FMO DATABASE

FMODB ID: 6Y5ZZ

Calculation Name: 4I5S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I5S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DT64

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5528335.699582
FMO2-HF: Nuclear repulsion	5372968.37951
FMO2-HF: Total energy	-155367.320071
FMO2-MP2: Total energy	-155823.838459

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:ASN)

Summations of interaction energy for fragment #1(A:37:ASN)

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.
-21.398	-14.579	4.612	-4.542	-6.889	0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.013

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	ASN	0	-0.040	-0.018	2.791	-7.734	-3.959	0.632	-1.880	-2.527	0.019
4	A	40	GLN	0	0.105	0.045	1.985	-10.341	-8.103	3.959	-2.539	-3.658	-0.003
5	A	41	VAL	0	0.069	0.042	3.507	0.326	0.705	0.018	-0.063	-0.333	0.000
6	A	42	LYS	1	0.947	0.981	6.057	-0.262	-0.262	0.000	0.000	0.000	0.000
7	A	43	GLN	0	-0.012	-0.010	6.461	-0.327	-0.327	0.000	0.000	0.000	0.000
8	A	44	LEU	0	0.039	0.025	7.511	0.224	0.224	0.000	0.000	0.000	0.000
9	A	45	ASN	0	0.017	-0.003	9.451	0.238	0.238	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.037	-0.009	11.087	0.159	0.159	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.868	0.958	12.109	1.254	1.254	0.000	0.000	0.000	0.000
12	A	48	VAL	0	0.040	0.010	13.345	0.115	0.115	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.942	0.973	15.334	0.479	0.479	0.000	0.000	0.000	0.000
14	A	50	SER	0	-0.040	-0.019	16.730	0.089	0.089	0.000	0.000	0.000	0.000
15	A	51	LEU	0	0.018	-0.002	18.069	0.047	0.047	0.000	0.000	0.000	0.000
16	A	52	ILE	0	-0.064	-0.010	18.425	0.057	0.057	0.000	0.000	0.000	0.000
17	A	53	THR	0	-0.093	-0.044	21.339	0.032	0.032	0.000	0.000	0.000	0.000
18	A	54	GLY	0	0.019	0.014	23.382	0.029	0.029	0.000	0.000	0.000	0.000
19	A	55	HIS	0	-0.031	0.001	19.880	0.032	0.032	0.000	0.000	0.000	0.000
20	A	56	TYR	0	0.026	-0.006	20.602	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	57	THR	0	-0.014	-0.020	16.106	0.017	0.017	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.871	-0.914	16.989	-0.747	-0.747	0.000	0.000	0.000	0.000
23	A	59	LYS	1	0.896	0.939	14.864	0.827	0.827	0.000	0.000	0.000	0.000
24	A	60	LEU	0	-0.020	0.003	8.952	0.020	0.020	0.000	0.000	0.000	0.000
25	A	61	LYS	1	0.946	0.965	10.154	1.888	1.888	0.000	0.000	0.000	0.000
26	A	62	VAL	0	-0.002	-0.001	8.597	-0.640	-0.640	0.000	0.000	0.000	0.000
27	A	63	GLU	-1	-0.982	-0.974	4.288	-4.136	-4.071	-0.001	-0.007	-0.057	0.000
28	A	64	ASP	-1	-0.850	-0.922	4.865	-1.222	-1.222	0.000	0.000	0.000	0.000
29	A	65	ASN	0	-0.083	-0.057	6.822	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	66	SER	0	-0.013	-0.022	4.280	1.051	1.154	-0.001	-0.008	-0.095	0.000
31	A	67	ASP	-1	-0.840	-0.919	7.317	-1.093	-1.093	0.000	0.000	0.000	0.000
32	A	68	LEU	0	-0.004	0.010	3.633	-0.263	-0.004	0.005	-0.045	-0.219	0.000
33	A	69	SER	0	-0.041	-0.023	6.311	-0.835	-0.835	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.872	-0.923	7.990	-0.842	-0.842	0.000	0.000	0.000	0.000
35	A	71	LEU	0	0.028	0.010	9.226	0.219	0.219	0.000	0.000	0.000	0.000
36	A	72	VAL	0	-0.067	-0.052	7.029	0.196	0.196	0.000	0.000	0.000	0.000
37	A	73	ASN	0	-0.037	-0.014	10.074	0.442	0.442	0.000	0.000	0.000	0.000
38	A	74	ASN	0	0.101	0.045	13.118	0.200	0.200	0.000	0.000	0.000	0.000
39	A	75	VAL	0	-0.013	-0.002	12.716	0.181	0.181	0.000	0.000	0.000	0.000
40	A	76	ASN	0	-0.080	-0.064	12.530	0.172	0.172	0.000	0.000	0.000	0.000
41	A	77	ASP	-1	-0.850	-0.925	15.723	-0.886	-0.886	0.000	0.000	0.000	0.000
42	A	78	LEU	0	-0.017	0.010	17.772	0.118	0.118	0.000	0.000	0.000	0.000
43	A	79	SER	0	0.006	-0.015	18.028	0.095	0.095	0.000	0.000	0.000	0.000
44	A	80	GLU	-1	-0.918	-0.984	19.626	-0.716	-0.716	0.000	0.000	0.000	0.000
