FMO DATABASE

FMODB ID: 4J12N

Calculation Name: 1OTC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OTC

Chain ID: A

ChEMBL ID:

UniProt ID: P29549

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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8354019.272198
FMO2-HF: Nuclear repulsion	8174445.296947
FMO2-HF: Total energy	-179573.975251
FMO2-MP2: Total energy	-180111.456206

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:37:GLU)

Summations of interaction energy for fragment #1(A:37: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.
-131.012	-127.436	0.639	-1.659	-2.555	0.011

Interaction energy analysis for fragmet #1(A:37:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.935 / q_NPA : -0.978

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	39	VAL	0	0.002	0.003	3.678	2.249	4.074	-0.013	-0.704	-1.108	0.001
4	A	40	GLU	-1	-0.781	-0.876	5.813	25.520	25.520	0.000	0.000	0.000	0.000
5	A	41	LEU	0	-0.009	-0.012	9.562	-0.258	-0.258	0.000	0.000	0.000	0.000
6	A	42	ALA	0	-0.019	-0.012	12.248	-0.691	-0.691	0.000	0.000	0.000	0.000
7	A	43	LYS	1	0.791	0.877	9.651	-27.128	-27.128	0.000	0.000	0.000	0.000
8	A	44	ALA	0	-0.020	0.011	8.444	1.005	1.005	0.000	0.000	0.000	0.000
9	A	45	SER	0	0.041	0.003	8.981	-3.356	-3.356	0.000	0.000	0.000	0.000
10	A	46	LEU	0	0.019	-0.005	10.746	-0.199	-0.199	0.000	0.000	0.000	0.000
11	A	47	THR	0	-0.017	-0.011	13.260	-1.295	-1.295	0.000	0.000	0.000	0.000
12	A	48	SER	0	-0.004	0.021	10.087	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	49	ALA	0	0.020	0.005	11.510	1.095	1.095	0.000	0.000	0.000	0.000
14	A	50	GLN	0	-0.012	0.009	5.059	-2.630	-2.630	0.000	0.000	0.000	0.000
15	A	51	PRO	0	-0.047	-0.024	8.819	0.707	0.707	0.000	0.000	0.000	0.000
16	A	52	GLN	0	0.004	0.008	5.625	3.800	3.800	0.000	0.000	0.000	0.000
17	A	53	HIS	0	0.034	0.027	2.777	-14.101	-12.350	0.652	-0.955	-1.447	0.010
18	A	54	PHE	0	0.006	0.002	6.075	2.327	2.327	0.000	0.000	0.000	0.000
19	A	55	TYR	0	-0.008	-0.043	6.894	-2.489	-2.489	0.000	0.000	0.000	0.000
20	A	56	ALA	0	-0.026	-0.005	10.089	0.281	0.281	0.000	0.000	0.000	0.000
21	A	57	VAL	0	0.004	0.004	13.818	-0.503	-0.503	0.000	0.000	0.000	0.000
22	A	58	VAL	0	0.002	0.002	17.416	0.004	0.004	0.000	0.000	0.000	0.000
23	A	59	ILE	0	0.003	-0.009	19.587	-0.486	-0.486	0.000	0.000	0.000	0.000
24	A	60	ASP	-1	-0.738	-0.857	22.908	10.545	10.545	0.000	0.000	0.000	0.000
25	A	61	ALA	0	0.012	0.000	22.968	0.613	0.613	0.000	0.000	0.000	0.000
26	A	62	THR	0	-0.007	0.018	24.782	-0.343	-0.343	0.000	0.000	0.000	0.000
27	A	63	PHE	0	0.024	0.013	25.743	0.418	0.418	0.000	0.000	0.000	0.000
28	A	64	PRO	0	-0.012	-0.011	24.071	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	65	TYR	0	0.015	0.014	26.525	-0.305	-0.305	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.843	0.909	28.426	-8.622	-8.622	0.000	0.000	0.000	0.000
31	A	67	THR	0	0.002	-0.013	29.908	-0.218	-0.218	0.000	0.000	0.000	0.000
32	A	68	ASN	0	0.026	-0.001	31.750	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	69	GLN	0	-0.006	0.008	29.500	-0.292	-0.292	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.798	-0.891	30.095	9.105	9.105	0.000	0.000	0.000	0.000
35	A	71	ARG	1	0.834	0.939	24.341	-10.859	-10.859	0.000	0.000	0.000	0.000
36	A	72	TYR	0	0.031	0.021	25.679	-0.449	-0.449	0.000	0.000	0.000	0.000
37	A	73	ILE	0	-0.001	-0.008	24.083	0.527	0.527	0.000	0.000	0.000	0.000
38	A	74	CYS	0	-0.019	0.000	21.701	-0.209	-0.209	0.000	0.000	0.000	0.000
39	A	75	SER	0	0.001	0.013	21.786	0.482	0.482	0.000	0.000	0.000	0.000
40	A	76	LEU	0	0.034	0.003	17.944	-0.464	-0.464	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.869	0.953	21.000	-11.284	-11.284	0.000	0.000	0.000	0.000
42	A	78	ILE	0	-0.035	-0.024	14.718	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	79	VAL	0	0.037	0.017	17.757	0.010	0.010	0.000	0.000	0.000	0.000
44	A	80	ASP	-1	-0.734	-0.851	12.507	23.199	23.199	0.000	0.000	0.000	0.000
45	A	81	PRO	0	0.002	-0.016	13.834	-0.865	-0.865	0.000	0.000	0.000	0.000
46	A	82	THR	0	-0.086	-0.049	12.853	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	83	LEU	0	-0.041	-0.013	15.890	-0.559	-0.559	0.000	0.000	0.000	0.000
48	A	84	TYR	0	0.068	0.028	17.848	0.119	0.119	0.000	0.000	0.000	0.000
49	A	85	LEU	0	0.005	0.011	21.008	-0.631	-0.631	0.000	0.000	0.000	0.000
50	A	86	LYS	1	0.845	0.915	23.414	-11.238	-11.238	0.000	0.000	0.000	0.000
51	A	87	GLN	0	-0.001	0.009	22.340	0.024	0.024	0.000	0.000	0.000	0.000
