FMO DATABASE

FMODB ID: MNGRZ

Calculation Name: 3WVF-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: 3WVF

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1R4M9

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	448
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7731878.61605
FMO2-HF: Nuclear repulsion	7554549.127939
FMO2-HF: Total energy	-177329.488111
FMO2-MP2: Total energy	-177844.985585

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:56:GLY)

Summations of interaction energy for fragment #1(A:56:GLY)

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.
-1.992	1.519	0.585	-1.937	-2.156	-0.002

Interaction energy analysis for fragmet #1(A:56:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.036

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	58	GLY	0	0.042	0.019	3.871	0.559	2.125	-0.012	-0.874	-0.680	0.003
4	A	59	LYS	1	0.811	0.907	6.788	0.623	0.623	0.000	0.000	0.000	0.000
5	A	60	LEU	0	0.022	0.024	6.116	0.135	0.135	0.000	0.000	0.000	0.000
6	A	61	ILE	0	-0.007	0.008	9.197	0.053	0.053	0.000	0.000	0.000	0.000
7	A	62	SER	0	-0.019	-0.004	11.999	0.025	0.025	0.000	0.000	0.000	0.000
8	A	63	VAL	0	0.011	-0.008	14.593	0.011	0.011	0.000	0.000	0.000	0.000
9	A	64	LYS	1	0.844	0.930	16.974	0.097	0.097	0.000	0.000	0.000	0.000
10	A	65	THR	0	0.041	0.005	20.165	0.000	0.000	0.000	0.000	0.000	0.000
11	A	66	ASP	-1	-0.794	-0.892	23.368	0.028	0.028	0.000	0.000	0.000	0.000
12	A	67	VAL	0	-0.044	-0.017	23.903	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	68	LEU	0	-0.028	-0.002	18.199	0.009	0.009	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.859	-0.920	18.394	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	70	LEU	0	0.038	0.026	13.590	0.008	0.008	0.000	0.000	0.000	0.000
16	A	71	THR	0	-0.041	-0.036	9.798	-0.091	-0.091	0.000	0.000	0.000	0.000
17	A	72	ILE	0	-0.003	0.000	8.799	0.084	0.084	0.000	0.000	0.000	0.000
18	A	73	ASN	0	-0.001	-0.013	3.000	0.039	0.582	0.270	-0.400	-0.413	-0.003
19	A	74	THR	0	0.006	-0.012	6.271	0.433	0.433	0.000	0.000	0.000	0.000
20	A	75	ARG	1	0.802	0.911	2.735	0.221	0.689	0.308	-0.288	-0.487	0.000
21	A	76	GLY	0	0.050	0.001	4.271	1.282	1.528	-0.001	-0.036	-0.209	0.000
22	A	77	GLY	0	0.014	0.020	7.083	-0.189	-0.189	0.000	0.000	0.000	0.000
23	A	78	ASP	-1	-0.776	-0.849	5.419	3.628	3.628	0.000	0.000	0.000	0.000
24	A	79	VAL	0	-0.013	-0.019	7.369	-0.344	-0.344	0.000	0.000	0.000	0.000
25	A	80	GLU	-1	-0.871	-0.930	3.397	-2.412	-1.779	0.021	-0.331	-0.322	-0.002
26	A	81	GLN	0	0.017	0.015	8.057	0.003	0.003	0.000	0.000	0.000	0.000
27	A	82	ALA	0	-0.001	-0.004	11.687	0.040	0.040	0.000	0.000	0.000	0.000
28	A	83	LEU	0	0.008	0.012	15.057	0.004	0.004	0.000	0.000	0.000	0.000
29	A	84	LEU	0	0.013	0.000	18.606	0.014	0.014	0.000	0.000	0.000	0.000
30	A	85	PRO	0	-0.019	-0.018	21.540	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	86	ALA	0	-0.007	0.013	24.655	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	87	TYR	0	0.005	-0.004	25.567	0.004	0.004	0.000	0.000	0.000	0.000
33	A	88	PRO	0	0.008	0.016	25.888	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	89	LYS	1	0.832	0.901	22.408	0.063	0.063	0.000	0.000	0.000	0.000
35	A	90	GLU	-1	-0.782	-0.865	25.757	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	91	LEU	0	0.030	0.000	29.079	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	92	ASN	0	-0.056	-0.035	32.735	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	93	SER	0	-0.020	-0.016	27.982	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	94	THR	0	0.025	-0.005	28.691	0.007	0.007	0.000	0.000	0.000	0.000
40	A	95	GLN	0	0.006	0.027	23.153	0.004	0.004	0.000	0.000	0.000	0.000
41	A	96	PRO	0	0.033	0.030	21.442	0.011	0.011	0.000	0.000	0.000	0.000
42	A	97	PHE	0	0.004	-0.006	21.567	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	98	GLN	0	-0.038	-0.030	14.410	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	99	LEU	0	-0.064	-0.022	17.663	0.003	0.003	0.000	0.000	0.000	0.000
45	A	100	LEU	0	-0.025	0.000	12.094	0.058	0.058	0.000	0.000	0.000	0.000
46	A	101	GLU	-1	-0.785	-0.881	12.694	-0.177	-0.177	0.000	0.000	0.000	0.000
47	A	102	THR	0	-0.010	-0.017	6.399	0.235	0.235	0.000	0.000	0.000	0.000
48	A	103	SER	0	-0.008	-0.002	9.830	-0.213	-0.213	0.000	0.000	0.000	0.000
49	A	104	PRO	0	-0.015	-0.020	11.528	0.046	0.046	0.000	0.000	0.000	0.000
50	A	105	GLN	0	-0.064	-0.030	12.932	0.050	0.050	0.000	0.000	0.000	0.000
