FMO DATABASE

FMODB ID: 66LKZ

Calculation Name: 1RH5-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RH5

Chain ID: A

ChEMBL ID:

UniProt ID: Q57817

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	414
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6779159.598586
FMO2-HF: Nuclear repulsion	6623067.978611
FMO2-HF: Total energy	-156091.619974
FMO2-MP2: Total energy	-156548.153708

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:1:ACE )

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

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.
-0.251	1.327	0.017	-0.714	-0.882	0

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.009

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	3	LYS	1	0.943	0.977	3.527	0.306	1.387	0.009	-0.507	-0.583	0.001
4	A	4	LEU	0	0.076	0.036	4.662	0.158	0.306	0.000	-0.014	-0.135	0.000
5	A	5	ILE	0	0.023	0.014	6.499	0.015	0.015	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.020	0.023	8.438	0.099	0.099	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.014	-0.023	9.671	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.011	-0.010	7.369	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.927	-0.955	11.266	-0.298	-0.298	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.879	0.935	13.870	0.133	0.133	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.077	-0.012	12.397	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.026	0.021	16.197	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.883	-0.967	16.294	-0.189	-0.189	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.014	0.012	19.764	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.901	-0.945	22.165	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.027	0.027	21.209	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.020	0.006	24.751	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.019	0.018	28.430	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.926	0.967	30.341	0.052	0.052	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.945	-0.968	31.774	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.030	0.020	30.317	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.020	0.000	34.144	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.086	0.029	35.688	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.918	0.943	36.981	0.032	0.032	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.873	-0.951	35.850	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.950	0.972	30.618	0.057	0.057	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.028	0.007	33.725	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.963	0.987	35.952	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.040	0.022	31.443	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.035	0.013	32.255	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.055	-0.035	33.280	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.025	0.016	34.110	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.026	0.018	29.073	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.018	0.001	32.410	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	-0.015	34.381	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.011	-0.006	32.478	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.056	-0.076	30.491	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.016	-0.032	33.225	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.015	-0.004	36.723	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.014	-0.009	29.956	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.017	-0.001	35.127	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.097	-0.053	36.144	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.050	0.002	37.028	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.808	-0.913	37.072	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.047	-0.031	33.178	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.028	-0.033	36.366	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.044	0.000	37.354	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.032	-0.018	39.759	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.002	0.014	42.249	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.037	0.015	42.541	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.054	-0.043	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.032	0.023	37.980	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.038	-0.010	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.004	0.024	39.938	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.047	-0.005	36.277	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.009	0.023	31.665	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.961	-0.978	34.887	0.026	0.026	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.017	-0.036	29.919	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.014	0.015	24.432	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.026	0.030	29.903	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.035	0.005	31.343	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.026	0.001	26.361	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.057	-0.028	26.361	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.067	0.058	27.850	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.015	0.054	29.231	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.927	0.968	31.045	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.039	-0.013	32.201	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.049	0.032	34.198	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.039	-0.024	34.502	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.014	0.009	32.493	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.002	0.005	29.952	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.019	0.005	30.446	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.012	-0.006	24.696	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.023	-0.003	26.036	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.013	-0.026	22.991	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.009	0.010	22.578	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.009	0.006	20.219	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.042	0.021	18.339	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.006	-0.002	17.893	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.004	0.013	18.343	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.007	-0.011	14.574	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.003	-0.002	14.359	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.041	-0.014	15.445	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.008	0.001	11.734	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.019	-0.010	7.578	0.091	0.091	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.024	-0.016	11.488	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.003	0.010	14.071	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.041	-0.028	9.365	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.011	-0.009	7.651	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.009	0.005	10.000	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.064	-0.017	13.645	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.064	0.025	12.064	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.131	-0.050	10.365	0.044	0.044	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.012	-0.002	4.929	0.240	0.240	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.031	-0.005	6.747	-0.245	-0.245	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.048	-0.028	5.283	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.792	-0.821	7.751	-0.170	-0.170	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.019	-0.039	8.795	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.105	-0.079	11.188	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.013	-0.006	11.353	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.031	0.007	11.270	-0.074	-0.074	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.853	-0.946	8.356	-1.178	-1.178	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.012	0.020	6.845	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.984	0.992	7.837	0.242	0.242	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.055	0.024	9.947	0.052	0.052	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.024	-0.009	3.851	-0.558	-0.209	0.008	-0.193	-0.164	-0.001
