FMO DATABASE

FMODB ID: QV24Y

Calculation Name: 1FC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FC7

Chain ID: A

ChEMBL ID:

UniProt ID: O04073

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	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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5744291.050815
FMO2-HF: Nuclear repulsion	5604032.350819
FMO2-HF: Total energy	-140258.699996
FMO2-MP2: Total energy	-140676.088639

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:78:VAL)

Summations of interaction energy for fragment #1(A:78:VAL)

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.
-4.834	-2.252	13.272	-6.413	-9.443	-0.037

Interaction energy analysis for fragmet #1(A:78:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.017

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	80	SER	0	0.067	0.016	2.770	-4.038	-0.942	0.403	-1.627	-1.873	-0.007
4	A	81	GLU	-1	-0.790	-0.856	5.499	-0.235	-0.235	0.000	0.000	0.000	0.000
5	A	82	GLN	0	0.044	0.019	2.117	-0.197	-2.776	11.821	-4.207	-5.036	-0.029
6	A	83	LEU	0	-0.016	-0.017	2.519	-0.859	0.642	1.022	-0.464	-2.058	-0.001
7	A	84	LEU	0	0.017	0.031	4.093	0.200	0.310	0.003	-0.029	-0.085	0.000
8	A	85	PHE	0	-0.006	-0.010	6.586	0.160	0.160	0.000	0.000	0.000	0.000
9	A	86	LEU	0	-0.022	-0.023	3.344	-0.181	0.096	0.022	-0.060	-0.240	0.000
10	A	87	GLU	-1	-0.851	-0.875	7.152	-0.501	-0.501	0.000	0.000	0.000	0.000
11	A	88	ALA	0	0.052	0.030	9.806	0.051	0.051	0.000	0.000	0.000	0.000
12	A	89	TRP	0	-0.005	-0.018	9.614	0.017	0.017	0.000	0.000	0.000	0.000
13	A	90	ARG	1	0.941	0.962	6.814	0.368	0.368	0.000	0.000	0.000	0.000
14	A	91	ALA	0	0.004	0.003	11.978	0.017	0.017	0.000	0.000	0.000	0.000
15	A	92	VAL	0	0.045	0.020	14.902	0.015	0.015	0.000	0.000	0.000	0.000
16	A	93	ASP	-1	-0.939	-0.972	13.824	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	94	ARG	1	0.908	0.934	13.574	0.215	0.215	0.000	0.000	0.000	0.000
18	A	95	ALA	0	-0.005	-0.015	17.415	0.008	0.008	0.000	0.000	0.000	0.000
19	A	96	TYR	0	-0.006	0.017	19.611	0.005	0.005	0.000	0.000	0.000	0.000
20	A	97	VAL	0	0.044	0.020	21.411	0.003	0.003	0.000	0.000	0.000	0.000
21	A	98	ASP	-1	-0.766	-0.872	23.949	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	99	LYS	1	0.836	0.929	19.604	0.076	0.076	0.000	0.000	0.000	0.000
23	A	100	SER	0	-0.070	-0.040	22.285	0.003	0.003	0.000	0.000	0.000	0.000
24	A	101	PHE	0	-0.081	-0.057	18.256	0.006	0.006	0.000	0.000	0.000	0.000
25	A	102	ASN	0	-0.033	-0.019	21.789	0.004	0.004	0.000	0.000	0.000	0.000
26	A	103	GLY	0	0.006	0.019	24.275	0.005	0.005	0.000	0.000	0.000	0.000
27	A	104	GLN	0	-0.026	0.003	19.192	0.014	0.014	0.000	0.000	0.000	0.000
28	A	105	SER	0	-0.041	-0.036	18.112	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	106	TRP	0	0.087	0.033	14.183	0.024	0.024	0.000	0.000	0.000	0.000
30	A	107	PHE	0	0.051	0.023	9.649	0.001	0.001	0.000	0.000	0.000	0.000
31	A	108	LYS	1	0.970	0.967	12.011	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	109	LEU	0	0.031	0.042	12.858	0.033	0.033	0.000	0.000	0.000	0.000
33	A	110	ARG	1	0.972	1.008	6.414	0.105	0.105	0.000	0.000	0.000	0.000
34	A	111	GLU	-1	-0.923	-0.970	7.868	0.168	0.168	0.000	0.000	0.000	0.000
35	A	112	THR	0	-0.035	-0.024	9.442	0.080	0.080	0.000	0.000	0.000	0.000
36	A	113	TYR	0	0.039	0.005	10.080	0.046	0.046	0.000	0.000	0.000	0.000
37	A	114	LEU	0	-0.048	-0.014	3.940	-0.153	0.024	0.001	-0.026	-0.151	0.000
38	A	115	LYS	1	0.818	0.915	7.059	-0.273	-0.273	0.000	0.000	0.000	0.000
39	A	116	LYS	1	0.893	0.934	9.480	-0.301	-0.301	0.000	0.000	0.000	0.000
40	A	117	GLU	-1	-0.842	-0.903	10.552	0.092	0.092	0.000	0.000	0.000	0.000
41	A	118	PRO	0	0.003	0.014	9.925	0.049	0.049	0.000	0.000	0.000	0.000
