FMO DATABASE

FMODB ID: YZN72

Calculation Name: 4APL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4APL

Chain ID: A

ChEMBL ID:

UniProt ID: A2A114

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7003738.225648
FMO2-HF: Nuclear repulsion	6840933.320258
FMO2-HF: Total energy	-162804.90539
FMO2-MP2: Total energy	-163270.894877

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:62:THR)

Summations of interaction energy for fragment #1(A:62:THR)

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.
-19.798	-14.224	9.316	-6.893	-7.997	-0.007

Interaction energy analysis for fragmet #1(A:62:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.007

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	64	GLN	0	-0.054	-0.033	2.464	-1.795	1.471	0.211	-1.664	-1.812	-0.001
4	A	65	ASN	0	0.071	0.029	4.220	1.080	1.241	-0.001	-0.033	-0.128	0.000
5	A	66	PRO	0	0.006	0.023	6.037	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	67	PHE	0	0.016	-0.016	7.271	-0.181	-0.181	0.000	0.000	0.000	0.000
7	A	68	GLN	0	-0.019	-0.008	9.162	-0.157	-0.157	0.000	0.000	0.000	0.000
8	A	69	THR	0	0.000	0.003	10.274	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	70	PRO	0	0.022	-0.001	11.610	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	71	GLU	-1	-0.896	-0.947	15.072	0.217	0.217	0.000	0.000	0.000	0.000
11	A	72	LEU	0	-0.012	-0.004	11.417	0.001	0.001	0.000	0.000	0.000	0.000
12	A	73	LYS	1	0.916	0.968	14.145	-0.248	-0.248	0.000	0.000	0.000	0.000
13	A	74	ALA	0	0.044	0.027	15.806	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	75	PHE	0	-0.008	-0.004	17.631	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	76	LEU	0	-0.018	-0.018	14.258	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	77	GLU	-1	-0.890	-0.951	18.539	0.129	0.129	0.000	0.000	0.000	0.000
17	A	78	ARG	1	0.786	0.916	20.697	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	79	TYR	0	-0.068	-0.044	20.697	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	80	ASN	0	-0.033	-0.023	22.119	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	81	VAL	0	-0.026	-0.004	24.377	0.000	0.000	0.000	0.000	0.000	0.000
21	A	82	THR	0	0.014	-0.006	26.333	0.000	0.000	0.000	0.000	0.000	0.000
22	A	83	LEU	0	-0.041	-0.013	22.506	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	84	HIS	0	0.002	-0.004	26.688	0.001	0.001	0.000	0.000	0.000	0.000
24	A	85	HIS	0	-0.035	-0.024	29.134	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	86	GLN	0	-0.014	-0.015	30.769	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	87	SER	0	0.015	-0.016	32.535	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	88	GLY	0	0.038	0.043	34.328	0.002	0.002	0.000	0.000	0.000	0.000
28	A	89	VAL	0	-0.029	-0.028	32.636	0.002	0.002	0.000	0.000	0.000	0.000
29	A	90	ASN	0	0.007	0.013	35.996	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	91	VAL	0	-0.021	-0.014	38.532	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	92	ASP	-1	-0.778	-0.863	38.927	0.033	0.033	0.000	0.000	0.000	0.000
32	A	93	LEU	0	-0.050	-0.044	40.249	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	94	GLY	0	0.112	0.063	39.205	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	95	GLN	0	-0.086	-0.038	40.185	0.003	0.003	0.000	0.000	0.000	0.000
35	A	96	ASP	-1	-0.769	-0.888	42.631	0.019	0.019	0.000	0.000	0.000	0.000
36	A	97	LYS	1	0.743	0.860	44.642	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	98	GLU	-1	-0.897	-0.947	48.934	0.017	0.017	0.000	0.000	0.000	0.000
38	A	99	VAL	0	-0.042	-0.027	52.527	0.001	0.001	0.000	0.000	0.000	0.000
39	A	100	ASP	-1	-0.797	-0.892	55.227	0.015	0.015	0.000	0.000	0.000	0.000
40	A	101	GLY	0	-0.010	0.005	57.628	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	102	LYS	1	0.910	0.959	55.896	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	103	LEU	0	0.007	0.009	49.268	0.001	0.001	0.000	0.000	0.000	0.000