107	A	107	PHE	0	0.013	-0.002	7.024	0.229	0.229	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.033	-0.001	8.312	0.125	0.125	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.046	0.026	10.423	0.073	0.073	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.042	-0.032	6.470	0.142	0.142	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.004	0.002	8.498	0.126	0.126	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.904	0.972	11.567	0.153	0.153	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.007	0.011	10.464	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.015	-0.006	10.198	0.028	0.028	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.025	-0.016	12.762	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.035	0.009	15.436	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.048	-0.013	12.530	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.009	-0.028	16.111	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.000	0.036	18.502	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.038	0.008	20.123	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.013	0.017	17.993	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.773	-0.930	21.364	0.077	0.077	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.027	0.036	23.595	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.031	-0.020	24.311	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.016	-0.023	23.323	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.015	-0.015	26.571	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.019	-0.005	29.070	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.012	0.015	29.801	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.051	-0.039	30.492	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.052	-0.032	32.196	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.057	-0.024	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.011	-0.010	32.089	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.038	0.011	36.927	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.015	0.004	38.935	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.001	0.008	33.980	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.010	-0.007	37.075	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.026	0.009	34.902	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.048	0.042	34.244	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.018	0.019	34.943	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.032	0.022	33.329	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.024	0.010	28.075	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.029	-0.029	30.832	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.024	0.016	32.136	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.002	0.011	26.612	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.030	-0.011	27.230	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.023	-0.004	28.270	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.010	-0.001	27.342	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.001	-0.006	24.081	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.000	-0.004	24.723	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.055	0.035	26.622	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.007	-0.015	23.545	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.007	-0.001	21.489	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.051	-0.010	23.185	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.004	0.002	25.080	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.008	-0.007	18.797	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.026	-0.019	19.018	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.023	-0.018	23.243	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.838	-0.942	21.088	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.860	-0.947	18.502	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.001	0.005	22.774	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.011	0.004	26.311	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.037	-0.016	22.651	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.786	0.918	19.484	0.119	0.119	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.091	-0.105	25.651	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.061	-0.028	28.678	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.039	-0.029	29.813	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.041	-0.016	28.509	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.026	0.007	24.000	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.088	0.042	24.681	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.015	-0.002	21.651	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.005	-0.002	25.111	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.027	0.005	27.856	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.017	-0.003	26.253	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.031	0.031	26.662	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.007	-0.003	30.509	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.000	0.003	33.272	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.032	0.015	33.528	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.010	-0.005	34.115	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.033	-0.029	36.575	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.006	0.005	38.361	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.000	0.007	38.281	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.041	-0.022	40.139	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.004	-0.019	42.692	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.003	0.009	43.539	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.016	0.006	44.481	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.041	-0.012	46.007	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.041	-0.043	48.215	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.046	0.035	48.662	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.032	-0.037	49.475	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.889	-0.926	49.613	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.077	-0.031	49.888	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.027	0.013	46.150	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.031	0.012	51.073	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.009	0.013	53.078	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.936	0.968	52.397	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.000	-0.026	55.085	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.030	0.012	56.928	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.049	0.037	59.394	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.013	0.004	59.794	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.089	-0.043	60.019	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.072	-0.029	62.903	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.028	-0.011	64.901	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.023	-0.005	66.340	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.017	0.001	63.068	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.016	-0.021	60.354	