52	A	88	GLN	0	-0.041	-0.012	24.822	-0.356	-0.356	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.975	0.967	28.506	-9.376	-9.376	0.000	0.000	0.000	0.000
54	A	90	GLY	0	0.037	0.022	28.918	0.063	0.063	0.000	0.000	0.000	0.000
55	A	91	ALA	0	-0.017	-0.012	29.856	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	92	GLY	0	-0.008	0.009	30.458	-0.257	-0.257	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.807	-0.894	28.968	10.607	10.607	0.000	0.000	0.000	0.000
58	A	94	ALA	0	-0.019	-0.008	28.955	0.185	0.185	0.000	0.000	0.000	0.000
59	A	95	SER	0	0.029	0.015	24.632	0.374	0.374	0.000	0.000	0.000	0.000
60	A	96	ASP	-1	-0.896	-0.939	22.311	12.765	12.765	0.000	0.000	0.000	0.000
61	A	97	TYR	0	0.017	-0.005	19.709	0.413	0.413	0.000	0.000	0.000	0.000
62	A	98	ALA	0	0.019	0.028	16.254	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	99	THR	0	-0.074	-0.039	18.182	-0.520	-0.520	0.000	0.000	0.000	0.000
64	A	100	LEU	0	0.001	-0.001	14.968	0.768	0.768	0.000	0.000	0.000	0.000
65	A	101	VAL	0	-0.018	-0.010	18.286	-0.747	-0.747	0.000	0.000	0.000	0.000
66	A	102	LEU	0	0.001	0.002	15.730	0.621	0.621	0.000	0.000	0.000	0.000
67	A	103	TYR	0	0.014	0.002	19.410	-0.726	-0.726	0.000	0.000	0.000	0.000
68	A	104	ALA	0	-0.020	-0.013	20.498	0.588	0.588	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.894	0.939	22.782	-12.293	-12.293	0.000	0.000	0.000	0.000
70	A	106	ARG	1	0.857	0.920	22.922	-11.940	-11.940	0.000	0.000	0.000	0.000
71	A	107	PHE	0	0.006	0.015	25.166	0.362	0.362	0.000	0.000	0.000	0.000
72	A	108	GLU	-1	-0.845	-0.949	24.890	10.552	10.552	0.000	0.000	0.000	0.000
73	A	109	ASP	-1	-0.823	-0.891	20.550	12.607	12.607	0.000	0.000	0.000	0.000
74	A	110	LEU	0	-0.039	-0.026	19.716	0.849	0.849	0.000	0.000	0.000	0.000
75	A	111	PRO	0	0.003	0.013	18.700	-0.334	-0.334	0.000	0.000	0.000	0.000
76	A	112	ILE	0	0.028	0.004	20.950	-0.263	-0.263	0.000	0.000	0.000	0.000
77	A	113	ILE	0	-0.040	-0.019	19.837	0.079	0.079	0.000	0.000	0.000	0.000
78	A	114	HIS	0	0.069	0.038	23.825	-0.238	-0.238	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.797	0.866	23.528	-11.887	-11.887	0.000	0.000	0.000	0.000
80	A	116	ALA	0	-0.026	0.003	23.530	0.449	0.449	0.000	0.000	0.000	0.000
81	A	117	GLY	0	0.049	0.005	22.074	-0.405	-0.405	0.000	0.000	0.000	0.000
82	A	118	ASP	-1	-0.794	-0.854	19.994	13.258	13.258	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.008	-0.003	13.832	0.401	0.401	0.000	0.000	0.000	0.000
84	A	120	ILE	0	-0.038	-0.010	13.737	-0.507	-0.507	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.788	0.883	6.982	-25.157	-25.157	0.000	0.000	0.000	0.000
86	A	122	VAL	0	-0.006	-0.011	9.138	-1.800	-1.800	0.000	0.000	0.000	0.000
87	A	123	HIS	0	0.012	-0.001	5.869	1.214	1.214	0.000	0.000	0.000	0.000
88	A	124	ARG	1	0.970	0.956	7.858	-25.999	-25.999	0.000	0.000	0.000	0.000
89	A	125	ALA	0	0.028	0.042	9.432	-2.589	-2.589	0.000	0.000	0.000	0.000
90	A	126	THR	0	-0.024	-0.009	10.364	1.224	1.224	0.000	0.000	0.000	0.000
91	A	127	LEU	0	-0.013	-0.008	11.805	-0.495	-0.495	0.000	0.000	0.000	0.000
92	A	128	ARG	1	0.911	0.959	14.213	-15.274	-15.274	0.000	0.000	0.000	0.000
93	A	129	LEU	0	0.025	0.016	17.719	0.317	0.317	0.000	0.000	0.000	0.000
94	A	130	TYR	0	-0.013	-0.016	20.207	-0.511	-0.511	0.000	0.000	0.000	0.000
95	A	131	ASN	0	-0.023	-0.021	23.360	-0.190	-0.190	0.000	0.000	0.000	0.000
96	A	132	GLY	0	0.040	0.032	24.323	-0.263	-0.263	0.000	0.000	0.000	0.000
97	A	133	GLN	0	0.031	0.024	21.862	0.753	0.753	0.000	0.000	0.000	0.000
98	A	134	ARG	1	0.877	0.926	12.713	-20.004	-20.004	0.000	0.000	0.000	0.000
99	A	135	GLN	0	0.021	0.012	17.976	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	136	PHE	0	0.075	0.029	10.626	0.386	0.386	0.000	0.000	0.000	0.000
101	A	137	ASN	0	-0.034	-0.026	15.335	-0.893	-0.893	0.000	0.000	0.000	0.000
102	A	138	ALA	0	0.034	0.017	14.423	1.193	1.193	0.000	0.000	0.000	0.000
103	A	139	ASN	0	0.022	0.007	15.878	-1.472	-1.472	0.000	0.000	0.000	0.000
104	A	140	VAL	0	0.051	0.017	15.656	0.403	0.403	0.000	0.000	0.000	0.000
105	A	141	PHE	0	-0.052	-0.013	17.554	-0.248	-0.248	0.000	0.000	0.000	0.000
106	A	142	TYR	0	-0.020	-0.023	15.471	-0.603	-0.603	0.000	0.000	0.000	0.000
107	A	143	SER	0	-0.035	-0.022	13.601	0.595	0.595	0.000	0.000	0.000	0.000
108	A	144	SER	0	0.001	0.008	12.333	0.718	0.718	0.000	0.000	0.000	0.000
109	A	145	SER	0	-0.004	-0.008	11.392	-0.675	-0.675	0.000	0.000	0.000	0.000