43	A	104	TYR	0	-0.020	-0.017	50.657	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	105	ARG	1	0.880	0.951	42.355	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	106	GLU	-1	-0.702	-0.806	44.688	0.027	0.027	0.000	0.000	0.000	0.000
46	A	107	ALA	0	-0.038	-0.003	42.036	0.001	0.001	0.000	0.000	0.000	0.000
47	A	108	ALA	0	-0.012	-0.027	39.196	0.000	0.000	0.000	0.000	0.000	0.000
48	A	109	GLY	0	0.014	0.016	36.099	0.002	0.002	0.000	0.000	0.000	0.000
49	A	110	LEU	0	-0.003	-0.004	33.436	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	111	CYS	0	-0.079	-0.003	27.358	0.003	0.003	0.000	0.000	0.000	0.000
51	A	112	PRO	0	-0.036	-0.006	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	113	VAL	0	0.002	-0.014	34.565	0.002	0.002	0.000	0.000	0.000	0.000
53	A	114	TRP	0	-0.020	-0.020	34.227	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	115	GLY	0	0.032	0.004	36.853	0.000	0.000	0.000	0.000	0.000	0.000
55	A	116	LYS	1	0.770	0.908	39.177	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	117	TYR	0	-0.063	-0.038	40.747	0.000	0.000	0.000	0.000	0.000	0.000
57	A	118	ILE	0	0.001	0.005	44.347	0.000	0.000	0.000	0.000	0.000	0.000
58	A	119	GLN	0	-0.040	-0.025	46.816	0.000	0.000	0.000	0.000	0.000	0.000
59	A	120	LEU	0	-0.014	0.002	48.852	0.000	0.000	0.000	0.000	0.000	0.000
60	A	121	HIS	0	-0.059	-0.024	49.845	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	122	GLN	0	0.017	-0.023	54.883	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	123	PRO	0	0.022	0.018	58.159	0.000	0.000	0.000	0.000	0.000	0.000
63	A	124	ASN	0	-0.010	0.001	57.475	0.001	0.001	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.851	0.921	61.170	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	126	PRO	0	0.005	0.021	63.822	0.000	0.000	0.000	0.000	0.000	0.000
66	A	127	PRO	0	-0.034	-0.028	64.672	0.000	0.000	0.000	0.000	0.000	0.000
67	A	128	TYR	0	-0.020	-0.031	60.262	0.000	0.000	0.000	0.000	0.000	0.000
68	A	129	LYS	1	0.810	0.890	58.077	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	130	ASN	0	-0.002	0.006	54.478	0.000	0.000	0.000	0.000	0.000	0.000
70	A	131	ASN	0	0.013	-0.001	52.633	0.001	0.001	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.061	0.028	46.105	0.000	0.000	0.000	0.000	0.000	0.000
72	A	133	LEU	0	-0.021	-0.007	48.482	0.001	0.001	0.000	0.000	0.000	0.000
73	A	134	GLU	-1	-0.830	-0.896	52.530	0.013	0.013	0.000	0.000	0.000	0.000
74	A	135	ASP	-1	-0.808	-0.871	55.877	0.015	0.015	0.000	0.000	0.000	0.000
75	A	136	ILE	0	-0.011	0.014	56.121	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	137	PRO	0	-0.027	-0.008	58.600	0.000	0.000	0.000	0.000	0.000	0.000
77	A	138	THR	0	-0.003	-0.020	62.192	0.000	0.000	0.000	0.000	0.000	0.000
78	A	139	GLU	-1	-0.833	-0.929	65.355	0.010	0.010	0.000	0.000	0.000	0.000
79	A	140	ALA	0	-0.019	-0.013	67.745	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	141	GLU	-1	-0.875	-0.925	64.732	0.010	0.010	0.000	0.000	0.000	0.000
81	A	142	TYR	0	-0.046	-0.033	65.036	0.000	0.000	0.000	0.000	0.000	0.000
82	A	143	GLN	0	-0.027	-0.029	66.833	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	144	LYS	1	0.862	0.931	70.251	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	145	SER	0	-0.042	-0.018	66.315	0.000	0.000	0.000	0.000	0.000	0.000
85	A	146	GLY	0	-0.005	0.015	68.471	0.000	0.000	0.000	0.000	0.000	0.000
86	A	147	ASN	0	-0.028	0.028	65.089	0.001	0.001	0.000	0.000	0.000	0.000
87	A	148	PRO	0	0.033	0.016	60.786	0.000	0.000	0.000	0.000	0.000	0.000
88	A	149	LEU	0	0.010	-0.010	58.641	0.000	0.000	0.000	0.000	0.000	0.000
89	A	150	PRO	0	-0.023	-0.003	60.697	0.000	0.000	0.000	0.000	0.000	0.000
90	A	151	GLY	0	0.000	-0.002	59.401	0.000	0.000	0.000	0.000	0.000	0.000
91	A	152	GLY	0	-0.032	-0.020	55.265	0.000	0.000	0.000	0.000	0.000	0.000
92	A	153	PHE	0	0.015	-0.021	49.219	0.000	0.000	0.000	0.000	0.000	0.000
93	A	154	ASN	0	0.011	0.023	52.914	0.002	0.002	0.000	0.000	0.000	0.000
