.000	0.000
358	A	402	GLU	-1	-0.830	-0.878	36.527	7.732	7.732	0.000	0.000	0.000	0.000
359	A	403	ALA	0	0.015	0.007	37.945	0.118	0.118	0.000	0.000	0.000	0.000
360	A	404	ILE	0	0.028	0.001	32.228	0.186	0.186	0.000	0.000	0.000	0.000
361	A	405	LYS	1	0.806	0.921	33.323	-8.661	-8.661	0.000	0.000	0.000	0.000
362	A	406	ALA	0	-0.029	-0.009	33.890	0.215	0.215	0.000	0.000	0.000	0.000
363	A	407	ALA	0	0.027	0.017	33.153	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	408	THR	0	-0.043	-0.045	29.021	0.355	0.355	0.000	0.000	0.000	0.000
365	A	409	ALA	0	-0.004	0.001	29.788	0.200	0.200	0.000	0.000	0.000	0.000
366	A	410	ASN	0	-0.006	-0.018	30.948	0.196	0.196	0.000	0.000	0.000	0.000
367	A	411	ALA	0	0.046	0.027	30.769	-0.090	-0.090	0.000	0.000	0.000	0.000
368	A	412	PRO	0	0.022	0.025	27.772	-0.133	-0.133	0.000	0.000	0.000	0.000
369	A	413	LEU	0	0.023	0.008	29.963	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	414	SER	0	-0.010	-0.010	32.429	-0.155	-0.155	0.000	0.000	0.000	0.000
371	A	415	VAL	0	-0.016	-0.009	28.801	-0.154	-0.154	0.000	0.000	0.000	0.000
372	A	416	GLY	0	0.021	0.011	31.930	0.051	0.051	0.000	0.000	0.000	0.000
373	A	417	PRO	0	-0.023	-0.025	30.568	0.320	0.320	0.000	0.000	0.000	0.000
374	A	418	GLN	0	-0.057	-0.022	27.987	0.698	0.698	0.000	0.000	0.000	0.000
375	A	419	ALA	0	0.018	0.019	26.602	0.482	0.482	0.000	0.000	0.000	0.000
376	A	420	PRO	0	-0.018	0.017	21.730	-0.038	-0.038	0.000	0.000	0.000	0.000
377	A	421	LEU	0	-0.012	-0.010	22.213	-0.516	-0.516	0.000	0.000	0.000	0.000
378	A	422	THR	0	0.001	-0.019	22.252	0.494	0.494	0.000	0.000	0.000	0.000
379	A	423	GLY	0	0.032	0.019	23.974	-0.502	-0.502	0.000	0.000	0.000	0.000
380	A	424	GLN	0	-0.010	-0.016	25.016	-0.425	-0.425	0.000	0.000	0.000	0.000
381	A	425	LEU	0	-0.043	-0.001	22.782	0.628	0.628	0.000	0.000	0.000	0.000
382	A	426	ARG	1	0.903	0.947	23.347	-11.622	-11.622	0.000	0.000	0.000	0.000
383	A	427	GLU	-1	-0.941	-0.973	19.839	15.446	15.446	0.000	0.000	0.000	0.000
384	A	428	GLY	0	-0.024	-0.015	19.048	-0.550	-0.550	0.000	0.000	0.000	0.000
385	A	429	TYR	0	-0.025	-0.011	19.832	0.001	0.001	0.000	0.000	0.000	0.000
386	A	430	GLU	-1	-0.834	-0.921	17.979	16.194	16.194	0.000	0.000	0.000	0.000
387	A	431	ALA	0	-0.046	-0.018	15.752	-0.702	-0.702	0.000	0.000	0.000	0.000
388	A	432	ASP	-1	-0.766	-0.869	17.899	15.298	15.298	0.000	0.000	0.000	0.000
389	A	433	VAL	0	-0.058	-0.020	19.841	-0.627	-0.627	0.000	0.000	0.000	0.000
390	A	434	ILE	0	0.012	0.008	21.973	0.347	0.347	0.000	0.000	0.000	0.000
391	A	435	ALA	0	-0.014	-0.010	24.406	-0.109	-0.109	0.000	0.000	0.000	0.000
392	A	436	LEU	0	-0.026	-0.013	26.159	0.003	0.003	0.000	0.000	0.000	0.000
393	A	437	GLU	-1	-0.916	-0.964	29.810	9.517	9.517	0.000	0.000	0.000	0.000
394	A	438	GLU	-1	-0.868	-0.928	32.095	8.322	8.322	0.000	0.000	0.000	0.000
395	A	439	ASN	0	-0.004	-0.043	34.146	0.415	0.415	0.000	0.000	0.000	0.000
396	A	440	PRO	0	0.025	0.025	33.311	-0.249	-0.249	0.000	0.000	0.000	0.000