45	A	81	VAL	0	0.003	0.008	21.931	0.074	0.074	0.000	0.000	0.000	0.000
46	A	82	PHE	0	-0.001	-0.004	23.197	0.052	0.052	0.000	0.000	0.000	0.000
47	A	83	ARG	1	0.868	0.950	23.830	0.506	0.506	0.000	0.000	0.000	0.000
48	A	84	LEU	0	0.003	0.004	25.602	0.043	0.043	0.000	0.000	0.000	0.000
49	A	85	THR	0	-0.057	-0.036	27.886	0.033	0.033	0.000	0.000	0.000	0.000
50	A	86	HIS	0	0.003	0.013	27.971	0.034	0.034	0.000	0.000	0.000	0.000
51	A	87	GLU	-1	-0.841	-0.934	29.117	-0.320	-0.320	0.000	0.000	0.000	0.000
52	A	88	ASN	0	-0.079	-0.034	31.565	0.038	0.038	0.000	0.000	0.000	0.000
53	A	89	LEU	0	0.049	0.030	33.213	0.020	0.020	0.000	0.000	0.000	0.000
54	A	90	ALA	0	-0.008	-0.011	34.129	0.020	0.020	0.000	0.000	0.000	0.000
55	A	91	GLN	0	0.011	0.017	35.541	0.018	0.018	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.957	-0.992	37.428	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	93	LYS	1	0.993	1.005	38.728	0.209	0.209	0.000	0.000	0.000	0.000
58	A	94	ASN	0	-0.012	-0.035	38.170	0.017	0.017	0.000	0.000	0.000	0.000
59	A	95	ARG	1	0.953	0.980	40.792	0.212	0.212	0.000	0.000	0.000	0.000
60	A	96	LEU	0	0.014	0.017	43.553	0.010	0.010	0.000	0.000	0.000	0.000
61	A	97	THR	0	-0.057	-0.028	43.027	0.007	0.007	0.000	0.000	0.000	0.000
62	A	98	SER	0	-0.044	-0.003	45.199	0.009	0.009	0.000	0.000	0.000	0.000
63	A	99	ILE	0	0.040	0.016	46.826	0.006	0.006	0.000	0.000	0.000	0.000
64	A	100	LEU	0	-0.019	-0.037	48.407	0.006	0.006	0.000	0.000	0.000	0.000
65	A	101	SER	0	-0.041	-0.008	48.851	0.006	0.006	0.000	0.000	0.000	0.000
66	A	102	TYR	0	-0.057	-0.039	48.253	0.003	0.003	0.000	0.000	0.000	0.000
67	A	103	MET	0	-0.072	-0.001	52.712	0.003	0.003	0.000	0.000	0.000	0.000
68	A	104	THR	0	0.017	0.005	55.010	0.000	0.000	0.000	0.000	0.000	0.000
69	A	105	ASP	-1	-0.836	-0.902	58.717	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	106	GLY	0	-0.001	0.006	57.929	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	107	VAL	0	-0.061	-0.045	54.628	0.001	0.001	0.000	0.000	0.000	0.000
72	A	108	LEU	0	0.029	0.011	54.752	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	109	ALA	0	0.012	0.004	52.366	0.001	0.001	0.000	0.000	0.000	0.000
74	A	110	THR	0	0.022	0.047	53.572	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	111	ASP	-1	-0.789	-0.880	51.768	-0.096	-0.096	0.000	0.000	0.000	0.000
76	A	112	ARG	1	0.919	0.936	51.759	0.096	0.096	0.000	0.000	0.000	0.000
77	A	113	SER	0	-0.093	-0.033	55.348	0.004	0.004	0.000	0.000	0.000	0.000
78	A	114	GLY	0	0.058	0.000	56.282	0.003	0.003	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.951	0.986	51.035	0.096	0.096	0.000	0.000	0.000	0.000
80	A	116	ILE	0	-0.001	-0.012	53.819	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	117	THR	0	-0.099	-0.052	49.692	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	118	VAL	0	-0.066	-0.048	48.589	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	119	ILE	0	0.052	0.020	51.096	0.003	0.003	0.000	0.000	0.000	0.000
84	A	120	ASN	0	0.041	0.040	51.957	0.000	0.000	0.000	0.000	0.000	0.000
85	A	121	ASP	-1	-0.877	-0.965	51.249	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	122	MET	0	-0.067	-0.004	54.126	0.005	0.005	0.000	0.000	0.000	0.000
87	A	123	ALA	0	0.080	0.026	56.694	0.004	0.004	0.000	0.000	0.000	0.000
88	A	124	GLN	0	-0.003	-0.002	52.444	0.004	0.004	0.000	0.000	0.000	0.000
89	A	125	LYS	1	0.929	0.961	55.916	0.100	0.100	0.000	0.000	0.000	0.000
90	A	126	GLN	0	0.049	0.023	59.921	0.002	0.002	0.000	0.000	0.000	0.000
91	A	127	LEU	0	-0.035	-0.030	59.475	0.003	0.003	0.000	0.000	0.000	0.000
92	A	128	ASN	0	0.005	0.018	61.814	0.001	0.001	0.000	0.000	0.000	0.000
93	A	129	VAL	0	-0.005	0.003	57.081	0.001	0.001	0.000	0.000	0.000	0.000
94	A	130	THR	0	0.044	0.025	53.624	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	131	ARG	1	0.939	0.950	48.057	0.120	0.120	0.000	0.000	0.000	0.000