94	A	155	MET	0	-0.009	-0.007	53.599	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	156	ASN	0	0.020	0.006	55.448	0.001	0.001	0.000	0.000	0.000	0.000
96	A	157	PHE	0	0.020	0.015	58.061	0.000	0.000	0.000	0.000	0.000	0.000
97	A	158	VAL	0	-0.022	-0.020	59.255	0.001	0.001	0.000	0.000	0.000	0.000
98	A	159	THR	0	-0.017	-0.008	59.557	0.000	0.000	0.000	0.000	0.000	0.000
99	A	160	PRO	0	0.078	0.044	61.507	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	161	ALA	0	-0.061	-0.028	63.326	0.000	0.000	0.000	0.000	0.000	0.000
101	A	162	GLY	0	0.008	0.003	64.922	0.000	0.000	0.000	0.000	0.000	0.000
102	A	163	GLN	0	-0.050	-0.024	60.124	0.000	0.000	0.000	0.000	0.000	0.000
103	A	164	ARG	1	0.825	0.870	57.580	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	165	ILE	0	-0.006	0.000	53.769	0.001	0.001	0.000	0.000	0.000	0.000
105	A	166	SER	0	0.018	0.017	52.850	0.002	0.002	0.000	0.000	0.000	0.000
106	A	167	PRO	0	0.036	0.018	52.460	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	168	TYR	0	-0.016	-0.012	51.603	0.000	0.000	0.000	0.000	0.000	0.000
108	A	169	PRO	0	0.020	0.006	51.263	0.001	0.001	0.000	0.000	0.000	0.000
109	A	170	MET	0	0.025	0.036	45.422	0.001	0.001	0.000	0.000	0.000	0.000
110	A	171	GLU	-1	-0.828	-0.916	49.655	0.023	0.023	0.000	0.000	0.000	0.000
111	A	172	LEU	0	-0.037	-0.017	51.794	0.000	0.000	0.000	0.000	0.000	0.000
112	A	173	LEU	0	-0.002	0.008	47.532	0.000	0.000	0.000	0.000	0.000	0.000
113	A	174	GLU	-1	-0.847	-0.914	46.916	0.031	0.031	0.000	0.000	0.000	0.000
114	A	175	LYS	1	0.792	0.893	49.094	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	176	SER	0	0.039	0.033	50.952	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	177	SER	0	0.040	0.010	50.029	0.001	0.001	0.000	0.000	0.000	0.000
117	A	178	LYS	1	0.875	0.931	49.433	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	179	ILE	0	-0.019	-0.002	45.790	0.001	0.001	0.000	0.000	0.000	0.000
119	A	180	LYS	1	0.881	0.925	42.943	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	181	ALA	0	0.008	0.028	40.654	0.001	0.001	0.000	0.000	0.000	0.000
121	A	182	SER	0	-0.051	-0.047	37.446	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	183	THR	0	-0.030	0.012	37.278	0.000	0.000	0.000	0.000	0.000	0.000
123	A	184	GLU	-1	-0.761	-0.840	39.669	0.031	0.031	0.000	0.000	0.000	0.000
124	A	185	LEU	0	0.024	0.000	37.265	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	186	GLY	0	0.044	0.006	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	187	LYS	1	0.907	0.954	40.117	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	188	CYS	0	-0.079	-0.016	43.743	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	189	ALA	0	0.050	0.030	40.600	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	190	GLU	-1	-0.747	-0.863	42.530	0.036	0.036	0.000	0.000	0.000	0.000
130	A	191	PHE	0	-0.057	-0.036	44.020	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	192	ALA	0	0.062	0.026	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	193	TYR	0	-0.023	0.007	43.207	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	194	LYS	1	0.761	0.870	45.550	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	195	THR	0	-0.044	-0.018	48.751	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	196	THR	0	-0.065	-0.037	49.951	0.000	0.000	0.000	0.000	0.000	0.000
136	A	197	ALA	0	0.020	0.010	51.511	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	198	MET	0	-0.052	-0.027	53.996	0.001	0.001	0.000	0.000	0.000	0.000
138	A	199	ASP	-1	-0.765	-0.879	57.560	0.016	0.016	0.000	0.000	0.000	0.000
139	A	200	LYS	1	0.906	0.932	59.058	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	201	SER	0	-0.101	-0.052	62.166	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	202	ASN	0	-0.086	-0.045	61.513	0.000	0.000	0.000	0.000	0.000	0.000
142	A	203	GLN	0	-0.039	-0.017	59.239	0.001	0.001	0.000	0.000	0.000	0.000
143	A	204	ALA	0	-0.002	0.004	54.551	0.000	0.000	0.000	0.000	0.000	0.000
144	A	205	THR	0	0.064	0.046	52.980	0.000	0.000	0.000	0.000	0.000	0.000