42	A	119	MET	0	-0.042	-0.031	7.261	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	120	ASP	-1	-0.914	-0.937	8.647	0.323	0.323	0.000	0.000	0.000	0.000
44	A	121	ARG	1	0.939	0.960	10.975	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	122	ARG	1	0.925	0.967	10.292	0.396	0.396	0.000	0.000	0.000	0.000
46	A	123	ALA	0	0.014	-0.006	13.173	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	124	GLN	0	0.006	0.019	12.941	0.021	0.021	0.000	0.000	0.000	0.000
48	A	125	THR	0	0.027	-0.031	9.044	0.038	0.038	0.000	0.000	0.000	0.000
49	A	126	TYR	0	-0.081	-0.070	11.492	0.017	0.017	0.000	0.000	0.000	0.000
50	A	127	ASP	-1	-0.862	-0.916	14.609	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	128	ALA	0	-0.004	0.000	11.384	0.013	0.013	0.000	0.000	0.000	0.000
52	A	129	ILE	0	-0.004	-0.017	11.072	0.006	0.006	0.000	0.000	0.000	0.000
53	A	130	ARG	1	0.818	0.875	13.830	0.072	0.072	0.000	0.000	0.000	0.000
54	A	131	LYS	1	0.802	0.919	15.613	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	132	LEU	0	-0.004	0.001	12.050	0.007	0.007	0.000	0.000	0.000	0.000
56	A	133	LEU	0	-0.036	-0.018	15.587	0.002	0.002	0.000	0.000	0.000	0.000
57	A	134	ALA	0	-0.019	-0.014	18.258	0.004	0.004	0.000	0.000	0.000	0.000
58	A	135	VAL	0	-0.035	-0.007	17.970	0.004	0.004	0.000	0.000	0.000	0.000
59	A	136	LEU	0	-0.055	-0.023	18.999	0.002	0.002	0.000	0.000	0.000	0.000
60	A	137	ASP	-1	-0.894	-0.928	22.435	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	138	ASP	-1	-0.713	-0.852	24.421	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	139	PRO	0	-0.056	-0.020	24.831	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	140	PHE	0	-0.032	-0.016	26.793	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	141	THR	0	-0.029	-0.021	20.615	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	142	ARG	1	0.804	0.901	21.470	0.047	0.047	0.000	0.000	0.000	0.000
66	A	143	PHE	0	0.019	0.001	14.825	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	144	LEU	0	-0.026	0.002	18.878	0.013	0.013	0.000	0.000	0.000	0.000
68	A	145	GLU	-1	-0.760	-0.867	18.161	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	146	PRO	0	0.068	0.032	17.490	0.016	0.016	0.000	0.000	0.000	0.000
70	A	147	SER	0	-0.044	-0.016	20.260	0.009	0.009	0.000	0.000	0.000	0.000
71	A	148	ARG	1	0.957	0.981	23.103	0.075	0.075	0.000	0.000	0.000	0.000
72	A	149	LEU	0	0.020	0.028	20.070	0.008	0.008	0.000	0.000	0.000	0.000
73	A	150	ALA	0	-0.027	-0.028	23.389	0.005	0.005	0.000	0.000	0.000	0.000
74	A	151	ALA	0	-0.060	-0.052	25.459	0.006	0.006	0.000	0.000	0.000	0.000
75	A	152	LEU	0	0.027	0.019	25.288	0.005	0.005	0.000	0.000	0.000	0.000
76	A	153	ARG	1	0.805	0.894	22.361	0.134	0.134	0.000	0.000	0.000	0.000
77	A	154	ARG	1	0.916	0.967	27.850	0.088	0.088	0.000	0.000	0.000	0.000
78	A	155	GLY	0	0.051	0.039	31.237	0.004	0.004	0.000	0.000	0.000	0.000
79	A	156	THR	0	-0.023	-0.015	33.022	0.000	0.000	0.000	0.000	0.000	0.000
80	A	157	ALA	0	-0.014	0.011	36.317	0.002	0.002	0.000	0.000	0.000	0.000
81	A	158	GLY	0	-0.010	-0.022	37.298	0.003	0.003	0.000	0.000	0.000	0.000
82	A	159	SER	0	-0.072	-0.012	37.477	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	160	VAL	0	0.022	0.000	34.175	0.002	0.002	0.000	0.000	0.000	0.000
84	A	161	THR	0	-0.054	-0.026	37.469	0.001	0.001	0.000	0.000	0.000	0.000
85	A	162	GLY	0	0.101	0.034	38.932	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	163	VAL	0	0.034	0.010	40.204	0.001	0.001	0.000	0.000	0.000	0.000
87	A	164	GLY	0	-0.012	0.002	42.105	0.001	0.001	0.000	0.000	0.000	0.000
88	A	165	LEU	0	0.009	0.009	40.321	0.002	0.002	0.000	0.000	0.000	0.000
89	A	166	GLU	-1	-0.923	-0.937	37.281	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	167	ILE	0	-0.007	-0.007	33.598	0.002	0.002	0.000	0.000	0.000	0.000
91	A	168	THR	0	-0.026	-0.034	34.383	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	169	TYR	0	-0.072	-0.033	29.339	0.000	0.000	0.000	0.000	0.000	0.000