96	A	132	GLU	-1	-1.005	-1.006	50.426	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	133	GLN	0	-0.015	-0.012	52.380	0.000	0.000	0.000	0.000	0.000	0.000
98	A	134	ALA	0	0.037	0.028	54.613	0.002	0.002	0.000	0.000	0.000	0.000
99	A	135	LEU	0	-0.091	-0.044	48.997	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	136	GLU	-1	-1.014	-0.993	52.980	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	137	CYS	0	0.047	0.027	55.161	0.003	0.003	0.000	0.000	0.000	0.000
102	A	138	ASN	0	-0.002	-0.019	57.315	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	139	ILE	0	-0.001	0.022	59.327	0.002	0.002	0.000	0.000	0.000	0.000
104	A	140	LEU	0	-0.019	-0.018	61.512	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	ASP	-1	-0.872	-0.924	62.360	-0.067	-0.067	0.000	0.000	0.000	0.000
106	A	142	ILE	0	-0.110	-0.056	62.623	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	LEU	0	-0.111	-0.058	66.070	0.001	0.001	0.000	0.000	0.000	0.000
108	A	144	ASP	-1	-0.888	-0.936	68.163	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	145	ASP	-1	-0.899	-0.953	69.924	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	146	ASP	-1	-1.003	-0.991	71.321	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	147	SER	0	0.014	0.009	68.777	0.001	0.001	0.000	0.000	0.000	0.000
112	A	148	TYR	0	-0.012	-0.010	64.604	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	149	THR	0	0.115	0.044	60.772	0.000	0.000	0.000	0.000	0.000	0.000
114	A	150	TYR	0	-0.024	-0.015	62.388	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	151	ASN	0	0.029	0.012	65.271	0.000	0.000	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.825	-0.890	63.487	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	153	LEU	0	-0.097	-0.055	58.886	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	154	ILE	0	-0.086	-0.026	63.082	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	155	THR	0	-0.058	-0.078	66.103	0.000	0.000	0.000	0.000	0.000	0.000
120	A	156	LYS	1	0.870	0.962	63.777	0.073	0.073	0.000	0.000	0.000	0.000
121	A	157	THR	0	-0.007	0.006	65.181	0.000	0.000	0.000	0.000	0.000	0.000
122	A	158	PRO	0	-0.048	-0.046	66.425	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	159	GLU	-1	-0.887	-0.944	67.943	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	160	ILE	0	0.031	-0.010	68.927	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	161	VAL	0	0.076	0.071	67.555	0.002	0.002	0.000	0.000	0.000	0.000
126	A	162	LEU	0	0.010	-0.012	70.523	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	163	THR	0	-0.044	-0.024	68.820	0.000	0.000	0.000	0.000	0.000	0.000
128	A	164	ARG	1	0.985	1.001	70.843	0.053	0.053	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.815	0.931	64.433	0.069	0.069	0.000	0.000	0.000	0.000
130	A	166	ASP	-1	-0.837	-0.913	65.938	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	167	GLU	-1	-0.972	-1.003	66.017	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	168	TYR	0	-0.052	-0.016	68.866	0.002	0.002	0.000	0.000	0.000	0.000
133	A	169	ASP	-1	-0.890	-0.963	72.479	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	170	GLU	-1	-1.040	-0.998	69.522	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	171	PHE	0	-0.033	-0.040	71.726	0.000	0.000	0.000	0.000	0.000	0.000
136	A	172	ILE	0	0.078	0.043	66.094	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	173	THR	0	-0.066	-0.037	70.301	0.001	0.001	0.000	0.000	0.000	0.000
138	A	174	LEU	0	0.030	0.021	64.567	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	175	ARG	1	0.893	0.956	67.228	0.070	0.070	0.000	0.000	0.000	0.000
140	A	176	ILE	0	0.036	0.019	63.053	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	177	ARG	1	0.890	0.959	63.573	0.079	0.079	0.000	0.000	0.000	0.000
142	A	178	PHE	0	0.024	0.019	61.127	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	179	ALA	0	-0.029	-0.022	58.799	0.001	0.001	0.000	0.000	0.000	0.000