145	A	206	GLN	0	0.004	-0.004	47.910	0.002	0.002	0.000	0.000	0.000	0.000
146	A	207	TYR	0	-0.004	0.010	47.980	0.001	0.001	0.000	0.000	0.000	0.000
147	A	208	ARG	1	0.837	0.904	45.339	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	209	TYR	0	-0.009	0.015	47.368	0.000	0.000	0.000	0.000	0.000	0.000
149	A	210	PRO	0	0.001	-0.003	44.401	0.002	0.002	0.000	0.000	0.000	0.000
150	A	211	PHE	0	-0.017	-0.017	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	212	VAL	0	0.006	-0.002	43.785	0.001	0.001	0.000	0.000	0.000	0.000
152	A	213	TYR	0	-0.031	-0.054	42.666	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	214	ASP	-1	-0.806	-0.914	44.186	0.022	0.022	0.000	0.000	0.000	0.000
154	A	215	SER	0	0.037	-0.003	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	216	LYS	1	0.866	0.930	44.901	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	217	ARG	1	0.911	0.953	47.236	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	218	ARG	1	0.809	0.879	45.651	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	219	LEU	0	-0.030	0.002	48.748	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	221	TYR	0	0.009	-0.007	48.180	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	222	ILE	0	0.008	-0.003	48.222	0.001	0.001	0.000	0.000	0.000	0.000
161	A	223	LEU	0	-0.024	-0.008	47.086	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	224	SER	0	0.026	0.006	50.504	0.001	0.001	0.000	0.000	0.000	0.000
163	A	225	VAL	0	-0.033	-0.005	50.932	0.000	0.000	0.000	0.000	0.000	0.000
164	A	226	SER	0	0.001	-0.016	47.377	0.000	0.000	0.000	0.000	0.000	0.000
165	A	227	MET	0	-0.022	0.002	47.062	0.001	0.001	0.000	0.000	0.000	0.000
166	A	228	GLN	0	-0.012	-0.022	42.545	0.001	0.001	0.000	0.000	0.000	0.000
167	A	229	ARG	1	0.858	0.883	41.882	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	230	MET	0	-0.059	0.005	47.433	0.000	0.000	0.000	0.000	0.000	0.000
169	A	231	GLU	-1	-0.793	-0.887	46.631	0.007	0.007	0.000	0.000	0.000	0.000
170	A	232	GLY	0	0.049	0.006	51.228	0.000	0.000	0.000	0.000	0.000	0.000
171	A	233	SER	0	0.072	0.039	54.041	0.000	0.000	0.000	0.000	0.000	0.000
172	A	234	LYS	1	0.869	0.939	55.729	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	235	TYR	0	-0.086	-0.057	54.197	0.000	0.000	0.000	0.000	0.000	0.000
174	A	236	CYS	0	-0.033	-0.011	52.513	0.001	0.001	0.000	0.000	0.000	0.000
175	A	237	SER	0	-0.023	0.013	57.255	0.000	0.000	0.000	0.000	0.000	0.000
176	A	238	THR	0	0.046	0.010	54.863	0.001	0.001	0.000	0.000	0.000	0.000
177	A	239	ASN	0	-0.051	-0.055	56.950	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	240	ASP	-1	-0.829	-0.902	59.372	0.005	0.005	0.000	0.000	0.000	0.000
179	A	241	ASP	-1	-0.926	-0.932	60.257	0.002	0.002	0.000	0.000	0.000	0.000
180	A	242	PRO	0	-0.032	-0.044	59.558	0.000	0.000	0.000	0.000	0.000	0.000
181	A	243	VAL	0	0.030	0.009	62.778	0.000	0.000	0.000	0.000	0.000	0.000
182	A	244	ASN	0	-0.015	0.002	65.531	0.001	0.001	0.000	0.000	0.000	0.000
183	A	245	LEU	0	-0.003	0.004	60.218	0.000	0.000	0.000	0.000	0.000	0.000
184	A	246	THR	0	0.015	0.003	61.304	0.000	0.000	0.000	0.000	0.000	0.000
185	A	247	TRP	0	0.002	-0.012	55.147	0.000	0.000	0.000	0.000	0.000	0.000
186	A	248	TYR	0	0.024	0.034	54.078	0.000	0.000	0.000	0.000	0.000	0.000
187	A	250	PHE	0	0.015	-0.013	48.966	0.000	0.000	0.000	0.000	0.000	0.000
188	A	251	GLU	-1	-0.801	-0.892	45.398	0.009	0.009	0.000	0.000	0.000	0.000
189	A	252	PRO	0	-0.028	0.006	41.649	0.000	0.000	0.000	0.000	0.000	0.000
190	A	253	GLN	0	-0.052	-0.017	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	254	LYS	1	0.931	0.989	34.287	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	255	SER	0	0.013	0.013	40.413	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	256	PRO	0	0.050	0.010	38.741	0.002	0.002	0.000	0.000	0.000	0.000
194	A	257	THR	0	-0.045	-0.030	39.781	0.001	0.001	0.000	0.000	0.000	0.000
