FMO DATABASE

FMODB ID: 9M4K2

Calculation Name: 5GJ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GJ7

Chain ID: A

ChEMBL ID:

UniProt ID: C8WV06

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	388
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6484986.413586
FMO2-HF: Nuclear repulsion	6334767.939074
FMO2-HF: Total energy	-150218.474512
FMO2-MP2: Total energy	-150658.432293

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-20.265	-17.929	15.979	-8.966	-9.348	-0.072

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.024

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	0	ALA	0	0.035	0.001	2.727	1.094	3.936	0.062	-1.515	-1.388	0.004
4	A	1	MET	0	-0.061	-0.021	4.133	-0.428	-0.313	-0.001	-0.040	-0.074	0.000
5	A	2	TYR	0	0.082	0.045	6.799	0.609	0.609	0.000	0.000	0.000	0.000
6	A	3	ASP	-1	-0.824	-0.881	7.969	-1.125	-1.125	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.056	-0.019	8.955	0.260	0.260	0.000	0.000	0.000	0.000
8	A	5	TYR	0	-0.028	-0.023	5.422	0.464	0.464	0.000	0.000	0.000	0.000
9	A	6	GLY	0	0.025	0.024	8.863	0.191	0.191	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.817	-0.901	9.115	-1.758	-1.758	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.075	-0.032	10.562	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.009	0.011	6.459	0.224	0.224	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.015	0.015	5.756	-0.353	-0.353	0.000	0.000	0.000	0.000
14	A	11	PRO	0	0.033	0.018	5.814	0.671	0.671	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.011	-0.018	8.861	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.800	-0.885	10.475	-1.241	-1.241	0.000	0.000	0.000	0.000
17	A	14	VAL	0	0.017	0.018	6.973	0.038	0.038	0.000	0.000	0.000	0.000
18	A	15	ARG	1	0.894	0.944	10.200	1.315	1.315	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.794	-0.855	12.236	-0.588	-0.588	0.000	0.000	0.000	0.000
20	A	17	ARG	1	0.741	0.821	10.286	1.411	1.411	0.000	0.000	0.000	0.000
21	A	18	LEU	0	-0.001	-0.016	9.756	0.025	0.025	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.733	0.843	14.156	0.713	0.713	0.000	0.000	0.000	0.000
23	A	20	ILE	0	0.007	0.010	17.456	0.072	0.072	0.000	0.000	0.000	0.000
24	A	21	THR	0	0.004	-0.023	14.712	0.063	0.063	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.810	0.876	12.522	1.416	1.416	0.000	0.000	0.000	0.000
26	A	23	ASP	-1	-0.855	-0.920	18.601	-0.532	-0.532	0.000	0.000	0.000	0.000
27	A	24	LEU	0	-0.041	-0.015	20.081	0.049	0.049	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.008	0.001	19.157	0.046	0.046	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.059	-0.048	21.303	0.019	0.019	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.043	0.018	24.039	0.038	0.038	0.000	0.000	0.000	0.000
31	A	28	PHE	0	-0.016	-0.027	21.886	0.025	0.025	0.000	0.000	0.000	0.000
32	A	29	HIS	0	0.000	-0.008	24.459	0.028	0.028	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.943	-0.957	26.328	-0.313	-0.313	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.824	0.901	28.451	0.338	0.338	0.000	0.000	0.000	0.000
35	A	32	ALA	0	-0.014	0.008	27.463	0.016	0.016	0.000	0.000	0.000	0.000
36	A	33	PRO	0	-0.061	-0.033	29.608	0.014	0.014	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.894	-0.953	32.511	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	35	HIS	0	0.025	-0.004	30.896	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	36	ASP	-1	-0.774	-0.860	31.072	-0.194	-0.194	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.908	0.950	32.943	0.165	0.165	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.048	-0.024	36.616	0.012	0.012	0.000	0.000	0.000	0.000
42	A	39	GLY	0	-0.038	-0.012	34.886	0.010	0.010	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.861	-0.913	35.516	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	41	PHE	0	0.037	0.006	29.500	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.013	0.028	28.811	0.005	0.005	0.000	0.000	0.000	0.000