110	A	146	TRP	0	-0.007	-0.005	11.572	1.576	1.576	0.000	0.000	0.000	0.000
111	A	147	ALA	0	0.018	0.004	12.172	-0.831	-0.831	0.000	0.000	0.000	0.000
112	A	148	LEU	0	-0.008	0.004	13.792	0.686	0.686	0.000	0.000	0.000	0.000
113	A	149	PHE	0	0.021	-0.003	11.906	-0.278	-0.278	0.000	0.000	0.000	0.000
114	A	150	SER	0	-0.013	-0.018	16.914	-0.185	-0.185	0.000	0.000	0.000	0.000
115	A	151	THR	0	-0.031	-0.038	19.684	0.717	0.717	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.755	-0.859	20.798	11.280	11.280	0.000	0.000	0.000	0.000
117	A	153	LYS	1	0.810	0.895	23.329	-10.023	-10.023	0.000	0.000	0.000	0.000
118	A	154	ARG	1	0.865	0.935	24.826	-9.821	-9.821	0.000	0.000	0.000	0.000
119	A	155	SER	0	0.018	-0.004	22.715	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	156	VAL	0	0.062	0.010	24.569	-0.342	-0.342	0.000	0.000	0.000	0.000
121	A	157	THR	0	0.014	0.005	26.251	-0.328	-0.328	0.000	0.000	0.000	0.000
122	A	158	GLN	0	0.058	0.051	24.353	0.074	0.074	0.000	0.000	0.000	0.000
123	A	159	GLU	-1	-0.879	-0.920	28.444	9.743	9.743	0.000	0.000	0.000	0.000
124	A	160	ILE	0	-0.030	-0.006	30.292	-0.306	-0.306	0.000	0.000	0.000	0.000
125	A	161	ASN	0	-0.063	-0.037	30.293	-0.421	-0.421	0.000	0.000	0.000	0.000
126	A	162	ASN	0	-0.024	-0.003	33.270	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	163	GLN	0	0.025	0.020	29.446	0.032	0.032	0.000	0.000	0.000	0.000
128	A	164	ASP	-1	-0.799	-0.892	29.661	10.169	10.169	0.000	0.000	0.000	0.000
129	A	165	ALA	0	-0.043	-0.031	24.454	0.118	0.118	0.000	0.000	0.000	0.000
130	A	166	VAL	0	0.002	0.001	24.948	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	167	SER	0	0.042	0.024	21.130	0.024	0.024	0.000	0.000	0.000	0.000
132	A	168	ASP	-1	-0.868	-0.932	19.506	13.749	13.749	0.000	0.000	0.000	0.000
133	A	169	THR	0	-0.027	-0.021	14.389	0.968	0.968	0.000	0.000	0.000	0.000
134	A	170	THR	0	-0.008	0.005	14.777	1.072	1.072	0.000	0.000	0.000	0.000
135	A	171	PRO	0	-0.053	-0.013	14.489	-0.276	-0.276	0.000	0.000	0.000	0.000
136	A	172	PHE	0	0.017	-0.010	16.765	-0.510	-0.510	0.000	0.000	0.000	0.000
137	A	173	SER	0	-0.007	-0.006	18.461	-0.521	-0.521	0.000	0.000	0.000	0.000
138	A	174	PHE	0	0.014	-0.011	15.069	0.970	0.970	0.000	0.000	0.000	0.000
139	A	175	SER	0	0.012	0.022	15.306	-0.221	-0.221	0.000	0.000	0.000	0.000
140	A	176	SER	0	-0.054	-0.025	15.376	-0.384	-0.384	0.000	0.000	0.000	0.000
141	A	177	LYS	1	0.988	0.978	17.773	-11.885	-11.885	0.000	0.000	0.000	0.000
142	A	178	HIS	0	0.008	0.016	15.527	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	179	ALA	0	0.027	0.005	12.638	0.502	0.502	0.000	0.000	0.000	0.000
144	A	180	THR	0	0.021	0.030	9.792	-1.042	-1.042	0.000	0.000	0.000	0.000
145	A	181	ILE	0	0.001	-0.004	9.330	1.323	1.323	0.000	0.000	0.000	0.000
146	A	182	GLU	-1	-0.849	-0.919	7.197	23.711	23.711	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.968	0.965	9.281	-17.285	-17.285	0.000	0.000	0.000	0.000
148	A	184	ASN	0	0.056	0.031	7.102	-3.499	-3.499	0.000	0.000	0.000	0.000
149	A	185	GLU	-1	-0.724	-0.787	5.673	31.517	31.517	0.000	0.000	0.000	0.000
150	A	186	ILE	0	0.006	0.013	8.520	-1.319	-1.319	0.000	0.000	0.000	0.000
151	A	187	SER	0	-0.038	-0.022	10.396	-1.129	-1.129	0.000	0.000	0.000	0.000
152	A	188	ILE	0	0.031	0.016	6.458	-1.528	-1.528	0.000	0.000	0.000	0.000
153	A	189	LEU	0	0.023	0.022	11.033	-1.554	-1.554	0.000	0.000	0.000	0.000
154	A	190	GLN	0	-0.015	-0.016	12.856	-2.177	-2.177	0.000	0.000	0.000	0.000
155	A	191	ASN	0	0.014	0.004	13.457	-2.522	-2.522	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.020	0.021	12.732	-0.916	-0.916	0.000	0.000	0.000	0.000
157	A	193	ARG	1	0.842	0.906	15.593	-16.404	-16.404	0.000	0.000	0.000	0.000
158	A	194	LYS	1	0.876	0.947	18.059	-17.349	-17.349	0.000	0.000	0.000	0.000
159	A	195	TRP	0	0.064	0.031	17.678	-0.481	-0.481	0.000	0.000	0.000	0.000
160	A	196	ALA	0	0.027	0.016	18.881	-0.627	-0.627	0.000	0.000	0.000	0.000
161	A	197	ASN	0	0.004	0.005	20.640	-1.162	-1.162	0.000	0.000	0.000	0.000
162	A	198	GLN	0	-0.002	0.027	22.520	-0.106	-0.106	0.000	0.000	0.000	0.000
163	A	199	TYR	0	-0.021	-0.004	22.154	-0.515	-0.515	0.000	0.000	0.000	0.000
164	A	200	PHE	0	0.055	0.007	22.360	-0.475	-0.475	0.000	0.000	0.000	0.000
165	A	201	SER	0	-0.053	-0.022	26.274	-0.545	-0.545	0.000	0.000	0.000	0.000
166	A	202	SER	0	-0.077	-0.049	26.838	-0.353	-0.353	0.000	0.000	0.000	0.000
167	A	203	TYR	0	0.015	-0.001	25.607	-0.324	-0.324	0.000	0.000	0.000	0.000