51	A	106	PHE	0	-0.029	-0.018	13.469	0.078	0.078	0.000	0.000	0.000	0.000
52	A	107	ILE	0	0.008	0.005	6.912	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	108	TYR	0	-0.026	-0.034	11.364	0.060	0.060	0.000	0.000	0.000	0.000
54	A	109	GLN	0	0.029	0.004	5.020	0.907	0.907	0.000	0.000	0.000	0.000
55	A	110	ALA	0	0.012	0.008	10.221	0.017	0.017	0.000	0.000	0.000	0.000
56	A	111	GLN	0	-0.014	-0.014	6.465	-0.447	-0.447	0.000	0.000	0.000	0.000
57	A	112	SER	0	0.018	-0.002	9.825	-0.275	-0.275	0.000	0.000	0.000	0.000
58	A	113	GLY	0	-0.007	0.002	10.302	0.196	0.196	0.000	0.000	0.000	0.000
59	A	114	LEU	0	-0.015	-0.009	12.239	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	115	THR	0	0.034	0.021	13.885	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	116	GLY	0	0.064	0.023	15.399	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	117	ARG	1	0.767	0.845	17.941	-0.232	-0.232	0.000	0.000	0.000	0.000
63	A	118	ASP	-1	-0.716	-0.812	19.655	0.242	0.242	0.000	0.000	0.000	0.000
64	A	119	GLY	0	0.006	0.015	16.332	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	120	PRO	0	0.029	0.007	12.886	0.050	0.050	0.000	0.000	0.000	0.000
66	A	121	ASP	-1	-0.783	-0.894	9.312	1.318	1.318	0.000	0.000	0.000	0.000
67	A	122	ASN	0	-0.057	-0.022	10.809	0.266	0.266	0.000	0.000	0.000	0.000
68	A	123	PRO	0	0.009	-0.007	10.108	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	124	ALA	0	-0.041	-0.013	12.148	-0.110	-0.110	0.000	0.000	0.000	0.000
70	A	125	ASN	0	-0.061	-0.039	14.707	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	126	GLY	0	0.004	0.014	13.106	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	127	PRO	0	-0.056	-0.039	8.691	0.151	0.151	0.000	0.000	0.000	0.000
73	A	128	ARG	1	0.783	0.878	4.576	-3.426	-3.371	-0.001	-0.008	-0.045	0.000
74	A	129	PRO	0	0.007	0.021	7.150	-0.289	-0.289	0.000	0.000	0.000	0.000
75	A	130	LEU	0	-0.056	-0.037	6.824	0.127	0.127	0.000	0.000	0.000	0.000
76	A	131	TYR	0	-0.040	-0.010	8.786	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	132	ASN	0	-0.047	-0.028	11.109	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	133	VAL	0	-0.009	-0.026	13.201	0.056	0.056	0.000	0.000	0.000	0.000
79	A	134	GLU	-1	-0.883	-0.932	15.764	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	135	LYS	1	0.846	0.930	17.840	0.054	0.054	0.000	0.000	0.000	0.000
81	A	136	ASP	-1	-0.753	-0.865	14.863	-0.390	-0.390	0.000	0.000	0.000	0.000
82	A	137	ALA	0	0.001	0.006	15.607	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	138	TYR	0	-0.040	-0.029	15.929	0.035	0.035	0.000	0.000	0.000	0.000
84	A	139	VAL	0	0.031	0.003	19.822	0.002	0.002	0.000	0.000	0.000	0.000
85	A	140	LEU	0	-0.026	0.002	22.688	0.002	0.002	0.000	0.000	0.000	0.000
86	A	141	ALA	0	0.012	0.014	25.248	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	142	GLU	-1	-0.913	-0.971	28.557	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	143	GLY	0	-0.005	0.007	31.874	0.005	0.005	0.000	0.000	0.000	0.000
89	A	144	GLN	0	-0.025	-0.012	27.008	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	145	ASN	0	0.019	-0.005	29.644	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	146	GLU	-1	-0.839	-0.904	25.312	0.117	0.117	0.000	0.000	0.000	0.000
92	A	147	LEU	0	-0.011	-0.005	20.576	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	148	GLN	0	-0.040	-0.028	21.395	0.017	0.017	0.000	0.000	0.000	0.000
94	A	149	VAL	0	-0.013	-0.017	15.902	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	150	PRO	0	0.006	0.013	17.047	0.043	0.043	0.000	0.000	0.000	0.000
96	A	151	MET	0	-0.035	-0.012	10.609	0.000	0.000	0.000	0.000	0.000	0.000
97	A	152	THR	0	0.023	0.011	15.235	0.056	0.056	0.000	0.000	0.000	0.000
98	A	153	TYR	0	0.031	0.015	12.331	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	154	THR	0	0.008	0.000	15.049	0.022	0.022	0.000	0.000	0.000	0.000
100	A	155	ASP	-1	-0.791	-0.876	17.046	0.159	0.159	0.000	0.000	0.000	0.000
101	A	156	ALA	0	-0.014	-0.023	18.127	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	157	ALA	0	-0.047	-0.016	20.600	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	158	GLY	0	0.023	0.021	21.878	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	159	ASN	0	-0.036	-0.032	20.484	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	160	THR	0	0.002	0.006	19.419	0.000	0.000	0.000	0.000	0.000	0.000
106	A	161	PHE	0	-0.017	-0.016	15.782	0.024	0.024	0.000	0.000	0.000	0.000
107	A	162	THR	0	0.010	0.000	16.347	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	163	LYS	1	0.856	0.943	10.458	-0.926	-0.926	0.000	0.000	0.000	0.000