93	A	170	ASP	-1	-0.823	-0.918	34.803	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	171	GLY	0	0.021	0.014	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	172	GLY	0	-0.049	-0.021	38.099	0.000	0.000	0.000	0.000	0.000	0.000
96	A	173	SER	0	-0.085	-0.052	32.543	0.002	0.002	0.000	0.000	0.000	0.000
97	A	174	GLY	0	0.102	0.072	35.058	0.002	0.002	0.000	0.000	0.000	0.000
98	A	175	LYS	1	0.890	0.922	27.404	0.016	0.016	0.000	0.000	0.000	0.000
99	A	176	ASP	-1	-0.839	-0.912	33.179	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	177	VAL	0	0.002	0.006	33.757	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	178	VAL	0	0.006	-0.007	36.411	0.002	0.002	0.000	0.000	0.000	0.000
102	A	179	VAL	0	-0.008	0.009	38.780	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	180	LEU	0	-0.045	-0.019	37.847	0.001	0.001	0.000	0.000	0.000	0.000
104	A	181	THR	0	0.028	-0.023	40.573	0.002	0.002	0.000	0.000	0.000	0.000
105	A	182	PRO	0	-0.003	0.023	42.477	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	183	ALA	0	-0.016	-0.005	43.467	0.000	0.000	0.000	0.000	0.000	0.000
107	A	184	PRO	0	0.026	0.002	45.287	0.001	0.001	0.000	0.000	0.000	0.000
108	A	185	GLY	0	-0.020	-0.007	48.836	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	186	GLY	0	-0.015	-0.010	46.693	0.000	0.000	0.000	0.000	0.000	0.000
110	A	187	PRO	0	-0.018	-0.024	45.663	0.001	0.001	0.000	0.000	0.000	0.000
111	A	188	ALA	0	0.063	0.027	44.956	0.001	0.001	0.000	0.000	0.000	0.000
112	A	189	GLU	-1	-0.888	-0.934	47.003	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	190	LYS	1	0.907	0.956	49.192	0.023	0.023	0.000	0.000	0.000	0.000
114	A	191	ALA	0	-0.061	-0.015	49.640	0.001	0.001	0.000	0.000	0.000	0.000
115	A	192	GLY	0	-0.022	-0.012	51.500	0.001	0.001	0.000	0.000	0.000	0.000
116	A	193	ALA	0	-0.026	0.000	46.468	0.000	0.000	0.000	0.000	0.000	0.000
117	A	194	ARG	1	0.887	0.920	47.968	0.013	0.013	0.000	0.000	0.000	0.000
118	A	195	ALA	0	0.020	0.013	44.753	0.000	0.000	0.000	0.000	0.000	0.000
119	A	196	GLY	0	-0.044	-0.037	43.764	0.001	0.001	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.849	-0.925	44.656	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	198	VAL	0	-0.004	-0.015	40.641	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	199	ILE	0	-0.003	-0.002	38.307	0.001	0.001	0.000	0.000	0.000	0.000
123	A	200	VAL	0	-0.020	-0.017	39.579	0.000	0.000	0.000	0.000	0.000	0.000
124	A	201	THR	0	-0.039	-0.028	39.207	0.000	0.000	0.000	0.000	0.000	0.000
125	A	202	VAL	0	0.022	0.004	37.393	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	203	ASP	-1	-0.827	-0.922	38.455	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	204	GLY	0	-0.033	-0.014	40.003	0.001	0.001	0.000	0.000	0.000	0.000
128	A	205	THR	0	-0.042	-0.025	34.151	0.002	0.002	0.000	0.000	0.000	0.000
129	A	206	ALA	0	0.012	0.005	36.144	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	207	VAL	0	0.043	0.012	34.211	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	208	LYS	1	0.885	0.961	33.402	0.002	0.002	0.000	0.000	0.000	0.000
132	A	209	GLY	0	-0.042	-0.018	30.887	0.002	0.002	0.000	0.000	0.000	0.000
133	A	210	LEU	0	-0.008	-0.012	28.896	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	211	SER	0	-0.018	0.002	25.872	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	212	LEU	0	0.062	0.042	28.032	0.001	0.001	0.000	0.000	0.000	0.000
136	A	213	TYR	0	-0.019	-0.033	25.270	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	214	ASP	-1	-0.866	-0.926	26.411	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	215	VAL	0	0.008	-0.011	29.219	0.002	0.002	0.000	0.000	0.000	0.000
139	A	216	SER	0	0.008	-0.009	31.855	0.002	0.002	0.000	0.000	0.000	0.000