46	A	43	PHE	0	-0.008	-0.041	29.976	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.898	-0.937	30.883	-0.252	-0.252	0.000	0.000	0.000	0.000
48	A	45	ASN	0	0.012	0.000	26.117	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.035	-0.015	26.166	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.818	-0.890	27.463	-0.253	-0.253	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.756	-0.862	26.014	-0.352	-0.352	0.000	0.000	0.000	0.000
52	A	49	LEU	0	-0.041	-0.006	21.374	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.810	0.889	23.670	0.224	0.224	0.000	0.000	0.000	0.000
54	A	51	ALA	0	-0.030	-0.006	25.965	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	52	SER	0	-0.039	-0.045	21.771	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	53	GLY	0	-0.011	-0.007	21.725	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.010	-0.019	15.862	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	55	VAL	0	-0.013	0.001	19.501	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	56	ARG	1	0.941	0.974	21.251	0.370	0.370	0.000	0.000	0.000	0.000
60	A	57	TRP	0	-0.003	-0.003	15.009	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	58	THR	0	-0.030	-0.026	14.699	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.042	0.039	16.773	0.054	0.054	0.000	0.000	0.000	0.000
63	A	60	PRO	0	0.022	0.003	18.588	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	61	VAL	0	0.033	0.008	17.153	0.008	0.008	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.899	-0.928	20.166	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	63	TYR	0	-0.052	-0.049	23.228	0.016	0.016	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.018	0.013	23.427	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	65	GLY	0	0.016	0.005	20.345	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.077	-0.038	15.501	0.010	0.010	0.000	0.000	0.000	0.000
70	A	67	GLY	0	-0.027	-0.007	14.865	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.040	-0.014	11.154	0.032	0.032	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.024	-0.022	7.102	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	70	LEU	0	0.026	-0.012	9.682	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.732	-0.869	1.916	-19.913	-20.053	9.724	-5.006	-4.578	-0.080
75	A	72	GLU	-1	-0.690	-0.827	6.795	-2.040	-2.040	0.000	0.000	0.000	0.000
76	A	73	MET	0	-0.006	0.014	8.312	0.236	0.236	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.042	-0.021	9.156	0.130	0.130	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.027	0.017	6.364	-0.424	-0.424	0.000	0.000	0.000	0.000
79	A	76	HIS	0	0.015	0.008	9.711	0.242	0.242	0.000	0.000	0.000	0.000
80	A	77	GLN	0	-0.016	0.004	13.229	0.141	0.141	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.776	-0.839	10.503	-1.329	-1.329	0.000	0.000	0.000	0.000
82	A	79	VAL	0	-0.019	-0.016	12.846	0.095	0.095	0.000	0.000	0.000	0.000
83	A	80	LEU	0	0.005	0.001	15.269	0.110	0.110	0.000	0.000	0.000	0.000
84	A	81	ALA	0	-0.015	-0.018	17.542	0.074	0.074	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.783	0.894	15.886	0.821	0.821	0.000	0.000	0.000	0.000
86	A	83	GLY	0	0.002	0.015	19.678	0.046	0.046	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.768	-0.888	22.258	-0.282	-0.282	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.024	0.012	21.498	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	86	SER	0	-0.003	-0.015	22.551	0.009	0.009	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.001	-0.029	23.899	0.012	0.012	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.009	0.013	19.107	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	89	LEU	0	0.023	0.003	20.386	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	90	ALA	0	-0.024	-0.003	21.756	0.013	0.013	0.000	0.000	0.000	0.000