109	A	164	THR	0	-0.028	-0.037	15.708	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	165	PHE	0	0.010	0.025	11.526	0.023	0.023	0.000	0.000	0.000	0.000
111	A	166	VAL	0	-0.021	-0.018	17.139	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	167	LEU	0	0.003	0.018	17.663	0.019	0.019	0.000	0.000	0.000	0.000
113	A	168	LYS	1	0.903	0.927	21.861	-0.134	-0.134	0.000	0.000	0.000	0.000
114	A	169	ARG	1	0.858	0.918	25.221	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	170	GLY	0	-0.045	-0.022	27.555	0.005	0.005	0.000	0.000	0.000	0.000
116	A	171	ASP	-1	-0.864	-0.928	25.549	0.147	0.147	0.000	0.000	0.000	0.000
117	A	172	TYR	0	0.012	-0.025	22.240	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	173	ALA	0	-0.028	-0.009	21.281	0.032	0.032	0.000	0.000	0.000	0.000
119	A	174	VAL	0	-0.017	-0.004	16.463	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	175	ASN	0	-0.014	0.007	18.888	0.052	0.052	0.000	0.000	0.000	0.000
121	A	176	VAL	0	-0.037	-0.019	14.160	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	177	ASN	0	0.018	0.015	17.529	0.044	0.044	0.000	0.000	0.000	0.000
123	A	178	TYR	0	0.049	0.010	13.551	0.049	0.049	0.000	0.000	0.000	0.000
124	A	179	ASN	0	-0.030	-0.014	18.906	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	180	VAL	0	0.024	0.005	18.901	0.019	0.019	0.000	0.000	0.000	0.000
126	A	181	GLN	0	0.033	0.025	21.425	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	182	ASN	0	-0.070	-0.049	23.172	0.000	0.000	0.000	0.000	0.000	0.000
128	A	183	ALA	0	-0.008	-0.008	24.997	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	184	GLY	0	0.029	0.026	26.357	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	185	GLU	-1	-0.957	-0.989	27.497	0.092	0.092	0.000	0.000	0.000	0.000
131	A	186	LYS	1	0.833	0.910	23.755	-0.207	-0.207	0.000	0.000	0.000	0.000
132	A	187	PRO	0	-0.003	-0.004	27.259	0.007	0.007	0.000	0.000	0.000	0.000
133	A	188	LEU	0	-0.034	-0.002	21.432	0.009	0.009	0.000	0.000	0.000	0.000
134	A	189	GLU	-1	-0.853	-0.922	23.312	0.283	0.283	0.000	0.000	0.000	0.000
135	A	190	ILE	0	-0.027	-0.013	18.012	0.036	0.036	0.000	0.000	0.000	0.000
136	A	191	SER	0	0.001	-0.023	18.862	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	192	THR	0	0.027	0.025	16.745	0.065	0.065	0.000	0.000	0.000	0.000
138	A	193	PHE	0	-0.001	0.001	9.985	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	194	GLY	0	0.026	0.005	13.945	0.052	0.052	0.000	0.000	0.000	0.000
140	A	195	GLN	0	-0.015	0.004	10.331	-0.252	-0.252	0.000	0.000	0.000	0.000
141	A	196	LEU	0	-0.013	0.016	12.650	0.069	0.069	0.000	0.000	0.000	0.000
142	A	197	LYS	1	0.888	0.926	6.294	-3.160	-3.160	0.000	0.000	0.000	0.000
143	A	198	GLN	0	0.063	0.023	12.519	-0.088	-0.088	0.000	0.000	0.000	0.000
144	A	199	SER	0	0.045	0.037	13.733	0.018	0.018	0.000	0.000	0.000	0.000
145	A	200	ILE	0	0.022	0.011	15.095	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	201	THR	0	-0.008	0.001	18.604	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	202	LEU	0	0.005	0.000	18.372	0.006	0.006	0.000	0.000	0.000	0.000
148	A	203	PRO	0	-0.028	0.002	18.117	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	216	HIS	1	0.898	0.934	29.423	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	217	THR	0	0.008	-0.018	29.488	0.004	0.004	0.000	0.000	0.000	0.000
151	A	218	PHE	0	-0.041	0.000	25.086	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	219	ARG	1	0.813	0.891	18.637	-0.209	-0.209	0.000	0.000	0.000	0.000
153	A	220	GLY	0	-0.025	-0.006	21.901	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	221	ALA	0	0.004	0.000	20.349	0.019	0.019	0.000	0.000	0.000	0.000
155	A	222	ALA	0	-0.004	-0.006	22.137	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	223	TYR	0	-0.068	-0.060	23.259	0.044	0.044	0.000	0.000	0.000	0.000
157	A	224	SER	0	-0.004	-0.002	25.471	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	225	THR	0	-0.008	-0.033	27.507	0.015	0.015	0.000	0.000	0.000	0.000
159	A	226	PRO	0	0.003	-0.011	30.130	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	227	ASP	-1	-0.929	-0.956	33.608	0.153	0.153	0.000	0.000	0.000	0.000
161	A	228	GLU	-1	-0.809	-0.875	30.527	0.216	0.216	0.000	0.000	0.000	0.000
162	A	229	LYS	1	0.910	0.953	31.148	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	230	TYR	0	-0.036	-0.022	28.671	0.007	0.007	0.000	0.000	0.000	0.000
164	A	231	GLU	-1	-0.867	-0.896	29.121	0.165	0.165	0.000	0.000	0.000	0.000