140	A	217	ASP	-1	-0.923	-0.957	28.755	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	218	LEU	0	-0.039	-0.011	32.375	0.001	0.001	0.000	0.000	0.000	0.000
142	A	219	LEU	0	0.030	0.012	34.885	0.002	0.002	0.000	0.000	0.000	0.000
143	A	220	GLN	0	-0.081	-0.030	33.769	0.002	0.002	0.000	0.000	0.000	0.000
144	A	221	GLY	0	0.007	-0.017	37.032	0.001	0.001	0.000	0.000	0.000	0.000
145	A	222	GLU	-1	-0.828	-0.910	38.284	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	223	ALA	0	-0.019	0.035	40.710	0.002	0.002	0.000	0.000	0.000	0.000
147	A	224	ASP	-1	-0.962	-0.989	43.885	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	225	SER	0	-0.053	-0.055	42.317	0.001	0.001	0.000	0.000	0.000	0.000
149	A	226	GLN	0	-0.042	-0.039	44.646	0.001	0.001	0.000	0.000	0.000	0.000
150	A	227	VAL	0	-0.049	-0.019	39.925	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	228	GLU	-1	-0.889	-0.930	43.074	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	229	VAL	0	-0.025	-0.009	41.443	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	230	VAL	0	0.020	0.018	43.124	0.001	0.001	0.000	0.000	0.000	0.000
154	A	231	LEU	0	0.001	0.000	43.354	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	232	HIS	0	-0.035	-0.017	44.421	0.001	0.001	0.000	0.000	0.000	0.000
156	A	233	ALA	0	0.007	0.026	46.302	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	234	PRO	0	0.036	0.021	45.900	0.001	0.001	0.000	0.000	0.000	0.000
158	A	235	GLY	0	-0.026	-0.005	46.025	0.001	0.001	0.000	0.000	0.000	0.000
159	A	236	ALA	0	-0.005	-0.020	47.661	0.001	0.001	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.048	0.012	45.743	0.000	0.000	0.000	0.000	0.000	0.000
161	A	238	SER	0	-0.036	-0.012	47.369	0.000	0.000	0.000	0.000	0.000	0.000
162	A	239	ASN	0	-0.054	-0.022	50.280	0.000	0.000	0.000	0.000	0.000	0.000
163	A	240	THR	0	0.033	0.011	47.034	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	241	ARG	1	0.917	0.957	48.866	0.009	0.009	0.000	0.000	0.000	0.000
165	A	242	THR	0	0.025	0.017	47.717	0.000	0.000	0.000	0.000	0.000	0.000
166	A	243	LEU	0	-0.023	-0.007	46.912	0.000	0.000	0.000	0.000	0.000	0.000
167	A	244	GLN	0	0.030	0.018	46.825	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	245	LEU	0	-0.062	-0.024	44.303	0.000	0.000	0.000	0.000	0.000	0.000
169	A	246	THR	0	0.057	0.018	45.913	0.000	0.000	0.000	0.000	0.000	0.000
170	A	247	ARG	1	0.801	0.923	38.555	0.028	0.028	0.000	0.000	0.000	0.000
171	A	248	GLN	0	0.038	0.011	44.031	0.000	0.000	0.000	0.000	0.000	0.000
172	A	249	LYS	1	0.957	0.986	43.111	0.036	0.036	0.000	0.000	0.000	0.000
173	A	250	VAL	0	0.037	0.015	43.414	0.002	0.002	0.000	0.000	0.000	0.000
174	A	251	THR	0	-0.061	-0.044	44.212	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	252	ILE	0	0.047	0.030	43.473	0.001	0.001	0.000	0.000	0.000	0.000
176	A	253	ASN	0	-0.018	-0.027	46.571	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	254	PRO	0	-0.053	-0.030	46.100	0.001	0.001	0.000	0.000	0.000	0.000
178	A	255	VAL	0	0.013	0.006	47.938	0.001	0.001	0.000	0.000	0.000	0.000
179	A	256	THR	0	-0.049	0.010	51.328	0.000	0.000	0.000	0.000	0.000	0.000
180	A	257	PHE	0	0.020	-0.003	54.971	0.000	0.000	0.000	0.000	0.000	0.000
181	A	258	THR	0	0.028	0.012	57.621	0.000	0.000	0.000	0.000	0.000	0.000
182	A	259	THR	0	0.008	-0.020	61.322	0.000	0.000	0.000	0.000	0.000	0.000
183	A	260	CYS	0	-0.018	0.002	61.861	0.001	0.001	0.000	0.000	0.000	0.000
184	A	261	SER	0	0.041	-0.014	65.772	0.000	0.000	0.000	0.000	0.000	0.000
185	A	262	ASN	0	-0.063	-0.019	69.492	0.000	0.000	0.000	0.000	0.000	0.000
186	A	263	VAL	0	-0.011	-0.007	66.435	0.000	0.000	0.000	0.000	0.000	0.000
187	A	264	ALA	0	0.057	0.021	69.150	0.000	0.000	0.000	0.000	0.000	0.000
188	A	265	ALA	0	0.025	-0.014	69.240	0.000	0.000	0.000	0.000	0.000	0.000
