FMO DATABASE

FMODB ID: YQK72

Calculation Name: 1RH5-A-Xray310

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: 2021-09-06

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. 1.20200116

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	-6779155.954229
FMO2-HF: Nuclear repulsion	6623064.33288
FMO2-HF: Total energy	-156091.621348
FMO2-MP2: Total energy	-156548.155993

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	1.335	0.017	-0.717	-0.886	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	3.514	0.309	1.395	0.009	-0.510	-0.585	0.001
4	A	4	LEU	0	0.076	0.036	4.662	0.159	0.308	0.000	-0.014	-0.135	0.000
5	A	5	ILE	0	0.023	0.014	6.507	0.014	0.014	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.020	0.023	8.437	0.099	0.099	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.014	-0.023	9.675	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.011	-0.010	7.358	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.927	-0.955	11.261	-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	-0.076	-0.012	12.392	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.027	0.021	16.192	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.880	-0.964	16.279	-0.189	-0.189	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.014	0.013	19.751	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.901	-0.945	22.150	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.027	0.027	21.190	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.020	0.006	24.733	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.019	0.018	28.411	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.926	0.967	30.323	0.052	0.052	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.945	-0.968	31.754	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.030	0.020	30.297	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.020	0.000	34.123	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.086	0.029	35.665	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.918	0.943	36.959	0.032	0.032	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.873	-0.951	35.831	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.950	0.972	30.595	0.057	0.057	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.028	0.007	33.705	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.963	0.987	35.933	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.040	0.022	31.428	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.035	0.013	32.236	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.055	-0.035	33.262	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.025	0.016	34.096	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.026	0.018	29.057	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.018	0.001	32.395	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	-0.015	34.365	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.011	-0.006	32.466	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.056	-0.076	30.478	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.016	-0.032	33.213	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.015	-0.004	36.711	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.014	-0.009	29.947	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.017	-0.001	35.118	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.097	-0.053	36.134	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.050	0.002	37.021	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.808	-0.913	37.065	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.047	-0.031	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.028	-0.033	36.363	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.044	-0.001	37.355	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.032	-0.018	39.760	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.002	0.014	42.251	-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	42.551	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.032	0.023	37.977	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.039	-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	39.936	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.047	-0.005	36.271	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.009	0.023	31.663	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.961	-0.978	34.881	0.026	0.026	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.017	-0.036	29.914	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.014	0.015	24.427	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.026	0.030	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.035	0.005	31.332	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.026	0.001	26.348	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.057	-0.028	26.351	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.068	0.058	27.839	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.015	0.054	29.223	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.927	0.968	31.035	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.039	-0.013	32.195	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.049	0.032	34.193	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.039	-0.024	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.014	0.009	32.486	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.002	0.005	29.944	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.019	0.006	30.442	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.012	-0.006	24.692	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.023	-0.003	26.028	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.013	-0.026	22.977	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.009	0.010	22.567	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.009	0.006	20.213	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.042	0.021	18.327	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.006	-0.002	17.881	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.004	0.013	18.337	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.007	-0.011	14.565	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.003	-0.002	14.348	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.041	-0.014	15.431	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.008	0.001	11.729	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.019	-0.010	7.561	0.091	0.091	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.024	-0.016	11.501	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.003	0.010	14.082	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.041	-0.028	9.363	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.011	-0.009	7.661	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.009	0.005	10.009	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.064	-0.017	13.652	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.064	0.025	12.066	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.131	-0.050	10.370	0.043	0.043	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.012	-0.002	4.934	0.240	0.240	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.031	-0.005	6.744	-0.244	-0.244	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.048	-0.028	5.284	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.792	-0.821	7.750	-0.170	-0.170	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.019	-0.039	8.801	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.105	-0.079	11.191	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.013	-0.006	11.350	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	-0.854	-0.947	8.351	-1.178	-1.178	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.012	0.020	6.847	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.984	0.992	7.845	0.242	0.242	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.055	0.024	9.952	0.052	0.052	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.024	-0.008	3.846	-0.562	-0.211	0.008	-0.193	-0.166	-0.001