94	A	91	ILE	0	0.030	0.007	20.116	0.016	0.016	0.000	0.000	0.000	0.000
95	A	92	GLY	0	0.030	0.009	18.617	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	93	TRP	0	-0.037	-0.026	19.422	0.011	0.011	0.000	0.000	0.000	0.000
97	A	94	HIS	0	0.025	0.027	21.821	0.042	0.042	0.000	0.000	0.000	0.000
98	A	95	VAL	0	0.005	-0.001	17.071	0.018	0.018	0.000	0.000	0.000	0.000
99	A	96	GLY	0	0.067	0.030	17.551	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	97	ILE	0	-0.052	-0.023	18.578	0.043	0.043	0.000	0.000	0.000	0.000
101	A	98	LEU	0	0.021	0.011	20.437	0.035	0.035	0.000	0.000	0.000	0.000
102	A	99	LEU	0	0.006	0.013	13.239	0.027	0.027	0.000	0.000	0.000	0.000
103	A	100	HIS	1	0.796	0.874	17.869	0.121	0.121	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.024	0.008	20.010	0.040	0.040	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.773	0.874	13.226	0.368	0.368	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.802	-0.886	15.474	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	104	THR	0	-0.042	-0.033	18.682	0.045	0.045	0.000	0.000	0.000	0.000
108	A	105	GLY	0	0.005	0.003	22.251	0.019	0.019	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.054	-0.027	24.962	0.008	0.008	0.000	0.000	0.000	0.000
110	A	107	PHE	0	0.024	0.011	27.003	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.054	0.026	29.026	0.008	0.008	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.821	-0.883	28.371	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.832	-0.908	29.808	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.018	0.007	31.717	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.002	-0.015	22.032	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	113	ARG	1	0.878	0.946	27.495	0.054	0.054	0.000	0.000	0.000	0.000
117	A	114	MET	0	0.001	0.014	28.852	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	115	VAL	0	0.023	0.009	26.813	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	116	CYS	0	-0.052	-0.023	24.558	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.844	-0.918	26.239	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	118	SER	0	0.007	0.013	28.744	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.054	-0.029	23.785	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.066	-0.036	23.748	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.820	0.907	26.167	0.133	0.133	0.000	0.000	0.000	0.000
125	A	122	GLU	-1	-0.888	-0.957	29.797	-0.167	-0.167	0.000	0.000	0.000	0.000
126	A	123	GLY	0	-0.005	0.014	27.188	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.028	-0.012	28.231	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	125	LEU	0	0.013	-0.009	25.773	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	126	ILE	0	-0.004	-0.016	25.298	0.027	0.027	0.000	0.000	0.000	0.000
130	A	127	ASN	0	0.068	0.023	25.967	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	128	SER	0	-0.030	0.005	26.989	0.019	0.019	0.000	0.000	0.000	0.000
132	A	129	CYS	0	-0.029	-0.028	28.807	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	130	ALA	0	0.034	0.017	30.942	0.009	0.009	0.000	0.000	0.000	0.000
134	A	131	THR	0	-0.006	-0.003	31.147	0.008	0.008	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.706	-0.823	33.632	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	133	PRO	0	-0.064	-0.024	37.328	0.002	0.002	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.040	-0.036	37.269	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.861	-0.901	39.894	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.078	-0.057	39.524	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	THR	0	-0.016	-0.003	41.570	0.004	0.004	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.024	-0.017	41.959	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.029	0.013	44.092	0.005	0.005	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.832	0.924	45.564	0.029	0.029	0.000	0.000	0.000	0.000