189	A	266	ALA	0	-0.059	-0.032	67.781	0.000	0.000	0.000	0.000	0.000	0.000
190	A	267	ALA	0	0.028	0.021	64.684	0.000	0.000	0.000	0.000	0.000	0.000
191	A	268	LEU	0	-0.024	0.007	64.518	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	269	PRO	0	0.013	0.023	63.545	0.000	0.000	0.000	0.000	0.000	0.000
193	A	270	PRO	0	0.002	-0.037	64.513	0.000	0.000	0.000	0.000	0.000	0.000
194	A	271	GLY	0	-0.017	-0.001	67.654	0.000	0.000	0.000	0.000	0.000	0.000
195	A	272	ALA	0	-0.012	0.014	67.900	0.000	0.000	0.000	0.000	0.000	0.000
196	A	273	ALA	0	-0.002	0.004	69.559	0.000	0.000	0.000	0.000	0.000	0.000
197	A	274	LYS	1	0.916	0.938	69.212	0.016	0.016	0.000	0.000	0.000	0.000
198	A	275	GLN	0	-0.032	0.002	69.881	0.000	0.000	0.000	0.000	0.000	0.000
199	A	276	GLN	0	0.017	0.003	67.024	0.000	0.000	0.000	0.000	0.000	0.000
200	A	277	LEU	0	-0.005	0.022	62.463	0.000	0.000	0.000	0.000	0.000	0.000
201	A	278	GLY	0	0.036	0.017	60.898	0.000	0.000	0.000	0.000	0.000	0.000
202	A	279	TYR	0	-0.042	-0.061	55.320	0.000	0.000	0.000	0.000	0.000	0.000
203	A	280	VAL	0	0.025	0.003	52.801	0.000	0.000	0.000	0.000	0.000	0.000
204	A	281	ARG	1	0.837	0.930	48.652	0.024	0.024	0.000	0.000	0.000	0.000
205	A	282	LEU	0	-0.012	-0.022	46.439	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	283	ALA	0	-0.016	-0.002	47.886	0.000	0.000	0.000	0.000	0.000	0.000
207	A	284	THR	0	0.018	0.021	42.505	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	285	PHE	0	0.046	0.050	40.776	0.001	0.001	0.000	0.000	0.000	0.000
209	A	286	ASN	0	0.091	0.021	40.310	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	287	SER	0	0.020	-0.011	40.307	0.001	0.001	0.000	0.000	0.000	0.000
211	A	288	ASN	0	-0.020	0.001	41.899	0.000	0.000	0.000	0.000	0.000	0.000
212	A	289	THR	0	-0.027	-0.015	44.390	0.001	0.001	0.000	0.000	0.000	0.000
213	A	290	THR	0	0.050	0.037	44.279	0.001	0.001	0.000	0.000	0.000	0.000
214	A	291	ALA	0	0.073	0.037	46.746	0.001	0.001	0.000	0.000	0.000	0.000
215	A	292	ALA	0	-0.012	0.001	49.374	0.001	0.001	0.000	0.000	0.000	0.000
216	A	293	ALA	0	0.034	0.006	49.422	0.001	0.001	0.000	0.000	0.000	0.000
217	A	294	GLN	0	0.046	0.024	50.867	0.000	0.000	0.000	0.000	0.000	0.000
218	A	295	GLN	0	-0.042	-0.013	52.499	0.002	0.002	0.000	0.000	0.000	0.000
219	A	296	ALA	0	0.035	0.016	54.589	0.001	0.001	0.000	0.000	0.000	0.000
220	A	297	PHE	0	0.053	0.015	51.266	0.001	0.001	0.000	0.000	0.000	0.000
221	A	298	THR	0	-0.026	-0.026	55.854	0.001	0.001	0.000	0.000	0.000	0.000
222	A	299	GLU	-1	-0.929	-0.973	58.266	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	300	LEU	0	-0.055	-0.017	58.106	0.001	0.001	0.000	0.000	0.000	0.000
224	A	301	SER	0	-0.010	0.006	59.762	0.001	0.001	0.000	0.000	0.000	0.000
225	A	302	LYS	1	0.933	0.966	61.467	0.023	0.023	0.000	0.000	0.000	0.000
226	A	303	GLN	0	-0.026	0.020	64.162	0.001	0.001	0.000	0.000	0.000	0.000
227	A	304	GLY	0	-0.004	0.002	65.338	0.001	0.001	0.000	0.000	0.000	0.000
228	A	305	VAL	0	-0.073	-0.032	62.215	0.001	0.001	0.000	0.000	0.000	0.000
229	A	306	ALA	0	0.011	0.002	64.917	0.000	0.000	0.000	0.000	0.000	0.000
230	A	307	GLY	0	0.023	-0.006	62.175	0.000	0.000	0.000	0.000	0.000	0.000
231	A	308	LEU	0	-0.039	-0.002	56.716	0.000	0.000	0.000	0.000	0.000	0.000
232	A	309	VAL	0	0.041	0.006	56.805	0.000	0.000	0.000	0.000	0.000	0.000
233	A	310	LEU	0	-0.017	0.008	50.036	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	311	ASP	-1	-0.732	-0.815	52.571	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	312	ILE	0	0.000	-0.002	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	313	ARG	1	0.786	0.871	47.309	0.018	0.018	0.000	0.000	0.000	0.000
237	A	314	ASN	0	-0.003	-0.003	46.133	0.000	0.000	0.000	0.000	0.000	0.000
238	A	315	ASN	0	0.023	0.022	43.406	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	316	GLY	0	0.086	0.041	40.465	0.000	0.000	0.000	0.000	0.000	0.000