144	A	180	LEU	0	-0.019	-0.009	57.935	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	181	ASN	0	0.001	0.007	51.884	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	182	ARG	1	0.897	0.942	52.777	0.084	0.084	0.000	0.000	0.000	0.000
147	A	183	ARG	1	0.981	1.007	45.107	0.133	0.133	0.000	0.000	0.000	0.000
148	A	184	GLU	-1	-0.868	-0.934	48.704	-0.125	-0.125	0.000	0.000	0.000	0.000
149	A	185	SER	0	-0.040	-0.020	51.008	0.004	0.004	0.000	0.000	0.000	0.000
150	A	186	GLY	0	-0.023	-0.012	52.787	0.005	0.005	0.000	0.000	0.000	0.000
151	A	187	PHE	0	-0.035	-0.026	50.574	0.003	0.003	0.000	0.000	0.000	0.000
152	A	188	ILE	0	0.031	0.022	53.569	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	189	SER	0	-0.012	-0.023	50.112	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	190	GLY	0	-0.005	-0.016	52.297	0.000	0.000	0.000	0.000	0.000	0.000
155	A	191	LEU	0	-0.004	0.009	54.861	0.000	0.000	0.000	0.000	0.000	0.000
156	A	192	ILE	0	-0.035	-0.016	53.277	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	193	ALA	0	0.037	0.024	57.030	0.002	0.002	0.000	0.000	0.000	0.000
158	A	194	VAL	0	-0.022	-0.009	58.402	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	195	LEU	0	0.030	-0.004	60.494	0.003	0.003	0.000	0.000	0.000	0.000
160	A	196	HIS	0	-0.083	-0.049	62.555	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	197	ASP	-1	-0.787	-0.888	64.929	-0.069	-0.069	0.000	0.000	0.000	0.000
162	A	198	ALA	0	-0.027	-0.025	66.919	0.000	0.000	0.000	0.000	0.000	0.000
163	A	199	THR	0	0.013	-0.002	69.837	0.003	0.003	0.000	0.000	0.000	0.000
164	A	200	GLU	-1	-0.942	-0.969	71.903	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	201	GLN	0	0.011	-0.002	72.346	0.001	0.001	0.000	0.000	0.000	0.000
166	A	202	GLU	-1	-0.927	-0.961	74.692	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	203	LYS	1	0.894	0.949	74.092	0.061	0.061	0.000	0.000	0.000	0.000
168	A	204	GLU	-1	-0.895	-0.955	77.052	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	205	GLU	-1	-0.862	-0.918	79.487	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.889	0.944	79.304	0.051	0.051	0.000	0.000	0.000	0.000
171	A	207	GLU	-1	-0.900	-0.947	82.310	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	208	ARG	1	0.907	0.942	80.332	0.054	0.054	0.000	0.000	0.000	0.000
173	A	209	ARG	1	0.910	0.949	82.516	0.049	0.049	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.013	-0.011	86.664	0.002	0.002	0.000	0.000	0.000	0.000
175	A	211	PHE	0	-0.012	0.001	88.509	0.001	0.001	0.000	0.000	0.000	0.000
176	A	212	VAL	0	0.033	0.008	90.204	0.001	0.001	0.000	0.000	0.000	0.000
177	A	213	SER	0	0.031	0.009	91.101	0.002	0.002	0.000	0.000	0.000	0.000
178	A	214	ASN	0	-0.019	-0.007	91.454	0.002	0.002	0.000	0.000	0.000	0.000
179	A	215	VAL	0	0.021	0.019	94.548	0.001	0.001	0.000	0.000	0.000	0.000
180	A	216	SER	0	-0.073	-0.036	95.790	0.001	0.001	0.000	0.000	0.000	0.000
181	A	217	HIS	0	-0.078	-0.058	95.276	0.001	0.001	0.000	0.000	0.000	0.000
182	A	218	GLU	-1	-0.820	-0.898	97.587	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	219	LEU	0	0.047	0.017	100.176	0.001	0.001	0.000	0.000	0.000	0.000
184	A	220	ARG	1	0.954	0.984	102.111	0.032	0.032	0.000	0.000	0.000	0.000
185	A	221	THR	0	0.083	0.042	104.239	0.000	0.000	0.000	0.000	0.000	0.000
186	A	222	PRO	0	0.032	0.033	104.932	0.001	0.001	0.000	0.000	0.000	0.000
187	A	223	LEU	0	0.002	-0.001	104.872	0.000	0.000	0.000	0.000	0.000	0.000
188	A	224	THR	0	-0.086	-0.062	108.027	0.000	0.000	0.000	0.000	0.000	0.000
189	A	225	SER	0	0.051	0.027	110.343	0.001	0.001	0.000	0.000	0.000	0.000
190	A	226	VAL	0	0.015	0.006	110.594	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	LYS	1	0.863	0.941	111.841	0.027	0.027	0.000	0.000	0.000	0.000
192	A	228	SER	0	0.068	0.025	113.761	0.000	0.000	0.000	0.000	0.000	0.000
193	A	229	TYR	0	-0.010	0.000	116.186	0.000	0.000	0.000	0.000	0.000	0.000