144	A	151	VAL	0	-0.005	0.000	47.609	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.009	-0.024	48.772	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.005	0.008	47.422	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	154	GLY	0	0.011	0.012	44.333	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	155	TYR	0	-0.050	-0.041	42.330	0.006	0.006	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.822	0.923	44.730	0.049	0.049	0.000	0.000	0.000	0.000
150	A	157	ILE	0	0.024	0.010	39.871	0.003	0.003	0.000	0.000	0.000	0.000
151	A	158	THR	0	-0.055	-0.041	43.740	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.048	0.029	42.556	0.004	0.004	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.813	0.899	40.219	0.082	0.082	0.000	0.000	0.000	0.000
154	A	161	LYS	1	0.747	0.878	35.070	0.075	0.075	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.020	-0.039	34.785	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.004	-0.011	30.599	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	164	SER	0	0.000	0.003	30.120	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.005	-0.014	26.707	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.036	0.024	25.529	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.022	-0.028	29.041	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	168	PRO	0	0.029	0.015	32.187	0.006	0.006	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.003	0.000	30.535	0.006	0.006	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.071	-0.001	28.476	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	171	THR	0	0.001	0.001	31.123	0.003	0.003	0.000	0.000	0.000	0.000
165	A	172	TRP	0	0.006	-0.015	30.003	0.023	0.023	0.000	0.000	0.000	0.000
166	A	173	ILE	0	0.034	-0.003	30.975	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	174	MET	0	-0.051	0.000	26.965	0.007	0.007	0.000	0.000	0.000	0.000
168	A	175	VAL	0	0.020	0.011	31.661	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	176	THR	0	0.022	-0.004	32.901	0.004	0.004	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.001	-0.005	35.595	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	178	THR	0	0.023	-0.002	39.368	0.004	0.004	0.000	0.000	0.000	0.000
172	A	179	VAL	0	-0.029	-0.014	41.617	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.036	0.003	44.085	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	ASP	-1	-0.950	-0.980	47.739	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.864	-0.894	45.905	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.963	-0.970	45.478	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	184	VAL	0	-0.014	0.007	41.043	0.004	0.004	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.012	0.009	36.278	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.024	0.011	36.979	0.005	0.005	0.000	0.000	0.000	0.000
180	A	187	GLN	0	-0.043	-0.028	29.484	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.029	0.011	34.859	0.004	0.004	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.013	0.017	31.049	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	190	VAL	0	0.012	0.010	34.505	0.004	0.004	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.802	0.879	35.044	0.088	0.088	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.851	0.924	34.544	0.163	0.163	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.871	-0.940	36.613	-0.106	-0.106	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.846	-0.899	39.771	-0.085	-0.085	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.048	-0.032	37.626	0.006	0.006	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.812	-0.889	40.945	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	197	ILE	0	0.012	-0.003	36.334	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	VAL	0	-0.056	-0.027	39.248	0.004	0.004	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.853	-0.923	38.525	-0.135	-0.135	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.070	-0.041	37.564	0.007	0.007	0.000	0.000	0.000	0.000