240	A	317	GLY	0	-0.016	0.004	38.972	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	318	GLY	0	0.000	-0.003	37.183	0.000	0.000	0.000	0.000	0.000	0.000
242	A	319	LEU	0	-0.047	-0.050	36.255	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	320	PHE	0	0.054	0.026	35.365	0.002	0.002	0.000	0.000	0.000	0.000
244	A	321	PRO	0	0.054	0.009	35.971	0.002	0.002	0.000	0.000	0.000	0.000
245	A	322	ALA	0	-0.033	0.005	38.869	0.002	0.002	0.000	0.000	0.000	0.000
246	A	323	GLY	0	0.043	0.024	40.963	0.002	0.002	0.000	0.000	0.000	0.000
247	A	324	VAL	0	-0.011	-0.002	39.254	0.002	0.002	0.000	0.000	0.000	0.000
248	A	325	ASN	0	-0.046	-0.053	42.304	0.001	0.001	0.000	0.000	0.000	0.000
249	A	326	VAL	0	0.020	0.000	44.762	0.002	0.002	0.000	0.000	0.000	0.000
250	A	327	ALA	0	0.028	0.008	45.209	0.001	0.001	0.000	0.000	0.000	0.000
251	A	328	ARG	1	0.870	0.936	41.202	0.041	0.041	0.000	0.000	0.000	0.000
252	A	329	MET	0	-0.041	0.012	47.872	0.001	0.001	0.000	0.000	0.000	0.000
253	A	330	LEU	0	0.003	0.009	50.412	0.001	0.001	0.000	0.000	0.000	0.000
254	A	331	VAL	0	0.064	0.034	49.057	0.001	0.001	0.000	0.000	0.000	0.000
255	A	332	ASP	-1	-0.830	-0.878	50.778	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	333	ARG	1	0.873	0.898	50.122	0.025	0.025	0.000	0.000	0.000	0.000
257	A	334	GLY	0	0.056	0.034	47.935	0.001	0.001	0.000	0.000	0.000	0.000
258	A	335	ASP	-1	-0.839	-0.903	42.992	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	336	LEU	0	-0.055	-0.043	42.797	0.001	0.001	0.000	0.000	0.000	0.000
260	A	337	VAL	0	-0.028	-0.022	37.553	0.001	0.001	0.000	0.000	0.000	0.000
261	A	338	LEU	0	0.031	0.025	37.216	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	339	ILE	0	-0.043	-0.009	30.984	0.000	0.000	0.000	0.000	0.000	0.000
263	A	340	ALA	0	0.040	0.019	32.052	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	341	ASP	-1	-0.719	-0.865	26.864	-0.056	-0.056	0.000	0.000	0.000	0.000
265	A	342	SER	0	-0.048	-0.023	26.130	0.002	0.002	0.000	0.000	0.000	0.000
266	A	343	GLN	0	-0.134	-0.046	25.855	0.002	0.002	0.000	0.000	0.000	0.000
267	A	344	GLY	0	0.049	0.026	28.838	0.002	0.002	0.000	0.000	0.000	0.000
268	A	345	ILE	0	-0.014	-0.008	31.619	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	346	ARG	1	0.771	0.863	25.509	0.060	0.060	0.000	0.000	0.000	0.000
270	A	347	ASP	-1	-0.873	-0.931	31.462	-0.058	-0.058	0.000	0.000	0.000	0.000
271	A	348	ILE	0	-0.044	-0.018	33.992	0.003	0.003	0.000	0.000	0.000	0.000
272	A	349	TYR	0	-0.006	0.019	34.082	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	350	SER	0	0.044	-0.006	39.992	0.001	0.001	0.000	0.000	0.000	0.000
274	A	351	ALA	0	-0.063	-0.034	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	352	ASP	-1	-0.855	-0.940	45.510	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	353	GLY	0	-0.047	-0.016	47.491	0.000	0.000	0.000	0.000	0.000	0.000
277	A	354	ASN	0	-0.077	-0.037	47.819	0.001	0.001	0.000	0.000	0.000	0.000
278	A	355	SER	0	-0.098	-0.062	51.240	0.000	0.000	0.000	0.000	0.000	0.000
279	A	356	ILE	0	-0.049	-0.026	52.824	0.000	0.000	0.000	0.000	0.000	0.000
280	A	357	ASP	-1	-0.802	-0.881	55.034	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	358	SER	0	0.002	0.008	55.076	0.000	0.000	0.000	0.000	0.000	0.000
282	A	359	ALA	0	-0.026	-0.007	56.561	0.001	0.001	0.000	0.000	0.000	0.000
283	A	360	THR	0	-0.075	-0.056	59.869	0.001	0.001	0.000	0.000	0.000	0.000
284	A	361	PRO	0	0.006	0.010	59.203	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	362	LEU	0	0.020	0.022	53.014	0.000	0.000	0.000	0.000	0.000	0.000
286	A	363	VAL	0	-0.014	0.012	56.299	0.000	0.000	0.000	0.000	0.000	0.000
287	A	364	VAL	0	-0.005	-0.014	49.790	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	365	LEU	0	-0.017	-0.024	52.991	0.001	0.001	0.000	0.000	0.000	0.000