107	A	107	PHE	0	0.013	-0.002	7.003	0.229	0.229	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.033	-0.001	8.289	0.124	0.124	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.046	0.026	10.407	0.073	0.073	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.042	-0.032	6.462	0.142	0.142	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.004	0.002	8.485	0.126	0.126	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.897	0.966	11.553	0.152	0.152	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.006	0.010	10.459	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.015	-0.006	10.196	0.028	0.028	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.025	-0.015	12.758	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.036	0.009	15.431	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.048	-0.013	12.532	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.009	-0.028	16.108	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.000	0.036	18.500	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.038	0.008	20.125	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.013	0.017	17.995	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.773	-0.930	21.366	0.077	0.077	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.027	0.036	23.594	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.031	-0.020	24.317	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.016	-0.023	23.325	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.015	-0.015	26.574	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.019	-0.005	29.070	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.012	0.015	29.804	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.051	-0.039	30.495	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.052	-0.032	32.198	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.057	-0.024	32.921	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.011	-0.010	32.088	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.038	0.011	36.929	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.015	0.004	38.939	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.001	0.008	33.986	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.010	-0.007	37.082	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.027	0.009	34.910	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.048	0.042	34.251	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.018	0.018	34.948	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.032	0.022	33.334	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.024	0.010	28.082	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.029	-0.029	30.836	-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	-0.001	0.011	26.615	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.030	-0.011	27.234	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.023	-0.004	28.269	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.010	-0.001	27.339	-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	24.719	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.055	0.035	26.618	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.007	-0.015	23.539	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.007	-0.001	21.484	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.052	-0.010	23.178	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.004	0.002	25.069	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.008	-0.007	18.786	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.025	-0.018	19.010	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.023	-0.018	23.230	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.838	-0.942	21.071	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.859	-0.947	18.487	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.001	0.005	22.757	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.011	0.004	26.294	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.037	-0.016	22.631	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.787	0.918	19.466	0.118	0.118	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.091	-0.105	25.631	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.061	-0.028	28.659	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.039	-0.029	29.792	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.041	-0.016	28.487	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.026	0.007	23.980	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.088	0.042	24.662	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.015	-0.002	21.632	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.004	-0.002	25.095	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.027	0.005	27.837	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.017	-0.003	26.238	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.031	0.031	26.646	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.007	-0.003	30.494	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.000	0.003	33.255	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.032	0.015	33.513	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.010	-0.005	34.100	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.033	-0.029	36.559	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.006	0.005	38.346	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.000	0.007	38.274	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.041	-0.022	40.123	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.004	-0.019	42.677	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.003	0.009	43.527	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.016	0.006	44.468	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.041	-0.012	45.994	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.041	-0.043	48.201	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.046	0.035	48.649	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.032	-0.037	49.462	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.889	-0.926	49.602	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.077	-0.031	49.875	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.027	0.013	46.138	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.031	0.012	51.058	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.009	0.013	53.063	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.936	0.968	52.386	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.000	-0.026	55.071	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.030	0.012	56.915	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.049	0.037	59.380	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.013	0.004	59.781	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.089	-0.043	60.004	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.072	-0.029	62.889	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.028	-0.011	64.889	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.023	-0.005	66.327	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.017	0.001	63.057	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.016	-0.021	60.340	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.071	0.052	56.140	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.070	0.007	54.365	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.925	-0.945	52.469	