195	A	258	ALA	0	0.002	0.015	42.584	0.001	0.001	0.000	0.000	0.000	0.000
196	A	259	ASN	0	0.007	-0.013	42.970	0.001	0.001	0.000	0.000	0.000	0.000
197	A	260	HIS	0	0.004	-0.001	39.224	0.003	0.003	0.000	0.000	0.000	0.000
198	A	261	ASN	0	-0.086	-0.042	40.664	0.001	0.001	0.000	0.000	0.000	0.000
199	A	262	LEU	0	0.010	0.031	42.640	0.000	0.000	0.000	0.000	0.000	0.000
200	A	263	ILE	0	0.000	-0.003	38.218	0.001	0.001	0.000	0.000	0.000	0.000
201	A	264	PHE	0	0.044	0.032	40.191	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	265	GLY	0	0.040	0.012	39.277	0.003	0.003	0.000	0.000	0.000	0.000
203	A	266	SER	0	0.023	0.023	39.156	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	267	ALA	0	0.055	0.014	40.843	0.002	0.002	0.000	0.000	0.000	0.000
205	A	268	TYR	0	-0.037	-0.043	39.434	0.001	0.001	0.000	0.000	0.000	0.000
206	A	269	VAL	0	-0.041	-0.004	36.490	0.002	0.002	0.000	0.000	0.000	0.000
207	A	270	GLY	0	-0.046	-0.036	37.996	0.002	0.002	0.000	0.000	0.000	0.000
208	A	271	LYS	1	0.808	0.899	37.600	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	272	ASP	-1	-0.838	-0.908	35.841	0.050	0.050	0.000	0.000	0.000	0.000
210	A	273	PRO	0	-0.014	0.003	36.329	0.003	0.003	0.000	0.000	0.000	0.000
211	A	274	ASP	-1	-0.761	-0.875	35.340	0.052	0.052	0.000	0.000	0.000	0.000
212	A	275	ALA	0	-0.037	-0.007	32.203	0.005	0.005	0.000	0.000	0.000	0.000
213	A	276	PHE	0	0.037	-0.004	30.951	0.006	0.006	0.000	0.000	0.000	0.000
214	A	277	LEU	0	-0.006	-0.003	31.040	0.002	0.002	0.000	0.000	0.000	0.000
215	A	278	THR	0	-0.017	-0.009	26.905	0.005	0.005	0.000	0.000	0.000	0.000
216	A	279	LYS	1	0.905	0.957	26.141	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	281	PRO	0	0.018	0.033	25.859	0.004	0.004	0.000	0.000	0.000	0.000
218	A	282	ASN	0	0.001	-0.014	27.596	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	283	GLN	0	0.006	0.033	27.797	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	284	ALA	0	-0.012	-0.005	27.365	0.003	0.003	0.000	0.000	0.000	0.000
221	A	285	LEU	0	0.034	0.012	20.254	0.003	0.003	0.000	0.000	0.000	0.000
222	A	286	LYS	1	0.875	0.922	24.055	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	287	GLY	0	-0.008	-0.002	21.864	0.012	0.012	0.000	0.000	0.000	0.000
224	A	288	TYR	0	-0.002	-0.014	15.411	0.006	0.006	0.000	0.000	0.000	0.000
225	A	289	ARG	1	0.748	0.895	18.690	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	290	PHE	0	0.028	0.001	17.988	0.022	0.022	0.000	0.000	0.000	0.000
227	A	291	GLY	0	0.055	0.016	16.692	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	292	HIS	0	-0.061	-0.046	15.918	0.004	0.004	0.000	0.000	0.000	0.000
229	A	293	TRP	0	-0.007	-0.002	6.027	0.036	0.036	0.000	0.000	0.000	0.000
230	A	294	THR	0	0.016	-0.005	12.720	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	295	ASN	0	-0.059	-0.033	12.042	0.005	0.005	0.000	0.000	0.000	0.000
232	A	296	GLY	0	0.009	0.003	7.922	-0.140	-0.140	0.000	0.000	0.000	0.000
233	A	297	ARG	1	0.719	0.812	7.092	0.144	0.144	0.000	0.000	0.000	0.000
234	A	298	CYS	0	-0.112	-0.044	9.448	0.057	0.057	0.000	0.000	0.000	0.000
235	A	299	HIS	1	0.838	0.931	11.956	0.167	0.167	0.000	0.000	0.000	0.000
236	A	300	ASP	-1	-0.685	-0.821	15.406	0.015	0.015	0.000	0.000	0.000	0.000
237	A	301	TYR	0	0.026	-0.034	17.992	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	302	THR	0	-0.123	-0.078	21.098	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	303	GLU	-1	-0.777	-0.837	16.434	-0.168	-0.168	0.000	0.000	0.000	0.000
240	A	304	LEU	0	-0.057	-0.018	18.407	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	305	ALA	0	0.005	-0.009	21.977	0.006	0.006	0.000	0.000	0.000	0.000
242	A	306	ASP	-1	-0.911	-0.939	24.939	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.021	-0.008	23.709	0.012	0.012	0.000	0.000	0.000	0.000
244	A	308	TRP	0	-0.052	-0.022	26.764	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	309	ILE	0	0.004	-0.001	26.006	0.004	0.004	0.000	0.000	0.000	0.000