168	A	204	SER	0	-0.072	-0.070	28.888	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	205	VAL	0	-0.015	-0.005	24.651	-0.136	-0.136	0.000	0.000	0.000	0.000
170	A	206	ILE	0	-0.042	-0.003	27.243	0.170	0.170	0.000	0.000	0.000	0.000
171	A	207	SER	0	0.073	0.019	29.716	-0.246	-0.246	0.000	0.000	0.000	0.000
172	A	208	SER	0	-0.018	-0.032	31.545	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	209	ASP	-1	-0.857	-0.902	30.145	10.085	10.085	0.000	0.000	0.000	0.000
174	A	210	MET	0	-0.067	-0.021	27.187	0.208	0.208	0.000	0.000	0.000	0.000
175	A	211	TYR	0	-0.038	-0.016	31.905	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	212	THR	0	-0.009	0.004	35.052	-0.163	-0.163	0.000	0.000	0.000	0.000
177	A	213	ALA	0	0.002	-0.002	38.835	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	214	LEU	0	0.038	0.010	41.702	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	215	ASN	0	-0.086	-0.047	43.849	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	216	LYS	1	0.923	0.956	43.372	-6.883	-6.883	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.062	0.048	43.374	0.039	0.039	0.000	0.000	0.000	0.000
182	A	218	GLN	0	-0.017	-0.010	44.398	0.034	0.034	0.000	0.000	0.000	0.000
183	A	219	ALA	0	-0.023	-0.009	46.170	-0.135	-0.135	0.000	0.000	0.000	0.000
184	A	220	GLN	0	-0.052	-0.015	41.104	0.152	0.152	0.000	0.000	0.000	0.000
185	A	221	LYS	1	0.938	0.956	42.357	-7.126	-7.126	0.000	0.000	0.000	0.000
186	A	222	GLY	0	0.036	0.014	41.078	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	223	ASP	-1	-0.830	-0.880	35.258	8.711	8.711	0.000	0.000	0.000	0.000
188	A	224	PHE	0	-0.029	-0.004	36.494	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	225	ASP	-1	-0.771	-0.869	31.872	9.569	9.569	0.000	0.000	0.000	0.000
190	A	226	VAL	0	0.005	-0.006	34.990	-0.193	-0.193	0.000	0.000	0.000	0.000
191	A	227	VAL	0	-0.022	-0.007	33.267	0.230	0.230	0.000	0.000	0.000	0.000
192	A	228	ALA	0	-0.020	-0.010	35.972	-0.227	-0.227	0.000	0.000	0.000	0.000
193	A	229	LYS	1	0.797	0.897	37.504	-7.143	-7.143	0.000	0.000	0.000	0.000
194	A	230	ILE	0	0.001	-0.002	37.449	-0.174	-0.174	0.000	0.000	0.000	0.000
195	A	231	LEU	0	-0.021	-0.014	40.844	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	232	GLN	0	0.002	-0.009	44.436	-0.163	-0.163	0.000	0.000	0.000	0.000
197	A	233	VAL	0	-0.039	-0.002	40.533	0.063	0.063	0.000	0.000	0.000	0.000
198	A	234	HIS	0	-0.015	-0.005	43.718	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.867	-0.937	44.735	6.812	6.812	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.054	-0.019	46.229	-0.143	-0.143	0.000	0.000	0.000	0.000
201	A	237	ASP	-1	-0.750	-0.846	45.853	6.533	6.533	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.806	-0.894	46.250	6.322	6.322	0.000	0.000	0.000	0.000
203	A	239	TYR	0	-0.097	-0.058	42.413	0.211	0.211	0.000	0.000	0.000	0.000
204	A	240	THR	0	-0.138	-0.098	41.340	0.287	0.287	0.000	0.000	0.000	0.000
205	A	241	ASN	0	0.073	0.030	40.747	-0.227	-0.227	0.000	0.000	0.000	0.000
206	A	242	GLU	-1	-0.804	-0.888	42.716	6.470	6.470	0.000	0.000	0.000	0.000
207	A	243	LEU	0	-0.050	-0.028	38.282	0.034	0.034	0.000	0.000	0.000	0.000
208	A	244	LYS	1	0.815	0.898	42.883	-6.278	-6.278	0.000	0.000	0.000	0.000
209	A	245	LEU	0	-0.020	-0.014	39.628	0.155	0.155	0.000	0.000	0.000	0.000
210	A	246	LYS	1	0.850	0.914	42.550	-6.687	-6.687	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.692	-0.823	40.742	7.535	7.535	0.000	0.000	0.000	0.000
212	A	248	ALA	0	0.012	-0.005	41.286	-0.165	-0.165	0.000	0.000	0.000	0.000
213	A	249	SER	0	-0.100	-0.062	43.049	-0.177	-0.177	0.000	0.000	0.000	0.000
214	A	250	GLY	0	0.015	0.004	45.305	-0.165	-0.165	0.000	0.000	0.000	0.000
215	A	251	GLN	0	-0.038	-0.024	46.657	-0.118	-0.118	0.000	0.000	0.000	0.000
216	A	252	VAL	0	0.014	0.007	46.318	0.144	0.144	0.000	0.000	0.000	0.000
217	A	253	PHE	0	-0.017	-0.019	44.497	-0.105	-0.105	0.000	0.000	0.000	0.000
218	A	254	TYR	0	0.018	0.011	45.198	0.030	0.030	0.000	0.000	0.000	0.000
219	A	255	THR	0	-0.012	-0.022	39.912	0.084	0.084	0.000	0.000	0.000	0.000
220	A	256	LEU	0	0.049	0.028	42.123	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	257	SER	0	0.002	-0.001	37.836	0.273	0.273	0.000	0.000	0.000	0.000
222	A	258	LEU	0	0.024	0.005	37.030	-0.100	-0.100	0.000	0.000	0.000	0.000
223	A	259	LYS	1	0.776	0.884	36.995	-6.596	-6.596	0.000	0.000	0.000	0.000
224	A	260	LEU	0	0.002	-0.003	34.258	0.159	0.159	0.000	0.000	0.000	0.000
225	A	261	LYS	1	0.772	0.902	31.910	-8.819	-8.819	0.000	0.000	0.000	0.000