165	A	232	LYS	1	0.799	0.890	27.064	-0.135	-0.135	0.000	0.000	0.000	0.000
166	A	233	TYR	0	0.003	-0.032	23.399	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	234	LYS	1	0.833	0.911	23.928	-0.145	-0.145	0.000	0.000	0.000	0.000
168	A	235	PHE	0	0.035	0.010	18.855	0.019	0.019	0.000	0.000	0.000	0.000
169	A	236	ASP	-1	-0.826	-0.907	21.643	0.184	0.184	0.000	0.000	0.000	0.000
170	A	237	THR	0	0.059	0.032	24.157	0.000	0.000	0.000	0.000	0.000	0.000
171	A	238	ILE	0	-0.040	-0.004	18.325	0.008	0.008	0.000	0.000	0.000	0.000
172	A	239	ALA	0	-0.037	-0.027	20.395	0.021	0.021	0.000	0.000	0.000	0.000
173	A	240	ASP	-1	-0.909	-0.950	21.380	0.171	0.171	0.000	0.000	0.000	0.000
174	A	241	ASN	0	-0.078	-0.037	20.935	0.025	0.025	0.000	0.000	0.000	0.000
175	A	242	GLU	-1	-0.912	-0.935	22.956	0.205	0.205	0.000	0.000	0.000	0.000
176	A	243	ASN	0	-0.047	-0.006	20.247	0.032	0.032	0.000	0.000	0.000	0.000
177	A	244	LEU	0	0.039	0.038	23.014	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	245	ASN	0	-0.004	-0.020	22.690	0.068	0.068	0.000	0.000	0.000	0.000
179	A	246	ILE	0	0.009	0.031	24.705	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	247	SER	0	0.007	-0.019	25.499	0.040	0.040	0.000	0.000	0.000	0.000
181	A	248	SER	0	-0.024	0.010	27.318	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	249	LYS	1	0.859	0.909	27.760	-0.181	-0.181	0.000	0.000	0.000	0.000
183	A	250	GLY	0	0.004	0.017	27.702	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	251	GLY	0	0.062	0.024	26.625	0.020	0.020	0.000	0.000	0.000	0.000
185	A	252	TRP	0	-0.071	-0.041	23.436	0.015	0.015	0.000	0.000	0.000	0.000
186	A	253	VAL	0	0.011	0.016	19.184	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	254	ALA	0	-0.002	-0.011	20.051	0.018	0.018	0.000	0.000	0.000	0.000
188	A	255	MET	0	-0.086	-0.019	15.659	0.013	0.013	0.000	0.000	0.000	0.000
189	A	256	LEU	0	-0.005	0.008	20.076	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	257	GLN	0	0.043	0.005	20.707	0.009	0.009	0.000	0.000	0.000	0.000
191	A	258	GLN	0	0.037	0.030	24.191	0.000	0.000	0.000	0.000	0.000	0.000
192	A	259	TYR	0	-0.037	-0.012	26.670	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	260	PHE	0	-0.018	-0.022	22.351	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	261	ALA	0	0.024	0.022	21.885	0.011	0.011	0.000	0.000	0.000	0.000
195	A	262	THR	0	-0.022	0.007	16.434	0.005	0.005	0.000	0.000	0.000	0.000
196	A	263	ALA	0	0.029	-0.008	19.037	0.012	0.012	0.000	0.000	0.000	0.000
197	A	264	TRP	0	-0.008	-0.004	12.945	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	265	ILE	0	0.006	-0.001	19.210	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	266	PRO	0	-0.043	-0.011	21.360	0.006	0.006	0.000	0.000	0.000	0.000
200	A	267	HIS	0	-0.009	-0.008	22.435	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	268	ASN	0	-0.050	-0.047	23.053	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	269	ASP	-1	-0.816	-0.893	26.114	0.179	0.179	0.000	0.000	0.000	0.000
203	A	270	GLY	0	-0.023	-0.006	26.834	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	271	THR	0	-0.045	-0.050	27.814	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	272	ASN	0	0.015	0.016	23.226	0.039	0.039	0.000	0.000	0.000	0.000
206	A	273	ASN	0	0.016	0.004	21.697	0.024	0.024	0.000	0.000	0.000	0.000
207	A	274	PHE	0	-0.006	-0.010	21.488	0.059	0.059	0.000	0.000	0.000	0.000
208	A	275	TYR	0	-0.021	-0.021	14.261	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	276	THR	0	0.006	-0.015	18.629	0.017	0.017	0.000	0.000	0.000	0.000
210	A	277	ALA	0	-0.007	-0.010	15.188	0.003	0.003	0.000	0.000	0.000	0.000
211	A	278	ASN	0	0.012	0.005	16.206	0.056	0.056	0.000	0.000	0.000	0.000
212	A	279	LEU	0	-0.059	-0.036	10.059	0.076	0.076	0.000	0.000	0.000	0.000
213	A	280	GLY	0	0.044	0.033	12.099	0.024	0.024	0.000	0.000	0.000	0.000
214	A	281	ASN	0	-0.040	-0.044	11.667	0.030	0.030	0.000	0.000	0.000	0.000
215	A	282	GLY	0	0.050	0.038	14.629	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	283	ILE	0	-0.042	-0.014	9.972	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	284	ALA	0	0.039	0.030	14.107	0.025	0.025	0.000	0.000	0.000	0.000
218	A	285	ALA	0	0.014	-0.013	13.252	0.079	0.079	0.000	0.000	0.000	0.000
219	A	286	ILE	0	0.013	0.003	15.276	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	287	GLY	0	0.014	0.008	16.184	0.094	0.094	0.000	0.000	0.000	0.000
221	A	288	TYR	0	-0.012	0.002	17.393	-0.079	-0.079	0.000	0.000	0.000	0.000