194	A	230	LEU	0	-0.025	-0.031	114.848	0.000	0.000	0.000	0.000	0.000	0.000
195	A	231	GLU	-1	-0.958	-0.975	116.991	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	232	ALA	0	0.009	0.004	119.098	0.000	0.000	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.056	-0.024	120.492	0.000	0.000	0.000	0.000	0.000	0.000
198	A	234	ASP	-1	-0.978	-0.982	121.099	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	235	ASP	-1	-1.035	-1.006	123.065	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	236	GLY	0	0.004	-0.002	126.422	0.000	0.000	0.000	0.000	0.000	0.000
201	A	237	ALA	0	-0.005	-0.006	125.501	0.000	0.000	0.000	0.000	0.000	0.000
202	A	238	LEU	0	-0.077	-0.022	126.640	0.000	0.000	0.000	0.000	0.000	0.000
203	A	239	THR	0	0.072	0.004	129.322	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	GLU	-1	-0.876	-0.917	129.085	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	241	SER	0	-0.075	-0.052	129.446	0.000	0.000	0.000	0.000	0.000	0.000
206	A	242	VAL	0	0.042	0.010	124.919	0.000	0.000	0.000	0.000	0.000	0.000
207	A	243	ALA	0	0.035	0.034	124.644	0.000	0.000	0.000	0.000	0.000	0.000
208	A	244	PRO	0	-0.042	-0.008	123.521	0.000	0.000	0.000	0.000	0.000	0.000
209	A	245	SER	0	-0.068	-0.047	121.810	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	246	PHE	0	0.085	0.055	120.044	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	247	ILE	0	0.044	0.017	118.598	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	LYS	1	0.896	0.946	117.325	0.024	0.024	0.000	0.000	0.000	0.000
213	A	249	VAL	0	0.057	0.035	114.905	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	250	SER	0	0.044	0.015	113.976	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	251	LEU	0	-0.058	-0.026	112.405	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	252	ASP	-1	-0.892	-0.969	111.238	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	253	GLU	-1	-0.738	-0.863	109.166	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	254	THR	0	-0.066	-0.037	108.032	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	ASN	0	-0.026	-0.023	106.771	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	256	ARG	1	0.872	0.958	104.830	0.029	0.029	0.000	0.000	0.000	0.000
221	A	257	MET	0	-0.017	-0.005	103.744	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	258	MET	0	-0.015	-0.002	102.137	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	259	ARG	1	0.881	0.907	100.725	0.030	0.030	0.000	0.000	0.000	0.000
224	A	260	MET	0	-0.018	0.021	99.631	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	261	ILE	0	-0.026	-0.008	96.912	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	262	THR	0	-0.013	-0.019	95.594	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	263	ASP	-1	-0.833	-0.914	94.563	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	264	LEU	0	0.010	0.001	93.480	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	265	LEU	0	-0.018	0.004	90.695	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	266	SER	0	-0.136	-0.094	89.807	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	267	LEU	0	0.001	-0.005	89.117	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	268	SER	0	0.046	0.015	86.061	0.000	0.000	0.000	0.000	0.000	0.000
233	A	269	ARG	1	0.780	0.915	85.082	0.044	0.044	0.000	0.000	0.000	0.000
234	A	270	ILE	0	0.041	0.001	80.276	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	271	ASP	-1	-0.796	-0.882	82.376	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	272	ASN	0	-0.042	-0.013	81.700	0.000	0.000	0.000	0.000	0.000	0.000
237	A	273	GLN	0	-0.035	-0.014	84.236	0.000	0.000	0.000	0.000	0.000	0.000
238	A	274	THR	0	-0.016	0.010	87.137	0.001	0.001	0.000	0.000	0.000	0.000
239	A	275	SER	0	-0.003	0.012	89.696	0.001	0.001	0.000	0.000	0.000	0.000
240	A	276	HIS	1	0.859	0.901	93.119	0.038	0.038	0.000	0.000	0.000	0.000