226	A	262	PHE	0	-0.027	-0.030	31.277	0.390	0.390	0.000	0.000	0.000	0.000
227	A	263	PRO	0	0.072	0.050	32.172	-0.169	-0.169	0.000	0.000	0.000	0.000
228	A	264	HIS	0	-0.034	-0.031	29.987	-0.321	-0.321	0.000	0.000	0.000	0.000
229	A	265	VAL	0	-0.004	0.013	33.166	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	266	ARG	1	0.894	0.931	35.799	-8.357	-8.357	0.000	0.000	0.000	0.000
231	A	267	THR	0	0.043	0.006	38.492	0.111	0.111	0.000	0.000	0.000	0.000
232	A	268	GLY	0	-0.016	0.003	40.828	0.016	0.016	0.000	0.000	0.000	0.000
233	A	269	GLU	-1	-0.763	-0.843	32.874	9.213	9.213	0.000	0.000	0.000	0.000
234	A	270	VAL	0	-0.063	-0.033	34.583	-0.194	-0.194	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.012	-0.010	32.801	0.288	0.288	0.000	0.000	0.000	0.000
236	A	272	ARG	1	0.769	0.857	28.609	-10.427	-10.427	0.000	0.000	0.000	0.000
237	A	273	ILE	0	0.000	0.005	31.995	0.145	0.145	0.000	0.000	0.000	0.000
238	A	274	ARG	1	0.843	0.910	25.985	-10.915	-10.915	0.000	0.000	0.000	0.000
239	A	275	SER	0	-0.075	-0.064	31.435	0.118	0.118	0.000	0.000	0.000	0.000
240	A	276	ALA	0	0.054	0.028	34.330	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	277	THR	0	-0.002	0.001	38.082	0.039	0.039	0.000	0.000	0.000	0.000
242	A	278	TYR	0	0.032	0.025	41.451	-0.085	-0.085	0.000	0.000	0.000	0.000
243	A	279	ASP	-1	-0.793	-0.879	44.847	6.365	6.365	0.000	0.000	0.000	0.000
244	A	280	GLU	-1	-0.973	-0.995	47.420	6.239	6.239	0.000	0.000	0.000	0.000
245	A	281	THR	0	-0.050	-0.024	50.177	-0.170	-0.170	0.000	0.000	0.000	0.000
246	A	282	SER	0	-0.052	-0.022	49.926	-0.122	-0.122	0.000	0.000	0.000	0.000
247	A	283	THR	0	-0.029	-0.028	52.367	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	284	GLN	0	-0.042	-0.034	55.518	0.014	0.014	0.000	0.000	0.000	0.000
249	A	285	LYS	1	0.762	0.868	49.935	-6.165	-6.165	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.898	0.966	48.403	-6.169	-6.169	0.000	0.000	0.000	0.000
251	A	287	VAL	0	0.050	0.012	45.785	0.083	0.083	0.000	0.000	0.000	0.000
252	A	288	LEU	0	-0.033	-0.009	40.256	0.029	0.029	0.000	0.000	0.000	0.000
253	A	289	ILE	0	0.045	0.036	41.448	0.042	0.042	0.000	0.000	0.000	0.000
254	A	290	LEU	0	-0.005	-0.006	36.736	0.202	0.202	0.000	0.000	0.000	0.000
255	A	291	SER	0	0.046	0.026	35.391	-0.239	-0.239	0.000	0.000	0.000	0.000
256	A	292	HIS	0	-0.004	-0.012	33.587	0.100	0.100	0.000	0.000	0.000	0.000
257	A	293	TYR	0	-0.016	-0.023	30.281	0.192	0.192	0.000	0.000	0.000	0.000
258	A	294	SER	0	0.030	0.025	30.273	0.311	0.311	0.000	0.000	0.000	0.000
259	A	295	ASN	0	-0.029	-0.038	27.008	-0.252	-0.252	0.000	0.000	0.000	0.000
260	A	296	ILE	0	0.029	0.030	30.942	-0.142	-0.142	0.000	0.000	0.000	0.000
261	A	297	ILE	0	-0.034	0.006	26.483	0.193	0.193	0.000	0.000	0.000	0.000
262	A	298	THR	0	0.011	0.004	29.359	-0.079	-0.079	0.000	0.000	0.000	0.000
263	A	299	PHE	0	-0.003	-0.024	27.590	0.448	0.448	0.000	0.000	0.000	0.000
264	A	300	ILE	0	0.006	0.019	23.233	-0.271	-0.271	0.000	0.000	0.000	0.000
265	A	301	GLN	0	-0.058	-0.053	27.023	-0.489	-0.489	0.000	0.000	0.000	0.000
266	A	302	SER	0	-0.055	-0.039	25.848	-0.333	-0.333	0.000	0.000	0.000	0.000
267	A	303	SER	0	-0.036	-0.014	28.415	-0.068	-0.068	0.000	0.000	0.000	0.000
268	A	304	LYS	1	0.909	0.946	29.504	-10.132	-10.132	0.000	0.000	0.000	0.000
269	A	305	LEU	0	0.027	0.018	31.647	-0.326	-0.326	0.000	0.000	0.000	0.000
270	A	306	ALA	0	0.027	0.018	32.006	-0.308	-0.308	0.000	0.000	0.000	0.000
271	A	307	LYS	1	0.964	0.974	33.570	-9.369	-9.369	0.000	0.000	0.000	0.000
272	A	308	GLU	-1	-0.886	-0.929	35.439	8.235	8.235	0.000	0.000	0.000	0.000
273	A	309	LEU	0	0.016	-0.001	36.357	-0.294	-0.294	0.000	0.000	0.000	0.000
274	A	310	ARG	1	0.856	0.912	31.814	-9.365	-9.365	0.000	0.000	0.000	0.000
275	A	311	ALA	0	-0.027	0.006	39.301	-0.205	-0.205	0.000	0.000	0.000	0.000
276	A	312	LYS	1	0.845	0.895	40.117	-8.021	-8.021	0.000	0.000	0.000	0.000
277	A	313	ILE	0	-0.020	0.018	40.332	-0.155	-0.155	0.000	0.000	0.000	0.000
278	A	314	GLN	0	0.030	0.013	43.976	0.101	0.101	0.000	0.000	0.000	0.000
279	A	315	ASP	-1	-0.721	-0.860	46.701	6.294	6.294	0.000	0.000	0.000	0.000
280	A	316	ASP	-1	-0.850	-0.897	48.988	6.104	6.104	0.000	0.000	0.000	0.000
281	A	317	HIS	0	0.022	0.035	51.702	-0.216	-0.216	0.000	0.000	0.000	0.000
282	A	318	SER	0	-0.036	-0.033	53.523	-0.116	-0.116	0.000	0.000	0.000	0.000
283	A	319	VAL	0	0.016	0.003	51.556	-0.123	-0.123	0.000	0.000	0.000	0.000
284	A	320	GLU	-1	-0.743	-0.863	51.663	5.940	5.940	0.000	0.000	0.000	0.000