222	A	289	LYS	1	0.854	0.929	17.239	-0.511	-0.511	0.000	0.000	0.000	0.000
223	A	290	SER	0	-0.017	-0.002	19.249	-0.066	-0.066	0.000	0.000	0.000	0.000
224	A	291	GLN	0	0.035	0.047	21.894	0.013	0.013	0.000	0.000	0.000	0.000
225	A	292	PRO	0	-0.014	-0.015	22.423	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	293	VAL	0	-0.003	0.011	23.262	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	294	LEU	0	0.003	-0.010	24.630	0.012	0.012	0.000	0.000	0.000	0.000
228	A	295	VAL	0	0.013	0.020	23.575	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	296	GLN	0	0.030	0.007	26.489	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	297	PRO	0	0.046	0.021	28.777	0.002	0.002	0.000	0.000	0.000	0.000
231	A	298	GLY	0	0.004	0.015	29.044	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	299	GLN	0	-0.042	-0.009	29.580	0.003	0.003	0.000	0.000	0.000	0.000
233	A	300	THR	0	-0.020	-0.032	24.988	0.003	0.003	0.000	0.000	0.000	0.000
234	A	301	GLY	0	-0.005	0.011	24.893	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	302	ALA	0	-0.022	-0.017	22.736	0.004	0.004	0.000	0.000	0.000	0.000
236	A	303	MET	0	-0.044	-0.014	20.082	0.016	0.016	0.000	0.000	0.000	0.000
237	A	304	ASN	0	0.036	0.010	20.625	0.013	0.013	0.000	0.000	0.000	0.000
238	A	305	SER	0	0.008	0.011	17.764	0.007	0.007	0.000	0.000	0.000	0.000
239	A	306	THR	0	-0.018	-0.011	20.130	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	307	LEU	0	0.000	0.014	14.099	0.026	0.026	0.000	0.000	0.000	0.000
241	A	308	TRP	0	-0.016	-0.005	18.203	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	309	VAL	0	0.009	-0.013	16.040	0.039	0.039	0.000	0.000	0.000	0.000
243	A	310	GLY	0	0.067	0.020	19.101	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	311	PRO	0	-0.015	0.014	22.197	0.009	0.009	0.000	0.000	0.000	0.000
245	A	312	GLU	-1	-0.834	-0.945	25.665	0.162	0.162	0.000	0.000	0.000	0.000
246	A	313	ILE	0	-0.032	-0.024	27.557	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	314	GLN	0	0.011	-0.005	30.192	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	315	ASP	-1	-0.838	-0.911	31.959	0.094	0.094	0.000	0.000	0.000	0.000
249	A	316	LYS	1	0.826	0.915	28.946	-0.102	-0.102	0.000	0.000	0.000	0.000
250	A	317	MET	0	0.069	0.049	26.251	0.009	0.009	0.000	0.000	0.000	0.000
251	A	318	ALA	0	0.017	0.004	28.490	0.010	0.010	0.000	0.000	0.000	0.000
252	A	319	ALA	0	-0.069	-0.024	30.714	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	320	VAL	0	-0.037	-0.007	24.329	0.002	0.002	0.000	0.000	0.000	0.000
254	A	321	ALA	0	0.027	-0.002	26.609	0.016	0.016	0.000	0.000	0.000	0.000
255	A	322	PRO	0	0.011	0.017	28.576	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	323	HIS	0	0.056	0.007	30.017	0.018	0.018	0.000	0.000	0.000	0.000
257	A	324	LEU	0	0.025	0.030	24.360	0.002	0.002	0.000	0.000	0.000	0.000
258	A	325	ASP	-1	-0.912	-0.958	28.414	0.136	0.136	0.000	0.000	0.000	0.000
259	A	326	LEU	0	-0.033	-0.018	31.115	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	327	THR	0	-0.022	-0.011	25.723	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	328	VAL	0	0.009	0.022	28.637	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	329	ASP	-1	-0.764	-0.892	30.059	0.126	0.126	0.000	0.000	0.000	0.000
263	A	330	TYR	0	-0.104	-0.074	31.918	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	331	GLY	0	0.051	0.033	34.661	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	332	TRP	0	0.009	-0.015	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	333	LEU	0	-0.022	-0.001	39.464	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	334	TRP	0	0.125	0.051	34.592	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	335	PHE	0	-0.022	-0.016	39.028	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	336	ILE	0	-0.041	-0.015	42.181	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	337	SER	0	0.006	-0.024	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	338	GLN	0	0.048	0.053	37.298	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	339	PRO	0	-0.030	-0.018	39.605	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	340	LEU	0	-0.005	0.007	42.875	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	341	PHE	0	0.056	0.027	35.301	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	342	LYS	1	0.919	0.955	37.701	-0.095	-0.095	0.000	0.000	0.000	0.000