246	A	310	GLU	-1	-0.837	-0.904	29.916	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	311	ALA	0	-0.034	-0.032	32.371	0.002	0.002	0.000	0.000	0.000	0.000
248	A	312	VAL	0	-0.024	-0.007	32.313	0.002	0.002	0.000	0.000	0.000	0.000
249	A	313	ASP	-1	-0.858	-0.912	34.952	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	314	SER	0	-0.043	-0.040	35.060	0.001	0.001	0.000	0.000	0.000	0.000
251	A	315	LYS	1	0.888	0.928	30.116	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.029	0.014	32.515	0.002	0.002	0.000	0.000	0.000	0.000
253	A	317	GLN	0	-0.011	-0.024	35.311	0.001	0.001	0.000	0.000	0.000	0.000
254	A	318	CYS	0	-0.086	-0.017	28.793	0.006	0.006	0.000	0.000	0.000	0.000
255	A	319	TRP	0	-0.033	-0.023	31.529	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	320	VAL	0	0.029	0.016	32.652	0.001	0.001	0.000	0.000	0.000	0.000
257	A	321	LYS	1	0.883	0.947	33.401	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	322	THR	0	-0.050	-0.018	29.387	0.000	0.000	0.000	0.000	0.000	0.000
259	A	323	PHE	0	0.014	-0.006	32.158	0.001	0.001	0.000	0.000	0.000	0.000
260	A	324	THR	0	-0.032	-0.034	35.287	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	325	ASN	0	-0.066	-0.027	32.703	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	326	ASP	-1	-0.857	-0.955	36.331	0.005	0.005	0.000	0.000	0.000	0.000
263	A	327	GLU	-1	-0.822	-0.883	32.614	0.002	0.002	0.000	0.000	0.000	0.000
264	A	328	VAL	0	-0.055	0.009	32.955	0.003	0.003	0.000	0.000	0.000	0.000
265	A	329	ALA	0	0.021	0.018	32.115	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	330	SER	0	-0.015	-0.027	34.099	0.001	0.001	0.000	0.000	0.000	0.000
267	A	331	ASP	-1	-0.682	-0.821	37.826	0.025	0.025	0.000	0.000	0.000	0.000
268	A	332	GLN	0	-0.005	0.000	40.468	0.000	0.000	0.000	0.000	0.000	0.000
269	A	333	PRO	0	0.042	0.036	42.993	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	334	ARG	1	0.950	0.969	39.766	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	335	THR	0	-0.028	-0.045	46.899	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	336	TYR	0	-0.027	0.000	46.674	0.000	0.000	0.000	0.000	0.000	0.000
273	A	337	PRO	0	-0.003	0.014	52.292	0.000	0.000	0.000	0.000	0.000	0.000
274	A	338	LEU	0	0.018	0.017	49.419	0.000	0.000	0.000	0.000	0.000	0.000
275	A	339	THR	0	-0.027	-0.004	53.205	0.000	0.000	0.000	0.000	0.000	0.000
276	A	340	SER	0	-0.100	-0.059	55.561	0.000	0.000	0.000	0.000	0.000	0.000
277	A	341	GLN	0	0.009	-0.015	57.683	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	342	HIS	0	-0.010	0.005	53.615	0.000	0.000	0.000	0.000	0.000	0.000
279	A	343	SER	0	-0.010	-0.030	58.546	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	344	TRP	0	0.034	0.001	59.867	0.000	0.000	0.000	0.000	0.000	0.000
281	A	345	ASN	0	-0.069	-0.023	60.651	0.001	0.001	0.000	0.000	0.000	0.000
282	A	346	ASP	-1	-0.870	-0.897	57.004	0.012	0.012	0.000	0.000	0.000	0.000
283	A	347	TRP	0	0.069	0.015	54.387	0.000	0.000	0.000	0.000	0.000	0.000
284	A	348	TRP	0	-0.025	-0.013	51.266	0.001	0.001	0.000	0.000	0.000	0.000
285	A	349	PRO	0	0.019	0.014	47.797	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	350	VAL	0	-0.013	-0.005	50.756	0.001	0.001	0.000	0.000	0.000	0.000
287	A	351	HIS	0	-0.047	-0.019	46.559	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	352	GLU	-1	-0.869	-0.951	48.691	0.011	0.011	0.000	0.000	0.000	0.000
289	A	353	LYS	1	0.902	0.945	47.064	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	354	ASP	-1	-0.946	-0.986	45.452	0.011	0.011	0.000	0.000	0.000	0.000
291	A	355	GLN	0	-0.010	0.010	44.080	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	356	PRO	0	-0.018	-0.012	39.944	0.001	0.001	0.000	0.000	0.000	0.000
293	A	357	HIS	0	0.014	0.010	38.000	0.001	0.001	0.000	0.000	0.000	0.000
294	A	358	SER	0	-0.040	-0.035	34.337	0.001	0.001	0.000	0.000	0.000	0.000
295	A	359	GLY	0	0.017	0.009	33.489	0.001	0.001	0.000	0.000	0.000	0.000
296	A	360	GLY	0	-0.011	-0.013	31.237	0.004	0.004	0.000	0.000	0.000	0.000