285	A	321	VAL	0	0.009	0.003	55.876	-0.123	-0.123	0.000	0.000	0.000	0.000
286	A	322	ALA	0	-0.049	-0.022	58.091	-0.120	-0.120	0.000	0.000	0.000	0.000
287	A	323	SER	0	-0.079	-0.048	57.189	-0.076	-0.076	0.000	0.000	0.000	0.000
288	A	324	LEU	0	0.022	-0.003	59.300	-0.087	-0.087	0.000	0.000	0.000	0.000
289	A	325	LYS	1	0.930	0.972	61.540	-5.000	-5.000	0.000	0.000	0.000	0.000
290	A	326	LYS	1	0.951	0.988	59.643	-5.278	-5.278	0.000	0.000	0.000	0.000
291	A	327	ASN	0	0.028	0.013	63.434	0.069	0.069	0.000	0.000	0.000	0.000
292	A	328	VAL	0	0.038	0.020	60.505	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	329	SER	0	0.014	0.028	56.933	0.045	0.045	0.000	0.000	0.000	0.000
294	A	330	LEU	0	0.046	0.014	54.549	0.009	0.009	0.000	0.000	0.000	0.000
295	A	331	ASN	0	-0.016	-0.009	52.678	0.237	0.237	0.000	0.000	0.000	0.000
296	A	332	ALA	0	0.053	0.038	50.892	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	333	VAL	0	0.001	-0.003	52.391	0.093	0.093	0.000	0.000	0.000	0.000
298	A	334	VAL	0	0.028	0.016	50.583	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	335	LEU	0	-0.022	-0.017	53.924	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	336	THR	0	-0.059	-0.057	55.320	-0.098	-0.098	0.000	0.000	0.000	0.000
301	A	337	GLU	-1	-0.871	-0.917	52.967	5.819	5.819	0.000	0.000	0.000	0.000
302	A	338	VAL	0	0.010	0.014	51.077	-0.127	-0.127	0.000	0.000	0.000	0.000
303	A	339	ASP	-1	-0.804	-0.891	52.268	5.835	5.835	0.000	0.000	0.000	0.000
304	A	340	LYS	1	0.880	0.901	49.705	-5.696	-5.696	0.000	0.000	0.000	0.000
305	A	341	LYS	1	0.776	0.888	48.697	-5.475	-5.475	0.000	0.000	0.000	0.000
306	A	342	HIS	0	0.006	-0.012	48.799	0.151	0.151	0.000	0.000	0.000	0.000
307	A	343	ALA	0	-0.015	0.005	46.647	0.054	0.054	0.000	0.000	0.000	0.000
308	A	344	ALA	0	-0.001	-0.005	42.510	0.094	0.094	0.000	0.000	0.000	0.000
309	A	345	LEU	0	-0.016	0.005	43.378	0.120	0.120	0.000	0.000	0.000	0.000
310	A	346	PRO	0	0.010	-0.001	42.453	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	347	SER	0	-0.016	-0.006	44.460	-0.106	-0.106	0.000	0.000	0.000	0.000
312	A	348	THR	0	-0.021	0.000	45.524	0.112	0.112	0.000	0.000	0.000	0.000
313	A	349	SER	0	0.003	0.008	47.949	-0.125	-0.125	0.000	0.000	0.000	0.000
314	A	350	LEU	0	0.018	-0.010	49.500	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	351	GLN	0	-0.031	-0.019	50.163	-0.062	-0.062	0.000	0.000	0.000	0.000
316	A	352	ASP	-1	-0.785	-0.916	47.737	6.300	6.300	0.000	0.000	0.000	0.000
317	A	353	LEU	0	-0.027	-0.007	50.862	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	354	PHE	0	-0.021	-0.005	53.643	-0.123	-0.123	0.000	0.000	0.000	0.000
319	A	355	HIS	0	-0.044	-0.006	53.816	-0.106	-0.106	0.000	0.000	0.000	0.000
320	A	356	HIS	0	0.033	0.024	49.385	-0.059	-0.059	0.000	0.000	0.000	0.000
321	A	357	ALA	0	0.002	0.000	52.053	0.042	0.042	0.000	0.000	0.000	0.000
322	A	358	ASP	-1	-0.817	-0.867	53.311	5.320	5.320	0.000	0.000	0.000	0.000
323	A	359	SER	0	-0.082	-0.047	52.913	-0.080	-0.080	0.000	0.000	0.000	0.000
324	A	360	ASP	-1	-0.778	-0.883	46.722	6.559	6.559	0.000	0.000	0.000	0.000
325	A	361	LYS	1	0.791	0.864	44.072	-6.755	-6.755	0.000	0.000	0.000	0.000
326	A	362	GLU	-1	-0.861	-0.908	43.878	6.797	6.797	0.000	0.000	0.000	0.000
327	A	363	LEU	0	-0.056	-0.031	47.177	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	364	GLN	0	-0.037	-0.026	49.852	-0.036	-0.036	0.000	0.000	0.000	0.000
329	A	365	ALA	0	-0.045	-0.003	49.160	-0.098	-0.098	0.000	0.000	0.000	0.000
330	A	366	GLN	0	-0.047	-0.009	47.835	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	367	ASP	-1	-0.823	-0.885	51.870	5.568	5.568	0.000	0.000	0.000	0.000
332	A	368	THR	0	-0.074	-0.067	52.434	-0.128	-0.128	0.000	0.000	0.000	0.000
333	A	369	PHE	0	0.023	0.016	50.362	0.112	0.112	0.000	0.000	0.000	0.000
334	A	370	ARG	1	0.788	0.872	46.303	-6.566	-6.566	0.000	0.000	0.000	0.000
335	A	371	THR	0	-0.034	-0.022	49.830	0.039	0.039	0.000	0.000	0.000	0.000
336	A	372	GLN	0	-0.013	-0.033	48.399	0.021	0.021	0.000	0.000	0.000	0.000
337	A	373	PHE	0	-0.002	0.006	51.988	-0.030	-0.030	0.000	0.000	0.000	0.000
338	A	374	TYR	0	0.009	-0.021	54.826	-0.042	-0.042	0.000	0.000	0.000	0.000
339	A	375	VAL	0	-0.008	-0.013	57.656	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	376	THR	0	-0.030	-0.020	61.159	-0.057	-0.057	0.000	0.000	0.000	0.000
341	A	377	LYS	1	0.883	0.928	63.417	-4.511	-4.511	0.000	0.000	0.000	0.000