194	A	201	TRP	0	-0.025	-0.014	39.148	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.796	-0.875	36.307	-0.136	-0.136	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.027	-0.033	31.870	0.008	0.008	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.037	-0.019	31.566	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.094	0.033	29.714	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.094	-0.029	23.208	0.002	0.002	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.791	0.884	28.789	0.158	0.158	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.030	0.040	29.745	0.007	0.007	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.015	-0.003	27.299	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	210	GLY	0	0.009	0.014	30.538	0.011	0.011	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.073	-0.043	31.880	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	212	HIS	0	0.028	0.024	33.334	0.013	0.013	0.000	0.000	0.000	0.000
206	A	213	ASP	-1	-0.760	-0.826	34.650	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	214	ILE	0	-0.014	-0.004	35.137	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	215	VAL	0	-0.020	-0.019	38.358	0.007	0.007	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.014	-0.002	38.643	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.845	0.891	42.744	0.080	0.080	0.000	0.000	0.000	0.000
211	A	218	ASP	-1	-0.841	-0.913	46.470	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	219	VAL	0	0.019	0.025	40.624	0.000	0.000	0.000	0.000	0.000	0.000
213	A	220	PHE	0	0.025	0.004	43.773	0.003	0.003	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.024	-0.010	38.719	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	222	PRO	0	0.034	0.022	40.734	0.006	0.006	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.755	-0.887	40.554	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	224	GLU	-1	-0.968	-0.975	38.418	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.881	0.933	36.041	0.080	0.080	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.024	-0.001	36.193	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	227	ILE	0	-0.057	-0.018	30.508	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.011	-0.010	32.473	0.007	0.007	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.035	0.017	34.931	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	230	GLN	0	-0.097	-0.043	32.817	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	ARG	1	0.817	0.865	37.365	0.012	0.012	0.000	0.000	0.000	0.000
225	A	232	PRO	0	-0.008	-0.016	38.786	0.003	0.003	0.000	0.000	0.000	0.000
226	A	233	GLY	0	0.003	-0.009	38.090	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	VAL	0	-0.051	-0.002	35.317	0.004	0.004	0.000	0.000	0.000	0.000
228	A	235	GLN	0	0.018	0.010	33.155	0.002	0.002	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.010	-0.015	29.729	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.823	-0.900	24.273	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	238	ARG	1	0.763	0.841	26.641	0.028	0.028	0.000	0.000	0.000	0.000
232	A	239	ARG	1	0.871	0.943	20.533	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	240	PRO	0	-0.003	0.021	22.514	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	241	ASP	-1	-0.716	-0.872	17.627	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	242	GLY	0	-0.019	-0.019	18.000	0.006	0.006	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.009	-0.022	19.540	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	244	GLY	0	0.024	0.017	15.411	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	245	TRP	0	0.039	0.019	14.919	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.013	-0.005	16.370	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	247	LEU	0	-0.031	-0.017	11.580	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	248	HIS	0	0.007	-0.003	14.370	-0.112	-0.112	0.000	0.000	0.000	0.000
242	A	249	ILE	0	0.028	0.030	15.810	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	250	PRO	0	-0.044	-0.026	14.778	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	251	ALA	0	0.016	0.014	12.483	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	252	CYS	0	0.010	0.027	13.985	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	253	TYR	0	-0.043	-0.021	17.331	0.008	0.008	0.000	0.000	0.000	0.000
247	A	254	LEU	0	0.007	-0.006	12.728	0.036	0.036	0.000	0.000	0.000	0.000
248	A	255	GLY	0	0.056	0.037	15.920	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.010	-0.001	16.618	0.026	0.026	0.000	0.000	0.000	0.000
250	A	257	ALA	0	-0.032	-0.015	17.700	0.030	0.030	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.002	-0.004	12.990	0.030	0.030	0.000	0.000	0.000	0.000
252	A	259	ALA	0	0.014	0.029	17.522	0.011	0.011	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.012	-0.012	20.665	0.036	0.036	0.000	0.000	0.000	0.000
254	A	261	ARG	1	0.789	0.860	15.068	0.619	0.619	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.790	-0.871	18.278	-0.605	-0.605	0.000	0.000	0.000	0.000
256	A	263	PHE	0	0.014	0.007	21.086	0.036	0.036	0.000	0.000	0.000	0.000
257	A	264	ALA	0	-0.006	-0.012	24.289	0.028	0.028	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.011	-0.002	20.219	0.029	0.029	0.000	0.000	0.000	0.000
259	A	266	GLU	-1	-0.872	-0.932	24.086	-0.282	-0.282	0.000	0.000	0.000	0.000
260	A	267	TYR	0	-0.001	0.007	25.980	0.031	0.031	0.000	0.000	0.000	0.000
261	A	268	ALA	0	-0.026	-0.030	26.996	0.021	0.021	0.000	0.000	0.000	0.000
262	A	269	ALA	0	-0.008	-0.004	26.445	0.020	0.020	0.000	0.000	0.000	0.000
263	A	270	THR	0	-0.024	-0.016	28.568	0.017	0.017	0.000	0.000	0.000	0.000
264	A	271	TYR	0	-0.019	-0.016	31.504	0.018	0.018	0.000	0.000	0.000	0.000
265	A	272	ARG	1	0.914	0.959	33.943	0.117	0.117	0.000	0.000	0.000	0.000
266	A	273	PRO	0	-0.013	0.007	36.624	0.003	0.003	0.000	0.000	0.000	0.000
267	A	274	ASN	0	0.007	-0.024	39.545	0.001	0.001	0.000	0.000	0.000	0.000
268	A	275	THR	0	-0.014	-0.005	41.575	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	LEU	0	0.008	0.016	36.611	0.005	0.005	0.000	0.000	0.000	0.000
270	A	277	PRO	0	-0.012	0.004	38.942	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	278	HIS	1	0.847	0.940	34.539	0.108	0.108	0.000	0.000	0.000	0.000
272	A	279	PRO	0	0.046	0.019	31.486	0.008	0.008	0.000	0.000	0.000	0.000
273	A	280	ILE	0	-0.011	-0.007	31.030	0.009	0.009	0.000	0.000	0.000	0.000
274	A	281	ALA	0	0.027	0.011	27.562	0.006	0.006	0.000	0.000	0.000	0.000
275	A	282	GLU	-1	-0.870	-0.932	28.875	-0.125	-0.125	0.000	0.000	0.000	0.000
276	A	283	VAL	0	-0.041	-0.024	31.268	0.016	0.016	0.000	0.000	0.000	0.000
277	A	284	PRO	0	0.072	0.040	31.165	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	285	HIS	0	0.035	0.010	30.211	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	286	VAL	0	-0.013	-0.003	28.207	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	287	GLU	-1	-0.857	-0.932	26.503	-0.118	-0.118	0.000	0.000	0.000	0.000
281	A	288	GLN	0	-0.044	-0.025	25.190	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.859	0.935	24.883	0.114	0.114	0.000	0.000	0.000	0.000
283	A	290	LEU	0	0.020	0.012	22.810	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	291	GLY	0	0.037	0.021	20.875	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	292	GLU	-1	-0.902	-0.955	20.117	-0.099	-0.099	0.000	0.000	0.000	0.000
286	A	293	MET	0	-0.059	-0.017	20.064	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	294	GLU	-1	-0.786	-0.878	16.045	-0.491	-0.491	0.000	0.000	0.000	0.000
288	A	295	LEU	0	-0.013	-0.002	15.430	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	296	LYS	1	0.796	0.889	15.879	0.139	0.139	0.000	0.000	0.000	0.000
290	A	297	LEU	0	0.016	0.007	14.006	0.004	0.004	0.000	0.000	0.000	0.000
291	A	298	LEU	0	0.009	0.014	10.180	-0.059	-0.059	0.000	0.000	0.000	0.000
292	A	299	ALA	0	0.007	0.012	10.918	0.036	0.036	0.000	0.000	0.000	0.000
293	A	300	ALA	0	-0.009	-0.011	12.169	0.069	0.069	0.000	0.000	0.000	0.000
294	A	301	ARG	1	0.761	0.817	9.279	1.312	1.312	0.000	0.000	0.000	0.000
295	A	302	THR	0	0.004	-0.015	7.201	-0.124	-0.124	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.058	-0.024	7.974	0.329	0.329	0.000	0.000	0.000	0.000
297	A	304	LEU	0	0.012	0.000	9.543	0.153	0.153	0.000	0.000	0.000	0.000
298	A	305	TYR	0	-0.001	-0.042	4.528	-0.142	-0.103	-0.001	-0.005	-0.033	0.000
299	A	306	ASP	-1	-0.799	-0.869	5.574	3.395	3.395	0.000	0.000	0.000	0.000
300	A	307	LEU	0	-0.052	-0.037	6.785	0.118	0.118	0.000	0.000	0.000	0.000
301	A	308	ALA	0	0.017	0.021	6.873	0.021	0.021	0.000	0.000	0.000	0.000
302	A	309	ARG	1	0.853	0.906	2.053	-2.205	-2.725	6.195	-2.400	-3.275	0.004
303	A	310	ARG	1	0.810	0.892	6.439	-1.387	-1.387	0.000	0.000	0.000	0.000
304	A	311	PHE	0	-0.004	-0.003	9.634	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.752	-0.854	7.447	-0.728	-0.728	0.000	0.000	0.000	0.000
306	A	313	ALA	0	-0.035	-0.006	8.819	0.034	0.034	0.000	0.000	0.000	0.000
307	A	314	ALA	0	-0.058	-0.007	10.769	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	315	SER	0	0.012	-0.033	13.888	-0.108	-0.108	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.035	0.006	17.467	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	317	GLU	-1	-0.865	-0.944	19.861	0.207	0.207	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.876	-0.901	16.402	0.572	0.572	0.000	0.000	0.000	0.000
312	A	319	ARG	1	0.808	0.897	13.075	-0.152	-0.152	0.000	0.000	0.000	0.000
313	A	320	VAL	0	0.005	0.004	17.586	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	321	LYS	1	0.833	0.904	19.439	-0.310	-0.310	0.000	0.000	0.000	0.000
315	A	322	LEU	0	0.007	0.018	13.580	0.015	0.015	0.000	0.000	0.000	0.000
316	A	323	GLN	0	-0.020	0.004	17.337	-0.049	-0.049	0.000	0.000	0.000	0.000
317	A	324	PRO	0	-0.036	-0.026	19.714	-0.032	-0.032	0.000	0.000	0.000	0.000
318	A	325	GLN	0	0.014	0.001	15.294	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	326	PHE	0	0.044	0.023	12.959	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	327	GLY	0	0.034	0.018	16.349	-0.055	-0.055	0.000	0.000	0.000	0.000
321	A	328	ALA	0	-0.023	-0.030	17.216	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	329	VAL	0	0.014	0.025	12.720	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	330	LYS	1	0.840	0.929	15.630	0.053	0.053	0.000	0.000	0.000	0.000
324	A	331	THR	0	-0.033	-0.022	18.375	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	332	LEU	0	-0.022	-0.001	15.092	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.043	0.015	15.119	-0.020	-0.020	0.000	0.000	0.000	0.000
327	A	334	THR	0	-0.024	-0.018	16.990	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	335	ASN	0	-0.067	-0.046	20.460	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	336	ALA	0	-0.026	-0.007	17.934	0.001	0.001	0.000	0.000	0.000	0.000
330	A	337	ALA	0	0.037	0.014	18.734	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	338	ASN	0	-0.044	-0.054	20.285	0.010	0.010	0.000	0.000	0.000	0.000
332	A	339	GLN	0	0.012	0.005	22.580	0.008	0.008	0.000	0.000	0.000	0.000
333	A	340	VAL	0	-0.005	0.008	18.657	0.009	0.009	0.000	0.000	0.000	0.000
334	A	341	VAL	0	0.044	0.019	22.080	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.824	-0.868	24.631	-0.118	-0.118	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.012	-0.016	23.334	0.008	0.008	0.000	0.000	0.000	0.000
337	A	344	ALA	0	0.059	0.018	24.123	0.005	0.005	0.000	0.000	0.000	0.000
338	A	345	MET	0	-0.046	-0.021	26.047	0.006	0.006	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.748	0.833	29.363	0.126	0.126	0.000	0.000	0.000	0.000
340	A	347	VAL	0	-0.053	-0.006	26.437	0.014	0.014	0.000	0.000	0.000	0.000
341	A	348	VAL	0	-0.018	-0.011	28.731	0.005	0.005	0.000	0.000	0.000	0.000
342	A	349	GLY	0	0.007	0.018	31.290	0.010	0.010	0.000	0.000	0.000	0.000
343	A	350	GLY	0	0.009	-0.007	34.263	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	351	ARG	1	0.959	0.970	35.247	0.161	0.161	0.000	0.000	0.000	0.000
345	A	352	SER	0	0.003	-0.001	31.394	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	353	LEU	0	0.013	0.007	33.141	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	354	SER	0	-0.049	-0.014	35.811	0.003	0.003	0.000	0.000	0.000	0.000
348	A	355	ARG	1	0.831	0.884	34.345	0.169	0.169	0.000	0.000	0.000	0.000
349	A	356	ALA	0	-0.018	0.008	35.483	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	357	LEU	0	-0.046	-0.022	31.426	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	358	PRO	0	0.027	0.021	27.357	0.009	0.009	0.000	0.000	0.000	0.000
352	A	359	LEU	0	-0.005	-0.002	26.141	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.743	-0.849	28.655	-0.188	-0.188	0.000	0.000	0.000	0.000
354	A	361	ARG	1	0.980	1.005	26.146	0.305	0.305	0.000	0.000	0.000	0.000
355	A	362	TYR	0	0.014	0.006	23.808	0.010	0.010	0.000	0.000	0.000	0.000
356	A	363	TYR	0	-0.015	-0.015	25.745	0.002	0.002	0.000	0.000	0.000	0.000
357	A	364	ARG	1	0.660	0.783	28.071	0.201	0.201	0.000	0.000	0.000	0.000
358	A	365	ASP	-1	-0.817	-0.906	25.247	-0.259	-0.259	0.000	0.000	0.000	0.000
359	A	366	VAL	0	-0.035	-0.029	21.887	0.001	0.001	0.000	0.000	0.000	0.000
360	A	367	ARG	1	0.889	0.958	24.485	0.133	0.133	0.000	0.000	0.000	0.000
361	A	368	ALA	0	0.017	0.006	26.048	0.018	0.018	0.000	0.000	0.000	0.000
362	A	369	GLY	0	0.051	0.012	22.782	0.011	0.011	0.000	0.000	0.000	0.000
363	A	370	LEU	0	-0.033	-0.028	23.641	0.015	0.015	0.000	0.000	0.000	0.000
364	A	371	HIS	0	-0.018	0.000	25.414	0.019	0.019	0.000	0.000	0.000	0.000
365	A	372	ASN	0	0.061	0.048	23.614	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	373	PRO	0	-0.006	0.004	24.858	0.010	0.010	0.000	0.000	0.000	0.000
367	A	374	PRO	0	0.002	0.008	22.150	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	375	MET	0	0.099	0.041	24.580	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	376	ASP	-1	-0.722	-0.850	24.037	-0.056	-0.056	0.000	0.000	0.000	0.000
370	A	377	ASP	-1	-0.812	-0.890	25.845	0.011	0.011	0.000	0.000	0.000	0.000
371	A	378	VAL	0	-0.028	-0.019	27.055	0.017	0.017	0.000	0.000	0.000	0.000
372	A	379	VAL	0	0.021	0.033	21.454	0.021	0.021	0.000	0.000	0.000	0.000
373	A	380	TYR	0	0.017	0.000	23.594	0.030	0.030	0.000	0.000	0.000	0.000
374	A	381	ARG	1	0.830	0.906	26.032	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	382	ASN	0	0.017	-0.011	25.167	0.014	0.014	0.000	0.000	0.000	0.000
376	A	383	LEU	0	0.011	0.015	20.179	0.025	0.025	0.000	0.000	0.000	0.000
377	A	384	ALA	0	-0.001	0.006	24.228	0.023	0.023	0.000	0.000	0.000	0.000
378	A	385	LYS	1	0.938	0.968	27.688	-0.069	-0.069	0.000	0.000	0.000	0.000
379	A	386	ALA	0	0.050	0.025	23.291	0.010	0.010	0.000	0.000	0.000	0.000
380	A	387	ALA	0	-0.067	-0.035	25.405	0.026	0.026	0.000	0.000	0.000	0.000
381	A	388	LEU	0	0.005	-0.004	26.216	0.010	0.010	0.000	0.000	0.000	0.000
382	A	389	ALA	0	0.018	0.014	26.985	0.002	0.002	0.000	0.000	0.000	0.000
383	A	390	ARG	1	0.945	0.976	21.991	-0.293	-0.293	0.000	0.000	0.000	0.000
384	A	391	ARG	1	0.871	0.919	26.541	-0.158	-0.158	0.000	0.000	0.000	0.000
385	A	392	ALA	0	-0.045	-0.014	29.540	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	393	ALA	0	0.007	-0.008	27.585	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	394	GLY	0	-0.008	0.012	28.745	0.009	0.009	0.000	0.000	0.000	0.000
388	A	395	GLN	0	0.010	0.032	29.418	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)