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.071	0.052	56.151	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.070	0.007	54.378	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.925	-0.945	52.481	0.012	0.012	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.038	-0.017	51.659	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.021	-0.028	52.013	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.022	0.007	50.226	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.079	0.051	46.262	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.001	-0.002	46.214	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.009	0.008	47.716	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.072	0.043	45.438	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.048	-0.039	42.561	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.001	-0.003	43.668	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.010	-0.007	44.409	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.013	0.005	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.006	-0.004	40.938	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.009	0.005	41.442	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.009	0.008	40.295	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.007	-0.009	36.138	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.012	-0.008	38.021	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.005	0.013	39.803	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.046	0.008	36.141	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.921	-0.962	33.728	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.105	-0.065	36.867	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.043	0.021	37.538	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.880	0.928	37.045	0.010	0.010	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.016	0.018	35.278	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.892	-0.943	37.669	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.013	0.012	34.191	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.003	-0.007	38.732	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.013	-0.015	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.010	0.010	42.480	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.064	0.015	40.841	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.001	0.037	45.414	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.830	0.905	43.276	0.019	0.019	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.097	0.044	49.430	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.969	0.981	51.375	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.055	0.017	52.193	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.032	0.018	48.583	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.040	-0.037	46.607	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.063	0.031	44.895	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.879	0.921	42.190	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.007	0.015	34.166	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.032	-0.011	37.719	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.026	0.006	31.916	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.900	0.940	32.345	0.017	0.017	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.008	0.008	32.804	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.076	0.059	30.673	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.083	-0.067	24.628	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.006	0.015	24.024	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.078	-0.049	25.125	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.107	0.013	27.644	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.046	0.015	21.312	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.007	-0.013	23.619	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.003	0.001	24.682	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.012	0.007	24.336	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.034	0.012	19.359	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.037	0.018	22.733	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.031	0.015	25.031	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.026	0.000	23.201	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.037	0.014	20.965	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.004	-0.012	23.469	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.048	0.040	27.006	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.036	-0.034	22.406	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.028	-0.012	24.445	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.055	-0.044	26.217	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.018	25.179	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	TRP	0	0.033	-0.014	20.253	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.023	0.010	26.485	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.017	-0.011	29.425	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.020	-0.029	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.015	-0.026	25.740	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.033	0.021	29.887	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.888	0.978	33.487	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.086	-0.038	28.526	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.022	-0.034	32.746	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.020	0.025	30.154	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.070	0.051	31.219	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.004	-0.029	27.415	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.067	-0.031	25.713	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.051	-0.017	30.173	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	HIS	0	-0.004	0.011	33.830	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.037	0.005	31.118	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.941	-0.974	37.821	0.033	0.033	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.004	0.023	40.545	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.001	-0.006	40.753	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.961	0.968	35.983	-0.033	-0.033	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.016	0.008	34.873	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.037	-0.023	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.783	-0.924	37.553	0.053	0.053	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.046	0.042	34.233	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.034	-0.024	28.309	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.026	0.004	30.994	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	TYR	0	0.013	0.050	31.825	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.005	-0.021	33.931	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.054	-0.034	28.087	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.055	-0.014	32.082	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.063	-0.050	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.033	-0.005	36.589	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.004	-0.001	36.211	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.044	0.026	41.066	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.059	-0.026	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.016	-0.008	46.109	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.020	0.010	45.112	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.016	0.015	44.482	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.052	-0.030	45.823	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.011	0.004	46.189	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.826	-0.929	43.888	0.030	0.030	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.030	