397	A	441	LEU	0	-0.044	-0.044	35.638	-0.155	-0.155	0.000	0.000	0.000	0.000
398	A	442	GLU	-1	-0.943	-0.947	38.594	7.769	7.769	0.000	0.000	0.000	0.000
399	A	443	ASP	-1	-0.800	-0.905	39.966	7.173	7.173	0.000	0.000	0.000	0.000
400	A	444	ILE	0	0.002	0.013	37.442	0.224	0.224	0.000	0.000	0.000	0.000
401	A	445	LYS	1	0.813	0.894	38.230	-6.985	-6.985	0.000	0.000	0.000	0.000
402	A	446	VAL	0	-0.032	0.001	34.450	0.093	0.093	0.000	0.000	0.000	0.000
403	A	447	PHE	0	0.001	-0.022	31.319	0.218	0.218	0.000	0.000	0.000	0.000
404	A	448	GLN	0	-0.052	-0.037	34.821	0.167	0.167	0.000	0.000	0.000	0.000
405	A	449	GLU	-1	-0.849	-0.910	35.631	8.586	8.586	0.000	0.000	0.000	0.000
406	A	450	PRO	0	0.052	0.019	31.965	0.255	0.255	0.000	0.000	0.000	0.000
407	A	451	LYS	1	0.772	0.880	30.965	-8.419	-8.419	0.000	0.000	0.000	0.000
408	A	452	ALA	0	0.017	0.017	31.076	0.279	0.279	0.000	0.000	0.000	0.000
409	A	453	VAL	0	0.001	0.008	26.788	0.225	0.225	0.000	0.000	0.000	0.000
410	A	454	THR	0	0.039	0.031	26.821	0.521	0.521	0.000	0.000	0.000	0.000
411	A	455	HIS	1	0.788	0.872	20.861	-13.053	-13.053	0.000	0.000	0.000	0.000
412	A	456	VAL	0	0.033	0.019	21.653	-0.372	-0.372	0.000	0.000	0.000	0.000
413	A	457	TRP	0	-0.026	-0.013	15.863	0.030	0.030	0.000	0.000	0.000	0.000
414	A	458	LYS	1	0.870	0.926	17.623	-15.899	-15.899	0.000	0.000	0.000	0.000
415	A	459	GLY	0	0.030	0.012	16.184	0.963	0.963	0.000	0.000	0.000	0.000
416	A	460	GLY	0	-0.051	-0.033	13.420	1.641	1.641	0.000	0.000	0.000	0.000
417	A	461	LYS	1	0.835	0.938	12.932	-19.808	-19.808	0.000	0.000	0.000	0.000
418	A	462	LEU	0	-0.025	-0.009	14.056	-1.658	-1.658	0.000	0.000	0.000	0.000
419	A	463	PHE	0	0.019	-0.033	16.665	0.570	0.570	0.000	0.000	0.000	0.000
420	A	464	LYS	1	0.823	0.922	19.615	-11.826	-11.826	0.000	0.000	0.000	0.000
421	A	465	GLY	0	0.052	0.020	21.491	0.377	0.377	0.000	0.000	0.000	0.000
422	A	466	PRO	0	-0.011	-0.013	22.543	-0.117	-0.117	0.000	0.000	0.000	0.000
423	A	467	GLY	0	-0.005	0.005	21.685	0.542	0.542	0.000	0.000	0.000	0.000
424	A	468	ILE	0	-0.065	-0.008	17.579	0.599	0.599	0.000	0.000	0.000	0.000
425	A	469	GLY	0	0.040	0.025	20.129	-0.705	-0.705	0.000	0.000	0.000	0.000
426	A	470	PRO	0	0.022	-0.006	21.662	0.318	0.318	0.000	0.000	0.000	0.000
427	A	471	TRP	0	0.028	0.021	20.676	-0.186	-0.186	0.000	0.000	0.000	0.000
428	A	472	GLY	0	0.023	0.009	18.172	0.693	0.693	0.000	0.000	0.000	0.000
429	A	473	GLU	-1	-0.849	-0.914	12.783	23.327	23.327	0.000	0.000	0.000	0.000
430	A	474	ASP	-1	-0.903	-0.963	10.873	26.627	26.627	0.000	0.000	0.000	0.000
431	A	475	ALA	0	-0.015	0.015	13.651	0.449	0.449	0.000	0.000	0.000	0.000
432	A	476	ARG	1	0.929	0.950	14.591	-19.083	-19.083	0.000	0.000	0.000	0.000
433	A	477	ASN	0	0.028	0.013	18.182	-0.275	-0.275	0.000	0.000	0.000	0.000
434	A	478	PRO	0	0.040	0.030	19.871	0.532	0.532	0.000	0.000	0.000	0.000
435	A	479	PHE	0	-0.025	-0.014	20.907	0.094	0.094	0.000	0.000	0.000	0.000
436	A	480	LEU	0	-0.032	-0.005	20.119	-0.322	-0.322	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:ASP)