297	A	361	ASP	-1	-0.853	-0.924	29.115	0.037	0.037	0.000	0.000	0.000	0.000
298	A	362	GLY	0	0.005	-0.018	29.374	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	363	ARG	1	0.714	0.850	28.809	0.004	0.004	0.000	0.000	0.000	0.000
300	A	364	ASN	0	-0.010	-0.002	28.092	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	365	TYR	0	0.015	0.006	24.611	0.008	0.008	0.000	0.000	0.000	0.000
302	A	366	GLY	0	0.077	0.007	25.656	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	367	PHE	0	-0.055	-0.017	21.414	0.009	0.009	0.000	0.000	0.000	0.000
304	A	368	PHE	0	0.001	-0.002	25.803	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	369	TYR	0	0.022	0.000	24.541	0.007	0.007	0.000	0.000	0.000	0.000
306	A	370	PHE	0	-0.004	0.005	26.055	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	371	ASP	-1	-0.807	-0.886	26.083	-0.041	-0.041	0.000	0.000	0.000	0.000
308	A	372	SER	0	0.061	0.041	26.437	0.003	0.003	0.000	0.000	0.000	0.000
309	A	373	ASN	0	-0.030	-0.018	27.481	0.001	0.001	0.000	0.000	0.000	0.000
310	A	374	GLY	0	0.034	0.025	29.580	0.003	0.003	0.000	0.000	0.000	0.000
311	A	375	LYS	1	0.823	0.889	30.856	0.039	0.039	0.000	0.000	0.000	0.000
312	A	376	GLY	0	0.046	0.027	30.785	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	377	LYS	1	0.874	0.917	29.259	0.030	0.030	0.000	0.000	0.000	0.000
314	A	379	ALA	0	0.018	0.017	24.971	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	380	LEU	0	0.003	0.022	26.582	0.009	0.009	0.000	0.000	0.000	0.000
316	A	381	SER	0	0.039	0.011	24.173	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	382	HIS	0	0.038	0.005	26.112	0.009	0.009	0.000	0.000	0.000	0.000
318	A	383	LYS	1	0.844	0.936	18.127	-0.055	-0.055	0.000	0.000	0.000	0.000
319	A	384	ALA	0	0.026	0.027	21.914	0.005	0.005	0.000	0.000	0.000	0.000
320	A	385	PRO	0	-0.037	-0.001	18.559	0.001	0.001	0.000	0.000	0.000	0.000
321	A	386	ASP	-1	-0.736	-0.861	14.756	0.118	0.118	0.000	0.000	0.000	0.000
322	A	388	LEU	0	0.008	0.015	13.276	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	389	VAL	0	0.034	0.038	13.264	0.066	0.066	0.000	0.000	0.000	0.000
324	A	390	SER	0	-0.032	-0.019	14.633	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	391	ASP	-1	-0.811	-0.924	16.576	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	392	SER	0	-0.013	-0.015	19.977	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	393	LYS	1	0.897	0.944	22.781	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	394	ALA	0	0.003	0.030	22.348	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	395	VAL	0	-0.067	-0.035	24.413	0.008	0.008	0.000	0.000	0.000	0.000
330	A	396	SER	0	0.008	-0.004	22.183	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	397	TYR	0	-0.016	-0.019	24.706	0.003	0.003	0.000	0.000	0.000	0.000
332	A	398	THR	0	0.063	0.019	26.087	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	399	ALA	0	0.017	0.019	28.612	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	400	LEU	0	0.019	0.000	29.493	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	401	GLY	0	0.024	0.034	30.714	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	402	SER	0	-0.052	-0.044	31.712	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	403	LEU	0	0.004	0.001	32.008	0.002	0.002	0.000	0.000	0.000	0.000
338	A	404	SER	0	-0.003	-0.010	32.270	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	405	GLU	-1	-0.722	-0.849	28.168	0.048	0.048	0.000	0.000	0.000	0.000
340	A	406	GLU	-1	-0.953	-0.962	28.504	0.055	0.055	0.000	0.000	0.000	0.000
341	A	407	THR	0	-0.020	-0.030	29.731	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	408	PRO	0	0.011	0.025	31.925	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	409	ASP	-1	-0.875	-0.956	35.603	0.040	0.040	0.000	0.000	0.000	0.000
344	A	410	ILE	0	-0.005	-0.002	37.828	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	411	ILE	0	-0.044	-0.072	32.652	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	412	ILE	0	-0.013	0.019	33.976	0.004	0.004	0.000	0.000	0.000	0.000