-0.007	43.440	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.008	0.013	42.364	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	HIS	0	0.042	0.021	36.177	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.022	0.011	38.248	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.021	-0.010	38.328	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	VAL	0	0.007	0.010	35.957	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.019	0.020	32.577	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.001	-0.008	33.379	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.010	0.005	32.391	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.062	0.029	29.821	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	MET	0	0.017	0.068	28.599	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	ILE	0	-0.024	0.010	29.039	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	ILE	0	-0.009	0.000	27.482	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.040	-0.083	24.135	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	CYS	0	-0.049	0.001	24.309	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.002	-0.017	24.938	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.053	0.005	20.213	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.019	-0.007	18.615	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.031	0.010	20.581	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.067	-0.042	19.783	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.049	0.014	16.278	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	TRP	0	0.045	0.050	16.971	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.037	-0.027	18.443	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.962	-0.981	15.260	-0.018	-0.018	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.014	-0.031	12.613	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.072	-0.019	14.816	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	339	GLY	0	-0.033	-0.027	17.600	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.090	-0.030	19.271	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.653	-0.813	18.744	-0.044	-0.044	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.051	-0.049	21.411	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.961	0.983	16.471	0.026	0.026	0.000	0.000	0.000	0.000
344	A	344	SER	0	0.005	0.005	18.401	-0.016	-0.016	0.000	0.000	0.000	0.000
345	A	345	MET	0	-0.042	-0.030	20.757	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.036	-0.016	24.144	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.978	0.994	20.906	0.116	0.116	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.889	0.962	20.410	0.082	0.082	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.049	-0.018	26.047	0.004	0.004	0.000	0.000	0.000	0.000
350	A	350	NME	0	0.015	0.019	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	361	ACE	0	0.019	-0.002	33.162	0.000	0.000	0.000	0.000	0.000	0.000
352	A	362	SER	0	0.029	0.000	30.430	0.001	0.001	0.000	0.000	0.000	0.000
353	A	363	GLU	-1	-0.772	-0.892	25.040	-0.065	-0.065	0.000	0.000	0.000	0.000
354	A	364	LYS	1	0.947	0.962	22.963	0.045	0.045	0.000	0.000	0.000	0.000
355	A	365	ALA	0	-0.006	0.030	28.046	0.005	0.005	0.000	0.000	0.000	0.000
356	A	366	ILE	0	0.025	0.013	28.954	0.005	0.005	0.000	0.000	0.000	0.000
357	A	367	GLU	-1	-0.827	-0.916	23.251	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	368	HIS	0	-0.059	-0.068	27.113	0.005	0.005	0.000	0.000	0.000	0.000
359	A	369	ARG	1	0.959	0.998	28.797	0.022	0.022	0.000	0.000	0.000	0.000
360	A	370	LEU	0	-0.007	-0.003	26.337	0.004	0.004	0.000	0.000	0.000	0.000
361	A	371	LYS	1	0.870	0.943	23.925	0.017	0.017	0.000	0.000	0.000	0.000
362	A	372	ARG	1	0.906	0.962	27.379	0.011	0.011	0.000	0.000	0.000	0.000
363	A	373	TYR	0	0.011	-0.013	30.682	0.002	0.002	0.000	0.000	0.000	0.000
364	A	374	ILE	0	0.000	0.014	24.716	0.002	0.002	0.000	0.000	0.000	0.000
365	A	375	PRO	0	0.009	0.007	25.176	0.002	0.002	0.000	0.000	0.000	0.000
366	A	376	PRO	0	0.044	0.018	26.833	0.003	0.003	0.000	0.000	0.000	0.000
367	A	377	LEU	0	0.048	0.021	29.385	0.001	0.001	0.000	0.000	0.000	0.000
368	A	378	THR	0	-0.003	0.008	23.751	0.000	0.000	0.000	0.000	0.000	0.000
369	A	379	VAL	0	0.025	0.006	26.573	0.002	0.002	0.000	0.000	0.000	0.000
370	A	380	MET	0	-0.011	-0.007	28.300	0.001	0.001	0.000	0.000	0.000	0.000
371	A	381	SER	0	-0.004	0.000	28.778	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	382	SER	0	0.018	0.018	26.271	0.001	0.001	0.000	0.000	0.000	0.000
373	A	383	ALA	0	0.036	0.017	28.526	0.001	0.001	0.000	0.000	0.000	0.000
374	A	384	PHE	0	-0.007	0.001	31.261	0.000	0.000	0.000	0.000	0.000	0.000
375	A	385	VAL	0	0.035	0.017	29.276	0.000	0.000	0.000	0.000	0.000	0.000
376	A	386	GLY	0	0.075	0.014	31.106	0.001	0.001	0.000	0.000	0.000	0.000
377	A	387	PHE	0	-0.027	-0.023	31.606	0.001	0.001	0.000	0.000	0.000	0.000
378	A	388	LEU	0	-0.022	-0.045	35.197	0.000	0.000	0.000	0.000	0.000	0.000
379	A	389	ALA	0	-0.004	0.002	32.367	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	390	THR	0	0.011	0.000	34.354	0.001	0.001	0.000	0.000	0.000	0.000
381	A	391	ILE	0	-0.031	0.012	36.229	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	392	ALA	0	0.016	-0.007	37.086	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	393	ASN	0	0.006	0.012	34.108	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	394	PHE	0	-0.063	-0.035	38.450	0.000	0.000	0.000	0.000	0.000	0.000
385	A	395	ILE	0	-0.044	-0.023	41.443	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	396	GLY	0	0.046	0.034	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	397	ALA	0	-0.022	-0.032	41.370	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	398	LEU	0	-0.035	0.011	41.160	0.001	0.001	0.000	0.000	0.000	0.000
389	A	399	GLY	0	0.053	0.018	39.248	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	400	GLY	0	0.006	-0.015	36.530	0.001	0.001	0.000	0.000	0.000	0.000
391	A	401	GLY	0	0.055	0.055	36.870	0.002	0.002	0.000	0.000	0.000	0.000
392	A	402	THR	0	0.065	-0.018	31.579	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	403	GLY	0	0.038	0.028	32.981	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	404	VAL	0	-0.001	0.017	34.417	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	405	LEU	0	-0.035	0.001	32.167	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	406	LEU	0	0.002	-0.013	28.850	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	407	THR	0	0.033	0.009	32.042	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	408	VAL	0	0.014	0.022	34.309	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	409	SER	0	-0.054	-0.037	31.774	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	410	ILE	0	-0.066	-0.023	29.475	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	411	VAL	0	0.013	-0.006	31.882	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	412	TYR	0	-0.003	0.010	34.979	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	413	ARG	1	0.968	0.968	27.744	0.020	0.020	0.000	0.000	0.000	0.000
404	A	414	MET	0	-0.021	-0.004	31.811	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	415	TYR	0	0.018	0.012	33.200	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	416	GLU	-1	-0.930	-0.975	33.041	-0.026	-0.026	0.000	0.000	0.000	0.000
407	A	417	GLN	0	0.001	-0.004	29.012	0.003	0.003	0.000	0.000	0.000	0.000
408	A	418	LEU	0	0.026	0.015	32.939	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	419	LEU	0	-0.014	-0.021	36.249	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	420	ARG	1	0.910	0.970	30.423	0.040	0.040	0.000	0.000	0.000	0.000
411	A	421	GLU	-1	-0.827	-0.906	31.371	-0.059	-0.059	0.000	0.000	0.000	0.000
412	A	422	ARG	1	0.800	0.924	34.955	0.030	0.030	0.000	0.000	0.000	0.000
413	A	423	THR	0	-0.051	-0.035	37.165	0.002	0.002	0.000	0.000	0.000	0.000
414	A	424	NME	0	0.025	0.029	33.986	-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:1:ACE )