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.038	-0.017	51.648	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.021	-0.028	51.998	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.022	0.007	50.213	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.079	0.051	46.249	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.001	-0.002	46.200	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.009	0.008	47.700	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.072	0.043	45.423	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.048	-0.039	42.544	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.001	-0.003	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.010	-0.007	44.422	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.013	0.005	39.174	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.006	-0.004	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.009	0.005	41.455	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.009	0.008	40.308	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.007	-0.009	36.151	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.012	-0.008	38.034	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.005	0.013	39.815	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.046	0.008	36.152	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.921	-0.962	33.740	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.105	-0.065	36.879	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.043	0.021	37.548	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.880	0.928	37.054	0.010	0.010	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.016	0.018	35.286	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.892	-0.943	37.676	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.013	0.012	34.196	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.003	-0.007	38.736	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.013	-0.015	38.679	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.010	0.010	42.483	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	0.000	0.037	45.415	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.830	0.905	43.274	0.019	0.019	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.097	0.044	49.429	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.969	0.981	51.376	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.055	0.017	52.194	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.032	0.018	48.584	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.040	-0.037	46.610	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.063	0.031	44.899	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.879	0.921	42.194	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.007	0.015	34.172	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.032	-0.011	37.724	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.026	0.006	31.922	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.900	0.940	32.355	0.017	0.017	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.008	0.008	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.076	0.059	30.684	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.083	-0.067	24.633	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.006	0.015	24.034	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.078	-0.049	25.135	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.107	0.013	27.655	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.046	0.015	21.325	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.007	-0.013	23.631	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.003	0.001	24.694	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.012	0.007	24.319	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.034	0.012	19.342	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.037	0.018	22.718	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.031	0.015	25.018	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.026	0.000	23.189	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.037	0.014	20.958	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.004	-0.012	23.461	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.048	0.039	26.997	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.036	-0.034	22.399	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.028	-0.011	24.440	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.054	-0.044	26.214	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.018	25.176	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	TRP	0	0.033	-0.014	20.255	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.023	0.010	26.486	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.017	-0.011	29.426	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.020	-0.029	27.951	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.015	-0.026	25.745	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.036	0.023	29.892	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.887	0.978	33.491	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.086	-0.038	28.536	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.022	-0.034	32.753	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.020	0.025	30.163	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.069	0.051	31.225	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.004	-0.029	27.421	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.067	-0.031	25.715	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.051	-0.017	30.175	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	HIS	0	-0.005	0.011	33.832	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.038	0.004	31.113	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.941	-0.975	37.821	0.033	0.033	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.005	0.022	40.545	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.001	-0.006	40.750	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.961	0.967	35.980	-0.033	-0.033	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.017	0.008	34.871	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.037	-0.023	36.808	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.783	-0.924	37.551	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	28.308	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.026	0.004	30.991	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	TYR	0	0.013	0.050	31.822	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.005	-0.021	33.927	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.054	-0.034	28.081	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.055	-0.015	32.074	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.063	-0.050	34.445	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.033	-0.005	36.579	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.004	-0.002	36.200	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.044	0.026	41.056	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.059	-0.026	42.495	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.016	-0.008	46.097	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.020	0.010	45.101	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.016	0.015	44.473	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.052	-0.030	45.813	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.011	0.004	46.182	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.826	-0.929	43.882	0.030	0.030	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.030	-0.007	43.432	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.008	0.013	42.358	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	