276	A	343	LEU	0	-0.004	0.007	41.350	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	344	LEU	0	-0.004	-0.008	40.859	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	345	LYS	1	0.779	0.866	35.230	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	346	TRP	0	-0.011	-0.006	41.349	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	347	ILE	0	0.003	-0.001	44.396	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	348	HIS	1	0.889	0.945	39.480	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	349	SER	0	-0.054	-0.021	43.081	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	350	PHE	0	-0.025	-0.009	43.999	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	351	VAL	0	-0.017	0.005	46.809	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	352	GLY	0	0.034	0.044	43.980	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	353	ASN	0	-0.036	-0.038	42.862	0.001	0.001	0.000	0.000	0.000	0.000
287	A	354	TRP	0	0.105	0.039	37.393	0.002	0.002	0.000	0.000	0.000	0.000
288	A	355	GLY	0	0.067	0.035	42.555	0.002	0.002	0.000	0.000	0.000	0.000
289	A	356	PHE	0	-0.011	-0.021	44.914	0.001	0.001	0.000	0.000	0.000	0.000
290	A	357	SER	0	0.018	-0.007	44.356	0.001	0.001	0.000	0.000	0.000	0.000
291	A	358	ILE	0	0.017	0.018	42.175	0.002	0.002	0.000	0.000	0.000	0.000
292	A	359	ILE	0	-0.013	0.013	46.529	0.000	0.000	0.000	0.000	0.000	0.000
293	A	360	ILE	0	0.024	0.011	49.654	0.000	0.000	0.000	0.000	0.000	0.000
294	A	361	ILE	0	0.015	0.004	45.624	0.000	0.000	0.000	0.000	0.000	0.000
295	A	362	THR	0	-0.033	-0.027	49.255	0.001	0.001	0.000	0.000	0.000	0.000
296	A	363	PHE	0	-0.018	-0.013	51.215	0.000	0.000	0.000	0.000	0.000	0.000
297	A	364	ILE	0	0.002	0.012	50.621	0.000	0.000	0.000	0.000	0.000	0.000
298	A	365	VAL	0	0.001	0.001	49.271	0.000	0.000	0.000	0.000	0.000	0.000
299	A	366	ARG	1	0.849	0.905	52.617	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	367	GLY	0	0.005	0.013	55.815	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	368	ILE	0	-0.003	-0.010	52.276	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	369	MET	0	-0.025	-0.001	54.079	0.000	0.000	0.000	0.000	0.000	0.000
303	A	370	TYR	0	0.059	0.039	57.416	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	371	PRO	0	0.017	-0.008	60.435	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	372	LEU	0	0.020	0.024	57.175	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	373	THR	0	0.031	-0.006	59.584	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	374	LYS	1	0.946	0.974	61.431	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	375	ALA	0	0.020	0.029	64.191	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	376	GLN	0	0.039	0.017	59.228	0.000	0.000	0.000	0.000	0.000	0.000
310	A	377	TYR	0	0.043	0.032	62.744	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	378	THR	0	-0.048	-0.024	66.479	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	379	SER	0	-0.066	-0.052	66.633	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	380	MET	0	0.006	-0.008	64.999	0.000	0.000	0.000	0.000	0.000	0.000
314	A	381	ALA	0	0.015	0.003	68.713	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	382	LYS	1	0.852	0.918	71.639	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	383	MET	0	-0.026	-0.017	67.934	0.000	0.000	0.000	0.000	0.000	0.000
317	A	384	ARG	1	0.947	0.980	71.506	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	385	MET	0	-0.005	0.004	74.308	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	386	LEU	0	-0.048	-0.033	75.001	0.000	0.000	0.000	0.000	0.000	0.000
320	A	387	GLN	0	0.014	0.013	73.114	0.000	0.000	0.000	0.000	0.000	0.000
321	A	388	PRO	0	0.032	0.020	76.114	0.000	0.000	0.000	0.000	0.000	0.000
322	A	389	LYS	1	0.894	0.943	79.060	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	390	ILE	0	0.003	0.001	73.453	0.000	0.000	0.000	0.000	0.000	0.000
324	A	391	GLN	0	-0.017	-0.004	75.697	0.000	0.000	0.000	0.000	0.000	0.000
325	A	392	ALA	0	0.068	0.037	79.442	0.000	0.000	0.000	0.000	0.000	0.000
326	A	393	MET	0	-0.078	-0.040	77.456	0.000	0.000	0.000	0.000	0.000	0.000
327	A	394	ARG	1	0.855	0.918	77.744	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	395	GLU	-1	-0.812	-0.897	79.946	0.014	0.014	0.000	0.000	0.000	0.000
329	A	396	ARG	1	0.905	0.964	83.439	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	397	LEU	0	-0.087	-0.043	80.225	0.000	0.000	0.000	0.000	0.000	0.000
331	A	398	GLY	0	0.056	0.038	81.800	0.000	0.000	0.000	0.000	0.000	0.000
332	A	399	ASP	-1	-0.879	-0.946	77.339	0.015	0.015	0.000	0.000	0.000	0.000
333	A	400	ASP	-1	-0.844	-0.909	76.447	0.019	0.019	0.000	0.000	0.000	0.000