289	A	366	VAL	0	-0.025	-0.016	47.998	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	367	ASN	0	0.043	-0.010	48.083	0.000	0.000	0.000	0.000	0.000	0.000
291	A	368	ARG	1	0.879	0.928	45.570	0.014	0.014	0.000	0.000	0.000	0.000
292	A	369	GLY	0	0.013	0.005	44.077	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	370	THR	0	-0.085	-0.034	43.980	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	371	ALA	0	0.021	-0.026	39.062	0.001	0.001	0.000	0.000	0.000	0.000
295	A	372	SER	0	0.036	0.020	35.417	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	373	ALA	0	0.042	0.022	38.042	0.001	0.001	0.000	0.000	0.000	0.000
297	A	374	SER	0	-0.005	-0.015	39.488	0.001	0.001	0.000	0.000	0.000	0.000
298	A	375	GLU	-1	-0.733	-0.825	39.949	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	376	VAL	0	-0.043	-0.009	38.069	0.001	0.001	0.000	0.000	0.000	0.000
300	A	377	LEU	0	-0.011	0.006	41.372	0.001	0.001	0.000	0.000	0.000	0.000
301	A	378	ALA	0	0.026	-0.003	44.611	0.001	0.001	0.000	0.000	0.000	0.000
302	A	379	GLY	0	0.022	0.009	44.431	0.001	0.001	0.000	0.000	0.000	0.000
303	A	380	ALA	0	0.000	0.014	44.383	0.001	0.001	0.000	0.000	0.000	0.000
304	A	381	LEU	0	-0.023	-0.020	46.015	0.001	0.001	0.000	0.000	0.000	0.000
305	A	382	LYS	1	0.903	0.953	48.868	0.018	0.018	0.000	0.000	0.000	0.000
306	A	383	ASP	-1	-0.848	-0.943	45.846	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	384	SER	0	-0.066	-0.039	49.013	0.001	0.001	0.000	0.000	0.000	0.000
308	A	385	LYS	1	0.902	0.952	50.619	0.018	0.018	0.000	0.000	0.000	0.000
309	A	386	ARG	1	0.768	0.889	52.201	0.022	0.022	0.000	0.000	0.000	0.000
310	A	387	GLY	0	0.008	-0.009	53.328	0.000	0.000	0.000	0.000	0.000	0.000
311	A	388	LEU	0	-0.057	-0.013	53.894	0.000	0.000	0.000	0.000	0.000	0.000
312	A	389	ILE	0	-0.025	0.000	50.088	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	390	ALA	0	0.053	0.023	53.137	0.001	0.001	0.000	0.000	0.000	0.000
314	A	391	GLY	0	-0.024	-0.006	53.370	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	392	GLU	-1	-0.745	-0.862	49.651	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	393	ARG	1	0.894	0.934	42.757	0.015	0.015	0.000	0.000	0.000	0.000
317	A	394	THR	0	-0.059	-0.023	43.324	0.000	0.000	0.000	0.000	0.000	0.000
318	A	395	PHE	0	-0.028	-0.023	37.624	0.001	0.001	0.000	0.000	0.000	0.000
319	A	396	GLY	0	0.044	0.030	39.811	0.001	0.001	0.000	0.000	0.000	0.000
320	A	397	LYS	1	0.865	0.951	33.317	0.039	0.039	0.000	0.000	0.000	0.000
321	A	398	GLY	0	0.039	0.000	35.464	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	399	LEU	0	-0.069	-0.018	29.596	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	400	ILE	0	0.038	0.024	28.517	0.000	0.000	0.000	0.000	0.000	0.000
324	A	401	GLN	0	-0.021	-0.037	25.560	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	402	THR	0	-0.036	-0.017	22.548	0.000	0.000	0.000	0.000	0.000	0.000
326	A	403	VAL	0	-0.018	-0.021	21.390	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	404	VAL	0	-0.031	-0.014	16.593	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	405	ASP	-1	-0.831	-0.909	17.943	-0.168	-0.168	0.000	0.000	0.000	0.000
329	A	406	LEU	0	-0.059	-0.033	12.456	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	407	SER	0	-0.051	-0.074	10.432	0.023	0.023	0.000	0.000	0.000	0.000
331	A	408	ASP	-1	-0.811	-0.866	12.716	-0.287	-0.287	0.000	0.000	0.000	0.000
332	A	409	GLY	0	0.002	0.001	14.475	0.033	0.033	0.000	0.000	0.000	0.000
333	A	410	SER	0	-0.068	-0.057	14.676	0.030	0.030	0.000	0.000	0.000	0.000
334	A	411	GLY	0	0.036	-0.004	17.234	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	412	VAL	0	-0.015	-0.003	15.406	0.012	0.012	0.000	0.000	0.000	0.000