241	A	277	LEU	0	-0.091	-0.029	96.132	0.000	0.000	0.000	0.000	0.000	0.000
242	A	278	ASP	-1	-0.933	-0.946	99.114	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	279	VAL	0	-0.001	-0.010	102.636	0.000	0.000	0.000	0.000	0.000	0.000
244	A	280	GLU	-1	-0.905	-0.934	105.496	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	281	LEU	0	-0.018	-0.013	109.254	0.000	0.000	0.000	0.000	0.000	0.000
246	A	282	THR	0	-0.011	-0.006	110.969	0.001	0.001	0.000	0.000	0.000	0.000
247	A	283	ASN	0	0.025	0.000	113.726	0.000	0.000	0.000	0.000	0.000	0.000
248	A	284	PHE	0	0.089	0.016	109.014	0.000	0.000	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.014	-0.016	114.265	0.000	0.000	0.000	0.000	0.000	0.000
250	A	286	ALA	0	0.012	0.005	117.097	0.000	0.000	0.000	0.000	0.000	0.000
251	A	287	PHE	0	-0.042	-0.010	108.703	0.000	0.000	0.000	0.000	0.000	0.000
252	A	288	MET	0	0.025	0.004	110.792	0.000	0.000	0.000	0.000	0.000	0.000
253	A	289	ASN	0	0.043	0.017	114.370	0.000	0.000	0.000	0.000	0.000	0.000
254	A	290	TYR	0	-0.023	0.028	113.643	0.000	0.000	0.000	0.000	0.000	0.000
255	A	291	ILE	0	-0.039	-0.039	109.509	0.000	0.000	0.000	0.000	0.000	0.000
256	A	292	LEU	0	0.014	-0.011	113.207	0.000	0.000	0.000	0.000	0.000	0.000
257	A	293	ASP	-1	-0.853	-0.920	115.188	-0.023	-0.023	0.000	0.000	0.000	0.000
258	A	294	ARG	1	0.660	0.813	108.838	0.028	0.028	0.000	0.000	0.000	0.000
259	A	295	PHE	0	-0.046	-0.029	108.596	0.000	0.000	0.000	0.000	0.000	0.000
260	A	296	ASP	-1	-0.878	-0.929	114.426	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	297	GLN	0	-0.075	-0.031	117.818	0.000	0.000	0.000	0.000	0.000	0.000
262	A	298	ILE	0	-0.039	-0.003	111.943	0.000	0.000	0.000	0.000	0.000	0.000
263	A	299	GLN	0	-0.031	-0.022	115.924	0.000	0.000	0.000	0.000	0.000	0.000
264	A	300	SER	0	-0.135	-0.080	117.131	0.000	0.000	0.000	0.000	0.000	0.000
265	A	301	GLN	0	0.037	0.024	117.960	0.000	0.000	0.000	0.000	0.000	0.000
266	A	302	GLN	0	0.101	0.024	116.953	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	303	SER	0	-0.111	-0.050	113.843	0.000	0.000	0.000	0.000	0.000	0.000
268	A	304	THR	0	0.035	-0.026	114.711	0.001	0.001	0.000	0.000	0.000	0.000
269	A	305	ASN	0	0.001	0.027	113.713	0.000	0.000	0.000	0.000	0.000	0.000
270	A	306	LYS	1	0.875	0.937	116.878	0.023	0.023	0.000	0.000	0.000	0.000
271	A	307	VAL	0	-0.013	-0.006	119.940	0.000	0.000	0.000	0.000	0.000	0.000
272	A	308	TYR	0	-0.075	-0.011	118.559	0.000	0.000	0.000	0.000	0.000	0.000
273	A	309	GLU	-1	-0.840	-0.906	113.178	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	310	ILE	0	-0.019	0.009	116.385	0.000	0.000	0.000	0.000	0.000	0.000
275	A	311	ILE	0	0.043	0.033	113.873	0.000	0.000	0.000	0.000	0.000	0.000
276	A	312	ARG	1	0.805	0.910	116.988	0.022	0.022	0.000	0.000	0.000	0.000
277	A	313	ASP	-1	-0.813	-0.929	117.545	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	314	TYR	0	-0.087	-0.038	116.489	0.000	0.000	0.000	0.000	0.000	0.000
279	A	315	PRO	0	-0.042	0.001	116.547	0.000	0.000	0.000	0.000	0.000	0.000
280	A	316	ASP	-1	-0.857	-0.926	118.350	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	317	LYS	1	0.827	0.876	121.253	0.021	0.021	0.000	0.000	0.000	0.000
282	A	318	SER	0	-0.024	0.004	119.981	0.000	0.000	0.000	0.000	0.000	0.000
283	A	319	VAL	0	0.054	0.035	114.018	0.000	0.000	0.000	0.000	0.000	0.000
284	A	320	TRP	0	-0.046	-0.020	115.205	0.000	0.000	0.000	0.000	0.000	0.000
285	A	321	ILE	0	0.023	0.004	107.829	0.000	0.000	0.000	0.000	0.000	0.000
286	A	322	GLU	-1	-0.961	-0.970	107.387	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	323	ILE	0	-0.039	-0.028	105.732	0.000	0.000	0.000	0.000	0.000	0.000
288	A	324	ASP	-1	-0.698	-0.866	102.736	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	325	THR	0	0.066	0.029	105.401	0.000	0.000	0.000	0.000	0.000	0.000