342	A	378	ILE	0	0.002	0.012	65.771	0.058	0.058	0.000	0.000	0.000	0.000
343	A	379	GLU	-1	-0.847	-0.893	68.112	4.355	4.355	0.000	0.000	0.000	0.000
344	A	380	PRO	0	0.029	-0.011	70.337	0.039	0.039	0.000	0.000	0.000	0.000
345	A	381	SER	0	0.040	0.024	72.831	0.037	0.037	0.000	0.000	0.000	0.000
346	A	382	ASP	-1	-0.837	-0.887	74.425	3.993	3.993	0.000	0.000	0.000	0.000
347	A	383	VAL	0	0.101	0.037	72.532	0.002	0.002	0.000	0.000	0.000	0.000
348	A	384	LYS	1	0.808	0.879	74.703	-3.938	-3.938	0.000	0.000	0.000	0.000
349	A	385	GLU	-1	-0.798	-0.882	76.959	3.922	3.922	0.000	0.000	0.000	0.000
350	A	386	TRP	0	0.019	0.002	68.532	0.036	0.036	0.000	0.000	0.000	0.000
351	A	387	VAL	0	-0.018	-0.001	72.641	0.054	0.054	0.000	0.000	0.000	0.000
352	A	388	LYS	1	0.836	0.924	74.981	-4.203	-4.203	0.000	0.000	0.000	0.000
353	A	389	GLY	0	0.062	0.053	76.832	0.035	0.035	0.000	0.000	0.000	0.000
354	A	390	TYR	0	-0.004	-0.026	73.341	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	391	ASP	-1	-0.734	-0.843	78.033	3.853	3.853	0.000	0.000	0.000	0.000
356	A	392	ARG	1	0.833	0.872	71.818	-4.274	-4.274	0.000	0.000	0.000	0.000
357	A	393	LYS	1	0.858	0.923	77.013	-3.761	-3.761	0.000	0.000	0.000	0.000
358	A	394	THR	0	-0.027	-0.013	79.794	-0.031	-0.031	0.000	0.000	0.000	0.000
359	A	395	LYS	1	0.880	0.953	73.758	-4.218	-4.218	0.000	0.000	0.000	0.000
360	A	396	LYS	1	0.902	0.946	76.528	-4.024	-4.024	0.000	0.000	0.000	0.000
361	A	397	SER	0	0.025	0.013	75.624	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	398	SER	0	-0.056	-0.031	78.367	-0.056	-0.056	0.000	0.000	0.000	0.000
363	A	399	SER	0	0.009	-0.012	80.507	0.005	0.005	0.000	0.000	0.000	0.000
364	A	400	LEU	0	0.004	0.003	78.933	-0.048	-0.048	0.000	0.000	0.000	0.000
365	A	401	LYS	1	0.933	0.982	82.599	-3.746	-3.746	0.000	0.000	0.000	0.000
366	A	402	GLY	0	0.024	0.009	84.698	-0.029	-0.029	0.000	0.000	0.000	0.000
367	A	403	ALA	0	-0.048	-0.033	85.570	-0.035	-0.035	0.000	0.000	0.000	0.000
368	A	404	SER	0	0.013	0.004	86.506	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	405	GLY	0	0.006	0.021	83.246	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	406	LYS	1	0.955	0.967	82.793	-3.580	-3.580	0.000	0.000	0.000	0.000
371	A	407	GLY	0	-0.007	-0.001	80.846	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	408	ASP	-1	-0.823	-0.903	75.858	4.138	4.138	0.000	0.000	0.000	0.000
373	A	409	ASN	0	0.003	-0.003	76.399	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	410	ILE	0	-0.050	-0.017	71.959	0.052	0.052	0.000	0.000	0.000	0.000
375	A	411	PHE	0	0.053	0.014	69.141	-0.052	-0.052	0.000	0.000	0.000	0.000
376	A	412	GLN	0	-0.018	-0.007	70.491	-0.024	-0.024	0.000	0.000	0.000	0.000
377	A	413	VAL	0	0.020	0.019	67.157	-0.051	-0.051	0.000	0.000	0.000	0.000
378	A	414	GLN	0	-0.045	-0.042	66.573	0.069	0.069	0.000	0.000	0.000	0.000
379	A	415	PHE	0	0.016	0.016	62.440	-0.053	-0.053	0.000	0.000	0.000	0.000
380	A	416	LEU	0	-0.002	-0.002	63.641	0.021	0.021	0.000	0.000	0.000	0.000
381	A	417	VAL	0	-0.023	-0.002	58.007	-0.012	-0.012	0.000	0.000	0.000	0.000
382	A	418	LYS	1	0.846	0.925	56.782	-5.301	-5.301	0.000	0.000	0.000	0.000
383	A	419	ASP	-1	-0.697	-0.848	50.979	6.067	6.067	0.000	0.000	0.000	0.000
384	A	420	ALA	0	0.072	0.042	49.253	-0.071	-0.071	0.000	0.000	0.000	0.000
385	A	421	SER	0	-0.007	-0.019	48.759	-0.073	-0.073	0.000	0.000	0.000	0.000
386	A	422	THR	0	-0.010	-0.012	50.210	-0.078	-0.078	0.000	0.000	0.000	0.000
387	A	423	GLN	0	-0.008	0.025	53.232	-0.094	-0.094	0.000	0.000	0.000	0.000
388	A	424	LEU	0	0.034	0.015	52.211	-0.110	-0.110	0.000	0.000	0.000	0.000
389	A	425	ASN	0	0.027	0.030	55.743	-0.141	-0.141	0.000	0.000	0.000	0.000
390	A	426	ASN	0	-0.020	-0.020	58.071	-0.029	-0.029	0.000	0.000	0.000	0.000
391	A	427	ASN	0	-0.040	-0.006	58.288	-0.158	-0.158	0.000	0.000	0.000	0.000
392	A	428	THR	0	0.011	-0.001	60.421	0.072	0.072	0.000	0.000	0.000	0.000
393	A	429	TYR	0	-0.033	-0.009	57.056	-0.078	-0.078	0.000	0.000	0.000	0.000
394	A	430	ARG	1	0.923	0.963	61.103	-4.601	-4.601	0.000	0.000	0.000	0.000
395	A	431	VAL	0	0.030	0.027	58.369	0.034	0.034	0.000	0.000	0.000	0.000
396	A	432	LEU	0	-0.035	-0.018	61.626	-0.066	-0.066	0.000	0.000	0.000	0.000
397	A	433	LEU	0	0.008	0.008	63.096	0.079	0.079	0.000	0.000	0.000	0.000
398	A	434	TYR	0	-0.033	-0.012	65.360	-0.108	-0.108	0.000	0.000	0.000	0.000
399	A	435	THR	0	0.034	0.019	66.201	0.019	0.019	0.000	0.000	0.000	0.000
400	A	436	GLN	0	-0.056	-0.034	67.441	-0.045	-0.045	0.000	0.000	0.000	0.000