336	A	413	ALA	0	-0.023	0.010	18.501	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	414	VAL	0	0.029	0.004	19.012	0.007	0.007	0.000	0.000	0.000	0.000
338	A	415	THR	0	0.001	0.013	21.877	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	416	VAL	0	-0.003	-0.016	22.699	0.000	0.000	0.000	0.000	0.000	0.000
340	A	417	ALA	0	-0.032	-0.018	25.018	0.002	0.002	0.000	0.000	0.000	0.000
341	A	418	ARG	1	0.874	0.939	28.608	0.035	0.035	0.000	0.000	0.000	0.000
342	A	419	TYR	0	0.020	0.015	32.059	0.000	0.000	0.000	0.000	0.000	0.000
343	A	420	GLN	0	-0.054	-0.045	35.563	0.001	0.001	0.000	0.000	0.000	0.000
344	A	421	THR	0	0.018	0.021	38.279	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	422	PRO	0	-0.003	-0.005	41.560	0.000	0.000	0.000	0.000	0.000	0.000
346	A	423	ALA	0	-0.043	-0.002	43.548	0.000	0.000	0.000	0.000	0.000	0.000
347	A	424	GLY	0	-0.021	-0.010	40.035	0.001	0.001	0.000	0.000	0.000	0.000
348	A	425	VAL	0	-0.033	-0.004	40.008	0.001	0.001	0.000	0.000	0.000	0.000
349	A	426	ASP	-1	-0.837	-0.914	35.144	-0.031	-0.031	0.000	0.000	0.000	0.000
350	A	427	ILE	0	0.055	0.030	37.711	0.001	0.001	0.000	0.000	0.000	0.000
351	A	428	ASN	0	0.004	-0.003	33.385	0.000	0.000	0.000	0.000	0.000	0.000
352	A	429	LYS	1	0.883	0.956	33.945	0.023	0.023	0.000	0.000	0.000	0.000
353	A	430	ILE	0	0.012	-0.016	38.638	0.002	0.002	0.000	0.000	0.000	0.000
354	A	431	GLY	0	-0.008	0.007	40.995	0.001	0.001	0.000	0.000	0.000	0.000
355	A	432	VAL	0	-0.039	-0.023	42.583	0.000	0.000	0.000	0.000	0.000	0.000
356	A	433	SER	0	0.026	-0.002	45.757	0.001	0.001	0.000	0.000	0.000	0.000
357	A	434	PRO	0	0.000	-0.002	49.106	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	435	ASP	-1	-0.907	-0.950	52.394	-0.016	-0.016	0.000	0.000	0.000	0.000
359	A	436	VAL	0	-0.013	-0.015	55.189	0.001	0.001	0.000	0.000	0.000	0.000
360	A	437	GLN	0	0.002	0.002	53.647	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	438	LEU	0	-0.030	-0.019	56.108	0.001	0.001	0.000	0.000	0.000	0.000
362	A	439	ASP	-1	-0.814	-0.896	56.017	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	440	PRO	0	-0.029	-0.028	52.601	0.000	0.000	0.000	0.000	0.000	0.000
364	A	441	GLU	-1	-0.910	-0.953	54.332	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	442	VAL	0	-0.013	0.016	56.757	0.000	0.000	0.000	0.000	0.000	0.000
366	A	443	LEU	0	-0.051	-0.023	57.864	0.000	0.000	0.000	0.000	0.000	0.000
367	A	444	PRO	0	0.036	0.033	57.327	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	445	THR	0	0.024	-0.001	53.171	0.000	0.000	0.000	0.000	0.000	0.000
369	A	446	ASP	-1	-0.867	-0.911	56.207	-0.018	-0.018	0.000	0.000	0.000	0.000
370	A	447	LEU	0	0.041	-0.006	57.867	0.001	0.001	0.000	0.000	0.000	0.000
371	A	448	GLU	-1	-0.953	-0.963	60.739	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	449	GLY	0	0.005	-0.022	62.535	0.001	0.001	0.000	0.000	0.000	0.000
373	A	450	VAL	0	-0.034	-0.019	58.821	0.001	0.001	0.000	0.000	0.000	0.000
374	A	452	ARG	1	0.964	1.001	63.598	0.014	0.014	0.000	0.000	0.000	0.000
375	A	453	VAL	0	-0.014	-0.016	63.411	0.001	0.001	0.000	0.000	0.000	0.000
376	A	454	LEU	0	0.007	0.005	61.741	0.000	0.000	0.000	0.000	0.000	0.000
377	A	455	GLY	0	0.020	0.019	65.878	0.000	0.000	0.000	0.000	0.000	0.000
378	A	456	SER	0	-0.096	-0.033	68.046	0.001	0.001	0.000	0.000	0.000	0.000
379	A	457	ASP	-1	-0.921	-0.975	70.241	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	458	ALA	0	-0.034	-0.014	67.633	0.000	0.000	0.000	0.000	0.000	0.000
381	A	459	ALA	0	-0.016	0.012	65.955	0.000	0.000	0.000	0.000	0.000	0.000
382	A	460	PRO	0	0.012	0.003	61.522	0.000	0.000	0.000	0.000	0.000	0.000
383	A	461	ARG	1	0.937	0.964	63.773	0.010	0.010	0.000	0.000	0.000	0.000
384	A	462	LEU	0	-0.047	-0.018	58.995	0.000	0.000	0.000	0.000	0.000	0.000
385	A	463	PHE	0	0.031	0.015	59.935	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:78:VAL)