290	A	326	ASP	-1	-0.778	-0.819	104.287	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	327	LYS	1	0.869	0.939	97.594	0.035	0.035	0.000	0.000	0.000	0.000
292	A	328	MET	0	0.041	0.026	102.882	0.000	0.000	0.000	0.000	0.000	0.000
293	A	329	THR	0	-0.007	-0.057	105.170	0.000	0.000	0.000	0.000	0.000	0.000
294	A	330	GLN	0	-0.073	-0.032	99.029	0.000	0.000	0.000	0.000	0.000	0.000
295	A	331	VAL	0	-0.055	-0.014	100.977	0.000	0.000	0.000	0.000	0.000	0.000
296	A	332	ILE	0	0.011	0.005	103.067	0.000	0.000	0.000	0.000	0.000	0.000
297	A	333	ASP	-1	-0.689	-0.830	105.410	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	334	ASN	0	-0.072	-0.055	100.115	0.000	0.000	0.000	0.000	0.000	0.000
299	A	335	ILE	0	-0.057	-0.026	102.680	0.000	0.000	0.000	0.000	0.000	0.000
300	A	336	LEU	0	0.073	0.029	104.387	0.000	0.000	0.000	0.000	0.000	0.000
301	A	337	ASN	0	-0.002	0.007	103.099	0.001	0.001	0.000	0.000	0.000	0.000
302	A	338	ASN	0	-0.095	-0.076	100.491	0.001	0.001	0.000	0.000	0.000	0.000
303	A	339	ALA	0	0.046	0.055	104.111	0.000	0.000	0.000	0.000	0.000	0.000
304	A	340	ILE	0	0.006	0.005	107.045	0.000	0.000	0.000	0.000	0.000	0.000
305	A	341	LYS	1	0.800	0.925	99.445	0.031	0.031	0.000	0.000	0.000	0.000
306	A	342	TYR	0	-0.008	-0.030	99.098	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	343	SER	0	-0.007	0.013	106.017	0.001	0.001	0.000	0.000	0.000	0.000
308	A	344	PRO	0	-0.009	-0.006	109.197	0.000	0.000	0.000	0.000	0.000	0.000
309	A	345	ASP	-1	-0.955	-0.985	111.429	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	346	GLY	0	-0.011	-0.012	115.104	0.000	0.000	0.000	0.000	0.000	0.000
311	A	347	GLY	0	0.062	0.003	114.335	0.000	0.000	0.000	0.000	0.000	0.000
312	A	348	LYS	1	0.857	0.939	114.138	0.022	0.022	0.000	0.000	0.000	0.000
313	A	349	VAL	0	0.079	0.049	111.126	0.000	0.000	0.000	0.000	0.000	0.000
314	A	350	THR	0	-0.025	-0.037	112.817	0.001	0.001	0.000	0.000	0.000	0.000
315	A	351	ILE	0	0.065	0.042	112.004	0.000	0.000	0.000	0.000	0.000	0.000
316	A	352	THR	0	-0.013	-0.036	112.799	0.001	0.001	0.000	0.000	0.000	0.000
317	A	353	MET	0	-0.054	0.022	112.341	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	354	GLN	0	-0.004	0.006	112.632	0.000	0.000	0.000	0.000	0.000	0.000
319	A	355	THR	0	0.002	-0.003	112.716	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	356	THR	0	-0.013	-0.014	111.075	0.000	0.000	0.000	0.000	0.000	0.000
321	A	357	ASP	-1	-0.858	-0.930	111.559	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	358	THR	0	-0.153	-0.067	106.573	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	359	GLN	0	-0.015	-0.007	107.658	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	360	LEU	0	0.038	0.024	109.070	0.000	0.000	0.000	0.000	0.000	0.000
325	A	361	ILE	0	0.004	0.007	107.750	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	362	LEU	0	-0.009	-0.005	108.151	0.001	0.001	0.000	0.000	0.000	0.000
327	A	363	SER	0	0.001	-0.001	107.795	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	364	ILE	0	0.031	0.006	107.532	0.000	0.000	0.000	0.000	0.000	0.000
329	A	365	SER	0	-0.026	-0.008	107.861	0.000	0.000	0.000	0.000	0.000	0.000
330	A	366	ASP	-1	-0.827	-0.905	106.621	-0.026	-0.026	0.000	0.000	0.000	0.000
331	A	367	GLN	0	0.062	0.027	109.849	0.000	0.000	0.000	0.000	0.000	0.000
332	A	368	GLY	0	0.011	0.010	107.230	0.000	0.000	0.000	0.000	0.000	0.000
333	A	369	LEU	0	-0.069	-0.034	102.276	0.000	0.000	0.000	0.000	0.000	0.000
334	A	370	GLY	0	0.092	0.034	101.236	0.000	0.000	0.000	0.000	0.000	0.000
335	A	371	ILE	0	-0.068	0.049	97.779	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	372	PRO	0	0.056	0.002	94.082	0.000	0.000	0.000	0.000	0.000	0.000
337	A	373	LYS	1	0.852	0.906	92.966	0.029	0.029	0.000	0.000	0.000	0.000
338	A	374	LYS	1	0.923	0.963	88.218	0.036	0.036	0.000	0.000	0.000	0.000
339	A	375	ASP	-1	-0.841	-0.948	90.858	-0.034	-0.034	0.000	0.000	0.000	0.000