334	A	401	LYS	1	0.958	0.962	66.955	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	402	GLN	0	0.017	0.029	71.535	0.001	0.001	0.000	0.000	0.000	0.000
336	A	403	ARG	1	0.908	0.939	74.020	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	404	ILE	0	0.012	0.020	74.814	0.000	0.000	0.000	0.000	0.000	0.000
338	A	405	SER	0	-0.045	-0.052	70.464	0.000	0.000	0.000	0.000	0.000	0.000
339	A	406	GLN	0	-0.011	0.005	70.928	0.001	0.001	0.000	0.000	0.000	0.000
340	A	407	GLU	-1	-0.816	-0.931	73.490	0.022	0.022	0.000	0.000	0.000	0.000
341	A	408	MET	0	-0.050	0.000	69.898	0.000	0.000	0.000	0.000	0.000	0.000
342	A	409	MET	0	-0.005	-0.002	68.778	0.001	0.001	0.000	0.000	0.000	0.000
343	A	410	ALA	0	0.019	0.004	71.951	0.001	0.001	0.000	0.000	0.000	0.000
344	A	411	LEU	0	-0.008	0.000	74.713	0.000	0.000	0.000	0.000	0.000	0.000
345	A	412	TYR	0	-0.013	-0.029	69.345	0.000	0.000	0.000	0.000	0.000	0.000
346	A	413	LYS	1	0.886	0.946	67.214	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	414	ALA	0	0.003	0.018	72.460	0.000	0.000	0.000	0.000	0.000	0.000
348	A	415	GLU	-1	-0.756	-0.894	75.917	0.020	0.020	0.000	0.000	0.000	0.000
349	A	416	LYS	1	0.842	0.936	71.530	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	417	VAL	0	0.006	-0.002	69.842	0.001	0.001	0.000	0.000	0.000	0.000
351	A	418	ASN	0	0.005	0.015	68.674	0.000	0.000	0.000	0.000	0.000	0.000
352	A	419	PRO	0	0.031	0.009	63.502	0.000	0.000	0.000	0.000	0.000	0.000
353	A	420	LEU	0	-0.018	-0.010	64.477	0.001	0.001	0.000	0.000	0.000	0.000
354	A	421	GLY	0	0.061	0.035	62.216	0.000	0.000	0.000	0.000	0.000	0.000
355	A	422	GLY	0	0.010	0.001	62.509	0.000	0.000	0.000	0.000	0.000	0.000
356	A	423	CYS	0	0.000	0.000	57.935	0.000	0.000	0.000	0.000	0.000	0.000
357	A	424	PHE	0	0.026	0.011	57.640	0.001	0.001	0.000	0.000	0.000	0.000
358	A	425	PRO	0	0.012	-0.007	57.226	0.002	0.002	0.000	0.000	0.000	0.000
359	A	426	LEU	0	0.005	0.007	54.171	0.001	0.001	0.000	0.000	0.000	0.000
360	A	427	LEU	0	0.008	0.002	53.001	0.002	0.002	0.000	0.000	0.000	0.000
361	A	428	ILE	0	-0.013	-0.006	52.618	0.002	0.002	0.000	0.000	0.000	0.000
362	A	429	GLN	0	0.043	0.023	51.333	0.002	0.002	0.000	0.000	0.000	0.000
363	A	430	MET	0	0.003	0.030	46.214	0.000	0.000	0.000	0.000	0.000	0.000
364	A	431	PRO	0	0.020	-0.008	46.627	0.002	0.002	0.000	0.000	0.000	0.000
365	A	432	ILE	0	-0.006	0.006	45.780	0.003	0.003	0.000	0.000	0.000	0.000
366	A	433	PHE	0	0.023	0.011	43.810	0.001	0.001	0.000	0.000	0.000	0.000
367	A	434	LEU	0	0.014	0.003	42.041	0.001	0.001	0.000	0.000	0.000	0.000
368	A	435	ALA	0	0.031	0.026	41.347	0.003	0.003	0.000	0.000	0.000	0.000
369	A	436	LEU	0	0.020	0.011	41.164	0.003	0.003	0.000	0.000	0.000	0.000
370	A	437	TYR	0	-0.009	0.002	37.280	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	438	TYR	0	0.014	0.003	34.923	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	439	MET	0	-0.026	0.004	36.330	0.004	0.004	0.000	0.000	0.000	0.000
373	A	440	LEU	0	-0.049	-0.027	36.659	0.001	0.001	0.000	0.000	0.000	0.000
374	A	441	MET	0	-0.033	-0.005	33.637	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	442	GLY	0	0.020	0.017	32.109	0.006	0.006	0.000	0.000	0.000	0.000
376	A	443	SER	0	-0.019	-0.018	31.962	0.008	0.008	0.000	0.000	0.000	0.000
377	A	444	VAL	0	0.038	0.029	28.499	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	445	GLU	-1	-0.858	-0.931	31.494	0.071	0.071	0.000	0.000	0.000	0.000
379	A	446	LEU	0	-0.037	-0.033	34.178	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	447	ARG	1	0.871	0.951	26.680	-0.043	-0.043	0.000	0.000	0.000	0.000
381	A	448	GLN	0	-0.039	-0.021	30.387	0.003	0.003	0.000	0.000	0.000	0.000
382	A	449	ALA	0	-0.009	0.025	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	450	PRO	0	0.027	0.018	37.446	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	451	PHE	0	-0.016	-0.020	40.513	0.003	0.003	0.000	0.000	0.000	0.000
385	A	452	ALA	0	0.014	0.010	44.165	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	453	LEU	0	-0.022	-0.025	46.652	0.000	0.000	0.000	0.000	0.000	0.000
387	A	454	TRP	0	0.014	-0.004	44.977	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	455	ILE	0	-0.043	-0.012	42.188	0.000	0.000	0.000	0.000	0.000	0.000
389	A	456	HIS	0	0.034	0.003	38.718	0.003	0.003	0.000	0.000	0.000	0.000
390	A	457	ASP	-1	-0.790	-0.877	34.592	0.029	0.029	0.000	0.000	0.000	0.000
391	A	458	LEU	0	-0.041	-0.014	37.920	0.000	0.000	0.000	0.000	0.000	0.000