347	A	413	PRO	0	-0.037	-0.002	34.680	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	414	SER	0	0.047	0.012	37.705	0.000	0.000	0.000	0.000	0.000	0.000
349	A	415	ASN	0	-0.035	-0.010	36.223	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	424	ASP	-1	-0.849	-0.945	21.688	0.128	0.128	0.000	0.000	0.000	0.000
351	A	425	GLU	-1	-0.882	-0.948	20.479	0.154	0.154	0.000	0.000	0.000	0.000
352	A	426	ALA	0	0.028	0.021	17.480	0.015	0.015	0.000	0.000	0.000	0.000
353	A	427	LEU	0	-0.061	-0.024	15.943	0.046	0.046	0.000	0.000	0.000	0.000
354	A	428	GLN	0	-0.060	-0.027	16.419	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	429	CYS	0	-0.044	0.009	10.218	0.041	0.041	0.000	0.000	0.000	0.000
356	A	430	ARG	1	0.914	0.927	14.565	-0.178	-0.178	0.000	0.000	0.000	0.000
357	A	431	SER	0	0.038	0.003	13.152	0.030	0.030	0.000	0.000	0.000	0.000
358	A	432	SER	0	-0.052	-0.032	12.628	0.002	0.002	0.000	0.000	0.000	0.000
359	A	433	GLU	-1	-0.868	-0.911	12.728	0.154	0.154	0.000	0.000	0.000	0.000
360	A	434	PHE	0	-0.060	-0.009	7.805	0.072	0.072	0.000	0.000	0.000	0.000
361	A	435	PRO	0	0.008	0.006	6.053	-0.028	-0.028	0.000	0.000	0.000	0.000
362	A	436	GLU	-1	-0.841	-0.922	7.004	0.060	0.060	0.000	0.000	0.000	0.000
363	A	437	THR	0	-0.028	-0.029	1.931	-9.313	-10.985	8.531	-3.112	-3.747	0.015
364	A	438	PHE	0	-0.009	-0.014	3.291	0.592	1.133	0.008	-0.147	-0.403	0.000
365	A	439	GLY	0	-0.013	0.011	2.671	-10.476	-7.442	0.568	-1.918	-1.683	-0.021
366	A	440	SER	0	-0.017	-0.021	4.030	0.964	1.208	-0.001	-0.019	-0.224	0.000
367	A	441	CYS	0	-0.047	-0.001	6.172	0.117	0.117	0.000	0.000	0.000	0.000
368	A	442	ASP	-1	-0.745	-0.857	9.743	-0.283	-0.283	0.000	0.000	0.000	0.000
369	A	443	VAL	0	0.040	-0.003	11.847	0.059	0.059	0.000	0.000	0.000	0.000
370	A	444	GLN	0	-0.063	-0.020	14.680	0.026	0.026	0.000	0.000	0.000	0.000
371	A	445	ALA	0	0.009	0.002	15.399	0.039	0.039	0.000	0.000	0.000	0.000
372	A	473	CYS	0	-0.190	-0.074	14.690	0.020	0.020	0.000	0.000	0.000	0.000
373	A	447	LYS	1	0.836	0.921	13.155	0.323	0.323	0.000	0.000	0.000	0.000
374	A	448	ARG	1	0.932	0.969	7.564	1.243	1.243	0.000	0.000	0.000	0.000
375	A	449	GLN	0	0.049	0.011	5.870	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	450	LYS	1	0.817	0.903	6.451	-0.255	-0.255	0.000	0.000	0.000	0.000
377	A	451	THR	0	-0.002	-0.009	5.721	-0.138	-0.138	0.000	0.000	0.000	0.000
378	A	452	SER	0	0.013	0.009	7.655	-0.065	-0.065	0.000	0.000	0.000	0.000
379	A	454	VAL	0	0.001	0.001	13.154	-0.061	-0.061	0.000	0.000	0.000	0.000
380	A	455	GLY	0	-0.001	0.000	16.469	0.003	0.003	0.000	0.000	0.000	0.000
381	A	456	GLY	0	0.002	0.002	18.106	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	457	GLN	0	0.040	0.016	16.793	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	458	ILE	0	0.011	0.008	10.989	0.009	0.009	0.000	0.000	0.000	0.000
384	A	459	GLN	0	-0.019	-0.010	12.522	-0.078	-0.078	0.000	0.000	0.000	0.000
385	A	460	SER	0	-0.022	-0.017	10.380	0.170	0.170	0.000	0.000	0.000	0.000
386	A	461	THR	0	0.022	0.018	10.741	-0.115	-0.115	0.000	0.000	0.000	0.000
387	A	462	SER	0	0.056	0.031	10.506	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	463	VAL	0	-0.034	-0.017	10.235	0.055	0.055	0.000	0.000	0.000	0.000
389	A	464	ASP	-1	-0.805	-0.904	12.508	-0.375	-0.375	0.000	0.000	0.000	0.000
390	A	466	THR	0	-0.027	-0.052	10.815	0.160	0.160	0.000	0.000	0.000	0.000
391	A	467	ALA	0	0.022	-0.007	13.237	0.022	0.022	0.000	0.000	0.000	0.000
392	A	468	GLU	-1	-0.928	-0.958	13.530	-0.269	-0.269	0.000	0.000	0.000	0.000
393	A	469	GLU	-1	-0.782	-0.887	8.531	-1.302	-1.302	0.000	0.000	0.000	0.000
394	A	470	GLN	0	-0.025	-0.027	13.090	0.063	0.063	0.000	0.000	0.000	0.000
395	A	471	ASN	0	-0.084	-0.024	16.204	0.055	0.055	0.000	0.000	0.000	0.000
396	A	472	ASP	-1	-0.889	-0.931	14.742	-0.286	-0.286	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:THR)