340	A	376	LEU	0	-0.023	0.000	93.290	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	377	PRO	0	-0.027	-0.018	90.157	0.000	0.000	0.000	0.000	0.000	0.000
342	A	378	LEU	0	0.054	0.023	87.249	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	379	ILE	0	-0.058	-0.015	90.606	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	380	PHE	0	0.020	-0.004	92.745	0.000	0.000	0.000	0.000	0.000	0.000
345	A	381	ASP	-1	-0.888	-0.941	87.585	-0.040	-0.040	0.000	0.000	0.000	0.000
346	A	382	ARG	1	0.881	0.914	86.088	0.044	0.044	0.000	0.000	0.000	0.000
347	A	383	PHE	0	0.023	-0.009	83.646	0.001	0.001	0.000	0.000	0.000	0.000
348	A	384	TYR	0	0.062	0.049	87.332	0.000	0.000	0.000	0.000	0.000	0.000
349	A	385	ARG	1	0.776	0.855	89.519	0.035	0.035	0.000	0.000	0.000	0.000
350	A	386	VAL	0	-0.059	0.000	85.810	0.000	0.000	0.000	0.000	0.000	0.000
351	A	387	ASP	-1	-0.873	-0.938	83.100	-0.046	-0.046	0.000	0.000	0.000	0.000
352	A	388	LYS	1	0.820	0.946	86.187	0.036	0.036	0.000	0.000	0.000	0.000
353	A	389	ALA	0	0.079	0.046	87.826	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	390	ARG	1	0.918	0.949	89.491	0.037	0.037	0.000	0.000	0.000	0.000
355	A	398	GLY	0	0.097	0.046	95.303	0.000	0.000	0.000	0.000	0.000	0.000
356	A	399	LEU	0	-0.098	-0.068	96.657	0.000	0.000	0.000	0.000	0.000	0.000
357	A	400	GLY	0	0.046	-0.015	95.524	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	401	LEU	0	0.020	0.034	96.136	0.000	0.000	0.000	0.000	0.000	0.000
359	A	402	ALA	0	0.060	0.045	92.366	0.000	0.000	0.000	0.000	0.000	0.000
360	A	403	ILE	0	0.012	-0.009	94.323	0.000	0.000	0.000	0.000	0.000	0.000
361	A	404	ALA	0	-0.001	0.020	95.702	0.000	0.000	0.000	0.000	0.000	0.000
362	A	405	LYS	1	0.976	0.991	92.934	0.035	0.035	0.000	0.000	0.000	0.000
363	A	406	GLU	-1	-0.943	-0.989	92.137	-0.037	-0.037	0.000	0.000	0.000	0.000
364	A	407	ILE	0	0.020	0.024	95.300	0.000	0.000	0.000	0.000	0.000	0.000
365	A	408	VAL	0	-0.013	0.004	98.470	0.001	0.001	0.000	0.000	0.000	0.000
366	A	409	LYS	1	0.846	0.919	94.284	0.033	0.033	0.000	0.000	0.000	0.000
367	A	410	GLN	0	-0.056	-0.021	93.656	0.001	0.001	0.000	0.000	0.000	0.000
368	A	411	HIS	0	0.019	0.012	97.110	0.001	0.001	0.000	0.000	0.000	0.000
369	A	412	LYS	1	0.866	0.930	95.143	0.034	0.034	0.000	0.000	0.000	0.000
370	A	413	GLY	0	0.119	0.076	99.139	0.001	0.001	0.000	0.000	0.000	0.000
371	A	414	PHE	0	-0.100	-0.070	96.467	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	415	ILE	0	0.014	0.011	97.931	0.000	0.000	0.000	0.000	0.000	0.000
373	A	416	TRP	0	-0.030	0.012	98.422	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	417	ALA	0	0.041	0.001	99.740	0.000	0.000	0.000	0.000	0.000	0.000
375	A	418	ASN	0	-0.070	-0.027	100.172	0.000	0.000	0.000	0.000	0.000	0.000
376	A	419	SER	0	-0.020	0.022	101.568	0.000	0.000	0.000	0.000	0.000	0.000
377	A	420	GLU	-1	-0.874	-0.933	101.931	-0.027	-0.027	0.000	0.000	0.000	0.000
378	A	421	GLU	-1	-0.788	-0.940	100.918	-0.027	-0.027	0.000	0.000	0.000	0.000
379	A	422	GLY	0	-0.076	-0.039	104.809	0.000	0.000	0.000	0.000	0.000	0.000
380	A	423	GLU	-1	-1.024	-1.002	107.599	-0.023	-0.023	0.000	0.000	0.000	0.000
381	A	424	GLY	0	0.036	0.030	107.091	0.000	0.000	0.000	0.000	0.000	0.000
382	A	425	SER	0	-0.136	-0.095	103.596	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	426	THR	0	0.015	0.009	105.064	0.000	0.000	0.000	0.000	0.000	0.000
384	A	427	PHE	0	-0.012	-0.009	100.268	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	428	THR	0	0.000	-0.023	103.408	0.001	0.001	0.000	0.000	0.000	0.000
386	A	429	ILE	0	0.000	-0.005	103.013	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	430	VAL	0	-0.050	-0.018	103.141	0.001	0.001	0.000	0.000	0.000	0.000
388	A	431	LEU	0	0.001	-0.009	103.426	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	432	PRO	0	0.057	0.026	103.051	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:37:ASN)