HIS	0	0.042	0.022	36.171	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.022	0.011	38.240	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.021	-0.010	38.340	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	VAL	0	0.007	0.010	35.968	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.017	0.019	32.566	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.001	-0.008	33.391	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.010	0.005	32.400	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.062	0.029	29.833	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	MET	0	0.018	0.068	28.612	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	ILE	0	-0.023	0.010	29.050	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	ILE	0	-0.009	0.000	27.491	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.040	-0.083	24.147	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	CYS	0	-0.049	0.001	24.320	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.002	-0.017	24.949	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.053	0.005	20.225	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.019	-0.007	18.628	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.031	0.010	20.592	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.067	-0.042	19.789	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.049	0.014	16.287	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	TRP	0	0.045	0.050	16.979	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.037	-0.027	18.452	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.962	-0.981	15.263	-0.018	-0.018	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.013	-0.031	12.621	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.073	-0.019	14.824	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	339	GLY	0	-0.033	-0.027	17.608	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.090	-0.030	19.277	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.653	-0.813	18.746	-0.044	-0.044	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.051	-0.049	21.415	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.961	0.983	16.469	0.026	0.026	0.000	0.000	0.000	0.000
344	A	344	SER	0	0.005	0.005	18.403	-0.016	-0.016	0.000	0.000	0.000	0.000
345	A	345	MET	0	-0.042	-0.030	20.758	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.036	-0.016	24.143	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.978	0.994	20.902	0.115	0.115	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.889	0.962	20.414	0.082	0.082	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.049	-0.018	26.048	0.004	0.004	0.000	0.000	0.000	0.000
350	A	350	NME	0	0.015	0.019	29.290	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	361	ACE	0	0.020	-0.002	33.163	0.000	0.000	0.000	0.000	0.000	0.000
352	A	362	SER	0	0.031	0.001	30.333	0.001	0.001	0.000	0.000	0.000	0.000
353	A	363	GLU	-1	-0.776	-0.894	25.037	-0.065	-0.065	0.000	0.000	0.000	0.000
354	A	364	LYS	1	0.947	0.962	22.956	0.045	0.045	0.000	0.000	0.000	0.000
355	A	365	ALA	0	-0.006	0.030	28.042	0.005	0.005	0.000	0.000	0.000	0.000
356	A	366	ILE	0	0.026	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	23.247	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	368	HIS	0	-0.058	-0.068	27.111	0.005	0.005	0.000	0.000	0.000	0.000
359	A	369	ARG	1	0.959	0.998	28.795	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	23.926	0.016	0.016	0.000	0.000	0.000	0.000
362	A	372	ARG	1	0.906	0.961	27.380	0.011	0.011	0.000	0.000	0.000	0.000
363	A	373	TYR	0	0.011	-0.013	30.684	0.002	0.002	0.000	0.000	0.000	0.000
364	A	374	ILE	0	0.000	0.014	24.719	0.002	0.002	0.000	0.000	0.000	0.000
365	A	375	PRO	0	0.009	0.007	25.178	0.002	0.002	0.000	0.000	0.000	0.000
366	A	376	PRO	0	0.044	0.018	26.837	0.003	0.003	0.000	0.000	0.000	0.000
367	A	377	LEU	0	0.048	0.021	29.391	0.001	0.001	0.000	0.000	0.000	0.000
368	A	378	THR	0	-0.003	0.008	23.758	0.000	0.000	0.000	0.000	0.000	0.000
369	A	379	VAL	0	0.025	0.006	26.579	0.002	0.002	0.000	0.000	0.000	0.000
370	A	380	MET	0	-0.011	-0.007	28.307	0.001	0.001	0.000	0.000	0.000	0.000
371	A	381	SER	0	-0.004	0.000	28.787	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	382	SER	0	0.018	0.018	26.280	0.001	0.001	0.000	0.000	0.000	0.000
373	A	383	ALA	0	0.036	0.017	28.536	0.001	0.001	0.000	0.000	0.000	0.000
374	A	384	PHE	0	-0.007	0.001	31.270	0.000	0.000	0.000	0.000	0.000	0.000
375	A	385	VAL	0	0.035	0.018	29.287	0.000	0.000	0.000	0.000	0.000	0.000
376	A	386	GLY	0	0.075	0.014	31.118	0.001	0.001	0.000	0.000	0.000	0.000
377	A	387	PHE	0	-0.027	-0.023	31.618	0.001	0.001	0.000	0.000	0.000	0.000
378	A	388	LEU	0	-0.023	-0.045	35.210	0.000	0.000	0.000	0.000	0.000	0.000
379	A	389	ALA	0	-0.004	0.002	32.381	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	390	THR	0	0.011	0.000	34.366	0.001	0.001	0.000	0.000	0.000	0.000
381	A	391	ILE	0	-0.030	0.013	36.242	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	392	ALA	0	0.016	-0.007	37.072	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	393	ASN	0	0.005	0.012	34.094	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	394	PHE	0	-0.063	-0.035	38.437	0.000	0.000	0.000	0.000	0.000	0.000
385	A	395	ILE	0	-0.043	-0.023	41.431	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	396	GLY	0	0.046	0.034	41.322	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	397	ALA	0	-0.022	-0.032	41.355	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	398	LEU	0	-0.035	0.011	41.147	0.001	0.001	0.000	0.000	0.000	0.000
389	A	399	GLY	0	0.053	0.018	39.234	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	400	GLY	0	0.008	-0.015	36.516	0.001	0.001	0.000	0.000	0.000	0.000
391	A	401	GLY	0	0.053	0.055	36.856	0.002	0.002	0.000	0.000	0.000	0.000
392	A	402	THR	0	0.065	-0.018	31.565	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	403	GLY	0	0.038	0.028	32.965	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	404	VAL	0	-0.001	0.017	34.402	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	405	LEU	0	-0.034	0.001	32.181	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	406	LEU	0	0.002	-0.013	28.831	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	407	THR	0	0.033	0.009	32.024	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	408	VAL	0	0.014	0.022	34.290	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	409	SER	0	-0.054	-0.037	31.787	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	410	ILE	0	-0.066	-0.023	29.457	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	411	VAL	0	0.013	-0.006	31.861	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	412	TYR	0	-0.003	0.010	34.991	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	413	ARG	1	0.968	0.968	27.755	0.019	0.019	0.000	0.000	0.000	0.000
404	A	414	MET	0	-0.021	-0.004	31.790	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	415	TYR	0	0.018	0.012	33.178	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	416	GLU	-1	-0.930	-0.975	33.051	-0.026	-0.026	0.000	0.000	0.000	0.000
407	A	417	GLN	0	0.001	-0.003	29.021	0.003	0.003	0.000	0.000	0.000	0.000
408	A	418	LEU	0	0.026	0.015	32.950	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	419	LEU	0	-0.014	-0.021	36.261	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	420	ARG	1	0.910	0.970	30.433	0.040	0.040	0.000	0.000	0.000	0.000
411	A	421	GLU	-1	-0.827	-0.906	31.349	-0.058	-0.058	0.000	0.000	0.000	0.000
412	A	422	ARG	1	0.800	0.924	34.965	0.030	0.030	0.000	0.000	0.000	0.000
413	A	423	THR	0	-0.051	-0.035	37.174	0.002	0.002	0.000	0.000	0.000	0.000
414	A	424	NME	0	0.026	0.029	34.012	-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 )