392	A	459	SER	0	-0.043	-0.033	34.599	0.002	0.002	0.000	0.000	0.000	0.000
393	A	460	ALA	0	0.038	0.026	35.848	0.002	0.002	0.000	0.000	0.000	0.000
394	A	461	GLN	0	0.036	0.018	36.636	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	462	ASP	-1	-0.779	-0.882	40.623	0.007	0.007	0.000	0.000	0.000	0.000
396	A	463	PRO	0	-0.004	0.007	40.439	0.000	0.000	0.000	0.000	0.000	0.000
397	A	464	TYR	0	-0.001	-0.003	42.243	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	465	TYR	0	-0.010	-0.016	41.504	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	466	ILE	0	0.015	0.020	46.838	0.001	0.001	0.000	0.000	0.000	0.000
400	A	467	LEU	0	-0.002	-0.011	46.111	0.001	0.001	0.000	0.000	0.000	0.000
401	A	468	PRO	0	0.019	0.006	46.350	0.001	0.001	0.000	0.000	0.000	0.000
402	A	469	ILE	0	0.036	0.036	49.301	0.001	0.001	0.000	0.000	0.000	0.000
403	A	470	LEU	0	0.002	0.003	52.266	0.000	0.000	0.000	0.000	0.000	0.000
404	A	471	MET	0	-0.030	0.008	50.857	0.001	0.001	0.000	0.000	0.000	0.000
405	A	472	GLY	0	0.020	0.022	53.202	0.001	0.001	0.000	0.000	0.000	0.000
406	A	473	VAL	0	-0.023	-0.019	55.295	0.000	0.000	0.000	0.000	0.000	0.000
407	A	474	THR	0	-0.028	-0.042	55.594	0.001	0.001	0.000	0.000	0.000	0.000
408	A	475	MET	0	-0.030	-0.006	56.122	0.001	0.001	0.000	0.000	0.000	0.000
409	A	476	PHE	0	-0.062	-0.030	58.195	0.000	0.000	0.000	0.000	0.000	0.000
410	A	477	PHE	0	0.023	0.008	61.089	0.000	0.000	0.000	0.000	0.000	0.000
411	A	478	ILE	0	-0.054	-0.006	58.928	0.000	0.000	0.000	0.000	0.000	0.000
412	A	479	GLN	0	-0.072	-0.030	63.342	0.000	0.000	0.000	0.000	0.000	0.000
413	A	493	LYS	1	0.961	0.979	62.944	-0.012	-0.012	0.000	0.000	0.000	0.000
414	A	494	ILE	0	0.039	0.027	59.442	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	495	MET	0	0.043	0.012	60.324	0.000	0.000	0.000	0.000	0.000	0.000
416	A	496	THR	0	-0.033	-0.031	61.628	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	497	PHE	0	0.053	0.014	58.436	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	498	MET	0	-0.014	0.002	55.879	0.000	0.000	0.000	0.000	0.000	0.000
419	A	499	PRO	0	0.057	0.027	55.608	0.001	0.001	0.000	0.000	0.000	0.000
420	A	500	VAL	0	0.049	0.027	54.940	0.000	0.000	0.000	0.000	0.000	0.000
421	A	501	ILE	0	-0.028	-0.018	52.169	0.000	0.000	0.000	0.000	0.000	0.000
422	A	502	PHE	0	0.018	-0.010	51.196	0.001	0.001	0.000	0.000	0.000	0.000
423	A	503	THR	0	-0.013	-0.001	50.124	0.001	0.001	0.000	0.000	0.000	0.000
424	A	504	VAL	0	0.002	-0.015	48.701	0.000	0.000	0.000	0.000	0.000	0.000
425	A	505	PHE	0	-0.026	-0.003	46.184	0.001	0.001	0.000	0.000	0.000	0.000
426	A	506	PHE	0	0.020	-0.023	45.412	0.002	0.002	0.000	0.000	0.000	0.000
427	A	507	LEU	0	-0.047	-0.006	44.625	0.000	0.000	0.000	0.000	0.000	0.000
428	A	508	TRP	0	-0.021	0.002	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	509	PHE	0	-0.029	-0.011	40.134	0.004	0.004	0.000	0.000	0.000	0.000
430	A	510	PRO	0	0.014	0.012	38.007	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	511	SER	0	0.022	0.006	40.344	0.000	0.000	0.000	0.000	0.000	0.000
432	A	512	GLY	0	0.032	0.001	41.642	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	513	LEU	0	-0.028	-0.009	42.453	0.001	0.001	0.000	0.000	0.000	0.000
434	A	514	VAL	0	0.003	-0.008	44.321	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	515	LEU	0	-0.017	0.001	45.759	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	516	TYR	0	0.027	0.014	46.971	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	517	TYR	0	0.001	-0.026	47.395	0.000	0.000	0.000	0.000	0.000	0.000
438	A	518	ILE	0	0.041	0.026	49.829	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	519	VAL	0	-0.001	0.006	51.346	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	520	SER	0	-0.016	-0.005	52.461	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	521	ASN	0	-0.032	-0.028	54.110	0.000	0.000	0.000	0.000	0.000	0.000
442	A	522	LEU	0	0.034	0.021	55.287	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	523	VAL	0	-0.010	-0.005	56.712	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	524	THR	0	-0.076	-0.039	59.151	0.000	0.000	0.000	0.000	0.000	0.000
445	A	525	ILE	0	0.030	0.014	60.354	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	526	ILE	0	-0.026	-0.011	61.155	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	527	GLN	0	-0.068	-0.013	63.368	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	528	GLN	0	-0.054	-0.025	64.090	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:GLY)