401	A	437	ASP	-1	-0.828	-0.894	66.517	4.539	4.539	0.000	0.000	0.000	0.000
402	A	438	GLY	0	0.001	0.004	66.098	0.060	0.060	0.000	0.000	0.000	0.000
403	A	439	LEU	0	-0.026	-0.010	61.140	0.044	0.044	0.000	0.000	0.000	0.000
404	A	440	GLY	0	0.101	0.044	62.180	-0.053	-0.053	0.000	0.000	0.000	0.000
405	A	441	ALA	0	-0.041	-0.023	63.046	-0.035	-0.035	0.000	0.000	0.000	0.000
406	A	442	ASN	0	-0.025	-0.016	60.639	-0.075	-0.075	0.000	0.000	0.000	0.000
407	A	443	PHE	0	0.047	0.033	59.495	0.021	0.021	0.000	0.000	0.000	0.000
408	A	444	PHE	0	0.043	0.004	62.799	0.058	0.058	0.000	0.000	0.000	0.000
409	A	445	ASN	0	-0.094	-0.050	61.682	0.003	0.003	0.000	0.000	0.000	0.000
410	A	446	VAL	0	0.019	0.014	65.545	-0.047	-0.047	0.000	0.000	0.000	0.000
411	A	447	LYS	1	0.947	0.975	69.329	-4.295	-4.295	0.000	0.000	0.000	0.000
412	A	448	ALA	0	0.019	0.017	71.211	-0.039	-0.039	0.000	0.000	0.000	0.000
413	A	449	ASP	-1	-0.823	-0.911	73.311	3.983	3.983	0.000	0.000	0.000	0.000
414	A	450	ASN	0	-0.011	-0.019	77.064	0.021	0.021	0.000	0.000	0.000	0.000
415	A	451	LEU	0	0.050	0.043	74.276	-0.039	-0.039	0.000	0.000	0.000	0.000
416	A	452	HIS	0	0.002	-0.006	78.774	-0.041	-0.041	0.000	0.000	0.000	0.000
417	A	453	LYS	1	0.885	0.953	82.290	-3.754	-3.754	0.000	0.000	0.000	0.000
418	A	454	ASN	0	-0.021	-0.020	77.901	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	455	ALA	0	0.019	0.005	79.400	0.023	0.023	0.000	0.000	0.000	0.000
420	A	456	ASP	-1	-0.855	-0.928	76.074	4.097	4.097	0.000	0.000	0.000	0.000
421	A	457	ALA	0	-0.007	-0.010	73.879	0.063	0.063	0.000	0.000	0.000	0.000
422	A	458	ARG	1	0.853	0.922	73.670	-3.889	-3.889	0.000	0.000	0.000	0.000
423	A	459	LYS	1	0.816	0.895	74.462	-4.049	-4.049	0.000	0.000	0.000	0.000
424	A	460	LYS	1	0.989	1.010	65.583	-4.702	-4.702	0.000	0.000	0.000	0.000
425	A	461	LEU	0	-0.037	-0.014	69.204	0.084	0.084	0.000	0.000	0.000	0.000
426	A	462	GLU	-1	-0.810	-0.909	70.311	4.155	4.155	0.000	0.000	0.000	0.000
427	A	463	ASP	-1	-0.862	-0.930	68.653	4.509	4.509	0.000	0.000	0.000	0.000
428	A	464	SER	0	-0.079	-0.068	66.167	0.098	0.098	0.000	0.000	0.000	0.000
429	A	465	ALA	0	-0.031	-0.009	66.021	0.068	0.068	0.000	0.000	0.000	0.000
430	A	466	GLU	-1	-0.931	-0.952	67.147	4.575	4.575	0.000	0.000	0.000	0.000
431	A	467	LEU	0	-0.005	0.006	61.972	0.075	0.075	0.000	0.000	0.000	0.000
432	A	468	LEU	0	-0.022	-0.024	61.249	0.093	0.093	0.000	0.000	0.000	0.000
433	A	469	THR	0	-0.051	-0.030	62.043	0.039	0.039	0.000	0.000	0.000	0.000
434	A	470	LYS	1	0.822	0.942	61.722	-5.039	-5.039	0.000	0.000	0.000	0.000
435	A	471	PHE	0	0.033	0.003	56.705	0.066	0.066	0.000	0.000	0.000	0.000
436	A	472	ASN	0	-0.036	-0.034	54.700	0.071	0.071	0.000	0.000	0.000	0.000
437	A	473	SER	0	-0.020	0.005	56.338	0.101	0.101	0.000	0.000	0.000	0.000
438	A	474	TYR	0	-0.038	-0.032	53.774	0.007	0.007	0.000	0.000	0.000	0.000
439	A	475	VAL	0	-0.035	-0.016	55.264	-0.055	-0.055	0.000	0.000	0.000	0.000
440	A	476	ASP	-1	-0.762	-0.834	50.414	6.253	6.253	0.000	0.000	0.000	0.000
441	A	477	ALA	0	0.012	-0.003	52.844	-0.105	-0.105	0.000	0.000	0.000	0.000
442	A	478	VAL	0	0.013	0.010	51.785	0.107	0.107	0.000	0.000	0.000	0.000
443	A	479	VAL	0	-0.028	-0.016	54.327	-0.139	-0.139	0.000	0.000	0.000	0.000
444	A	480	GLU	-1	-0.738	-0.850	55.628	5.235	5.235	0.000	0.000	0.000	0.000
445	A	481	ARG	1	0.838	0.889	55.981	-5.510	-5.510	0.000	0.000	0.000	0.000
446	A	482	ARG	1	0.758	0.850	58.801	-4.922	-4.922	0.000	0.000	0.000	0.000
447	A	483	ASN	0	-0.030	-0.023	62.492	-0.039	-0.039	0.000	0.000	0.000	0.000
448	A	484	GLY	0	0.053	0.031	61.563	-0.068	-0.068	0.000	0.000	0.000	0.000
449	A	485	PHE	0	-0.047	-0.011	61.638	0.020	0.020	0.000	0.000	0.000	0.000
450	A	486	TYR	0	0.019	-0.007	55.868	0.047	0.047	0.000	0.000	0.000	0.000
451	A	487	LEU	0	-0.044	-0.022	60.262	-0.068	-0.068	0.000	0.000	0.000	0.000
452	A	488	ILE	0	0.029	0.012	58.452	0.084	0.084	0.000	0.000	0.000	0.000
453	A	489	LYS	1	0.815	0.879	55.965	-5.562	-5.562	0.000	0.000	0.000	0.000
454	A	490	ASP	-1	-0.809	-0.871	55.482	5.582	5.582	0.000	0.000	0.000	0.000
455	A	491	THR	0	0.031	0.006	55.703	0.139	0.139	0.000	0.000	0.000	0.000
456	A	492	LYS	1	0.798	0.908	57.400	-5.539	-5.539	0.000	0.000	0.000	0.000
457	A	493	LEU	0	0.038	0.017	58.110	0.100	0.100	0.000	0.000	0.000	0.000
458	A	494	ILE	0	-0.002	0.002	54.943	-0.021	-0.021	0.000	0.000	0.000	0.000
459	A	495	TYR	0	-0.060	-0.034	55.311	-0.156	-0.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLU)