FMO DATABASE

FMODB ID: 94772

Calculation Name: 2IM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IM5

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXV0

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7266958.222505
FMO2-HF: Nuclear repulsion	7109813.353295
FMO2-HF: Total energy	-157144.86921
FMO2-MP2: Total energy	-157605.549159

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:3:ILE)

Summations of interaction energy for fragment #1(A:3:ILE)

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.
-51.236	-37.695	25.518	-15.094	-23.968	-0.108

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.072 / q_NPA : -0.041

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	5	ARG	1	0.893	0.943	2.847	-15.223	-10.702	0.340	-2.290	-2.572	0.028
4	A	6	SER	0	0.003	-0.005	6.108	-0.112	-0.112	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.008	0.005	8.358	-0.204	-0.204	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.011	-0.007	10.947	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.755	-0.848	4.798	-0.622	-0.586	-0.001	-0.006	-0.029	0.000
8	A	10	THR	0	0.036	-0.015	7.321	-0.187	-0.187	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.721	-0.804	9.826	-0.271	-0.271	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.038	0.017	12.998	0.002	0.002	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.047	-0.045	15.549	0.009	0.009	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.729	0.879	12.856	0.323	0.323	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.057	0.025	13.117	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.044	0.024	17.744	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.045	-0.042	19.976	0.014	0.014	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.037	0.029	19.409	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	TYR	0	0.010	-0.005	20.298	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.013	0.005	23.201	0.007	0.007	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.063	-0.073	20.581	0.012	0.012	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.002	-0.005	23.598	0.005	0.005	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.840	0.934	25.509	0.052	0.052	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.044	-0.016	28.565	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.037	-0.015	27.357	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.024	0.018	26.625	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.902	0.941	27.652	0.065	0.065	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.031	0.029	26.805	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.039	-0.013	24.614	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.011	-0.004	22.870	0.010	0.010	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.758	-0.865	21.159	-0.237	-0.237	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.011	-0.005	16.767	0.016	0.016	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.893	0.945	17.671	0.202	0.202	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.001	-0.003	11.482	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.012	-0.021	15.911	0.039	0.039	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.727	-0.871	14.762	-0.396	-0.396	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.787	0.894	16.338	0.305	0.305	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.020	-0.011	16.929	0.047	0.047	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.840	0.927	19.078	0.250	0.250	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.070	0.040	14.434	0.029	0.029	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.002	0.010	17.819	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.036	-0.027	11.076	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.018	-0.015	14.447	0.012	0.012	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.763	-0.903	13.727	-0.485	-0.485	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.881	-0.903	12.110	-0.386	-0.386	0.000	0.000	0.000	0.000
44	A	46	PHE	0	0.002	0.010	7.412	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.027	0.015	8.930	-0.169	-0.169	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.770	-0.854	10.314	-0.630	-0.630	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.014	-0.003	6.191	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.012	0.003	5.789	-0.488	-0.488	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.719	0.817	6.831	0.348	0.348	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.032	-0.013	7.749	0.118	0.118	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.808	-0.917	1.988	-24.461	-23.562	16.335	-8.451	-8.783	-0.110
52	A	54	ILE	0	-0.022	-0.013	5.299	0.402	0.423	-0.001	-0.002	-0.018	0.000
53	A	55	ARG	1	0.824	0.880	8.149	0.865	0.865	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.006	0.007	4.871	0.278	0.278	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.016	-0.006	5.907	0.351	0.351	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.013	0.006	7.532	0.199	0.199	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.042	-0.019	8.853	0.070	0.070	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.067	-0.017	7.013	0.142	0.142	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.009	-0.021	10.436	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.029	0.003	13.907	0.067	0.067	0.000	0.000	0.000	0.000
61	A	63	THR	0	0.019	-0.020	14.452	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.787	0.838	17.091	-0.198	-0.198	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.822	-0.907	18.097	0.256	0.256	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.770	-0.840	12.880	0.270	0.270	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.763	0.863	17.640	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.838	-0.913	20.550	0.113	0.113	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.012	0.011	17.540	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.003	-0.006	17.404	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.055	-0.037	20.896	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.767	0.880	23.717	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.892	-0.948	21.417	0.033	0.033	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.089	-0.035	18.294	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.021	0.015	22.775	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.020	0.009	22.022	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.050	-0.018	20.106	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.025	0.009	24.645	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.036	0.007	25.905	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.048	0.028	25.776	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.038	0.011	19.307	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.018	0.010	21.354	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.863	-0.926	21.615	0.046	0.046	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.057	-0.026	19.012	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.011	-0.006	16.177	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.755	-0.830	17.774	0.121	0.121	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.017	0.009	19.035	0.022	0.022	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.051	-0.019	13.570	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.871	0.932	14.331	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.021	0.002	10.463	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.860	-0.938	13.385	-0.191	-0.191	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.007	-0.017	11.798	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.947	-0.950	14.040	-0.227	-0.227	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.802	-0.861	16.252	-0.264	-0.264	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.067	-0.043	12.429	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	THR	0	0.012	0.024	15.081	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.007	-0.021	10.948	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.010	0.009	14.232	0.037	0.037	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.005	0.007	14.351	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.793	-0.893	17.550	-0.242	-0.242	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.018	-0.021	20.775	0.005	0.005	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.105	-0.059	22.918	0.031	0.031	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.017	0.022	20.338	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.038	-0.020	17.803	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.008	0.016	10.394	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.842	-0.881	15.014	-0.321	-0.321	0.000	0.000	0.000	0.000
105	A	107	ILE	0	0.054	0.008	10.654	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.778	0.847	14.959	0.327	0.327	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.045	0.045	14.974	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.077	-0.057	17.028	0.047	0.047	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.073	0.032	20.527	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.002	0.004	21.848	0.006	0.006	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.010	0.000	21.023	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.017	-0.022	20.370	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.766	0.870	16.543	0.215	0.215	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.002	-0.004	16.497	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.018	-0.037	15.771	-0.048	-0.048	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.012	-0.011	13.367	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.013	-0.008	9.338	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.812	-0.857	10.228	-0.452	-0.452	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.028	-0.054	8.390	-0.071	-0.071	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.037	0.016	5.671	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.037	0.029	5.385	-0.280	-0.280	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.046	-0.029	6.952	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.020	0.013	4.715	-0.125	-0.026	-0.001	-0.010	-0.088	0.000
124	A	126	VAL	0	-0.005	-0.002	2.413	-2.343	-0.534	1.380	-0.838	-2.351	0.002
125	A	127	ILE	0	-0.003	-0.004	3.359	-0.609	-0.048	0.051	-0.014	-0.598	-0.003
126	A	128	SER	0	-0.027	-0.036	6.126	0.178	0.178	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.783	-0.881	2.337	-5.340	-2.028	2.331	-1.964	-3.679	-0.023
128	A	130	LEU	0	-0.037	-0.028	2.405	-0.797	-0.168	2.027	-0.450	-2.206	-0.002
129	A	131	TYR	0	-0.049	-0.043	3.951	0.220	0.282	0.006	-0.014	-0.055	0.000
130	A	132	TYR	0	-0.012	-0.028	7.354	0.113	0.113	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.915	0.948	2.534	-2.153	-1.369	3.002	-0.862	-2.925	-0.001
132	A	134	PHE	0	-0.053	-0.020	7.095	0.103	0.103	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.046	-0.022	8.832	0.077	0.077	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.024	-0.001	10.646	0.051	0.051	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.038	-0.012	11.199	0.052	0.052	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.910	-0.972	10.702	0.034	0.034	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.060	-0.015	11.197	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.807	-0.915	14.003	0.050	0.050	0.000	0.000	0.000	0.000
139	A	141	TRP	0	0.006	-0.017	11.420	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.791	0.891	17.500	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.002	-0.005	19.219	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.004	0.009	14.715	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.741	-0.832	17.957	0.098	0.098	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.810	-0.883	20.281	0.012	0.012	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.013	-0.008	20.145	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.039	-0.024	17.700	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.877	0.924	20.537	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.049	-0.033	23.503	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.780	0.871	19.554	0.086	0.086	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.053	0.026	23.489	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.774	-0.855	24.386	0.021	0.021	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.008	0.019	27.602	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.029	0.004	24.760	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.797	0.881	27.895	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.896	-0.932	29.617	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	158	HIS	1	0.751	0.860	31.322	0.023	0.023	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.812	0.878	31.312	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.010	0.015	28.788	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.006	-0.011	27.217	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	PHE	0	-0.011	-0.012	20.297	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.023	-0.006	19.905	0.013	0.013	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.044	0.038	14.436	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.023	-0.028	15.684	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.047	0.000	13.343	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.006	0.058	5.503	0.004	0.004	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.780	0.873	8.231	0.254	0.254	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.813	0.924	9.559	0.335	0.335	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.785	0.884	3.026	0.383	0.857	0.045	-0.119	-0.400	0.001
169	A	171	PHE	0	0.028	0.034	7.788	-0.176	-0.176	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.075	0.015	5.108	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.029	-0.017	3.573	-0.022	0.312	0.004	-0.074	-0.264	0.000
172	A	174	GLU	-1	-0.906	-0.957	5.455	0.625	0.625	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.017	0.015	8.229	0.014	0.014	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.786	-0.905	8.568	-0.311	-0.311	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.814	-0.876	9.566	0.373	0.373	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.788	0.849	11.335	-0.130	-0.130	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.002	-0.001	13.185	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.044	-0.042	13.226	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.903	-0.936	15.577	0.148	0.148	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.015	0.002	17.000	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.005	-0.018	17.483	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.817	0.899	19.280	-0.131	-0.131	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.062	-0.007	21.511	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.011	-0.022	23.100	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.023	0.018	23.546	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.008	0.014	25.465	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.811	-0.889	26.455	0.005	0.005	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.078	-0.031	26.806	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.021	0.024	19.826	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	192	PHE	0	-0.013	-0.007	23.090	0.011	0.011	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.053	0.023	20.693	0.013	0.013	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.002	0.003	14.309	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.005	-0.025	14.416	0.016	0.016	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.024	-0.017	8.250	0.060	0.060	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.037	0.017	12.274	0.048	0.048	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.030	0.021	8.578	0.034	0.034	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.002	-0.002	9.307	0.058	0.058	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.020	-0.013	12.968	0.016	0.016	0.000	0.000	0.000	0.000
199	A	201	HIS	0	-0.007	0.000	14.964	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.815	0.893	12.669	-0.360	-0.360	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.031	-0.016	14.275	0.007	0.007	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.023	0.031	17.929	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.070	-0.035	17.813	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.911	0.950	20.076	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.045	0.023	17.124	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.054	-0.043	18.652	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.015	-0.001	18.704	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.028	-0.013	20.596	0.010	0.010	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.054	0.036	21.404	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.009	0.028	19.664	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	HIS	0	0.006	-0.025	21.772	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.711	-0.807	18.339	-0.234	-0.234	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.062	0.027	22.810	0.006	0.006	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.034	-0.007	25.034	0.011	0.011	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.011	-0.013	23.358	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	PHE	0	0.024	0.014	25.700	0.005	0.005	0.000	0.000	0.000	0.000
217	A	219	HIS	1	0.767	0.852	27.558	0.107	0.107	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.006	-0.013	30.280	0.007	0.007	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.003	-0.004	29.590	0.005	0.005	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.015	-0.002	30.368	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.041	-0.027	32.236	0.007	0.007	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.051	0.045	34.999	0.005	0.005	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.007	-0.059	31.784	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.906	0.956	35.864	0.066	0.066	0.000	0.000	0.000	0.000
225	A	227	MET	0	-0.012	-0.004	37.631	0.005	0.005	0.000	0.000	0.000	0.000
226	A	228	ALA	0	-0.020	0.026	32.214	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.052	-0.001	32.222	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.053	-0.034	33.507	0.002	0.002	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.055	0.005	34.223	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.037	0.028	29.599	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.033	0.002	30.741	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.782	-0.832	32.736	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.759	-0.870	31.006	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	236	TRP	0	-0.036	-0.025	23.218	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.013	-0.009	30.073	0.004	0.004	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.021	-0.001	33.005	0.005	0.005	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.038	-0.022	26.559	0.004	0.004	0.000	0.000	0.000	0.000
238	A	240	TYR	0	0.019	-0.005	23.746	0.004	0.004	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.937	-0.953	30.125	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.071	-0.044	32.329	0.003	0.003	0.000	0.000	0.000	0.000
241	A	243	ASP	-1	-0.862	-0.920	28.326	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.037	-0.031	23.628	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.017	0.035	27.243	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.066	-0.058	26.746	0.003	0.003	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.020	-0.029	27.632	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.056	-0.012	23.135	0.002	0.002	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.020	-0.033	27.817	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.692	-0.811	27.009	-0.139	-0.139	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.025	-0.014	26.914	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.020	-0.033	28.826	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.048	0.036	31.694	0.006	0.006	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.034	-0.017	32.535	0.005	0.005	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.843	-0.906	34.694	-0.071	-0.071	0.000	0.000	0.000	0.000
254	A	256	VAL	0	-0.045	-0.013	36.216	0.005	0.005	0.000	0.000	0.000	0.000
255	A	257	PHE	0	0.012	0.011	32.672	0.003	0.003	0.000	0.000	0.000	0.000
256	A	258	MET	0	0.010	0.002	35.283	0.005	0.005	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.860	0.933	38.655	0.071	0.071	0.000	0.000	0.000	0.000
258	A	260	ASN	0	-0.038	-0.024	38.610	0.005	0.005	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.015	0.017	35.606	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	SER	0	0.065	0.021	39.159	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.912	0.939	40.756	0.032	0.032	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.868	0.916	39.582	0.045	0.045	0.000	0.000	0.000	0.000
263	A	265	HIS	1	0.837	0.900	36.526	0.058	0.058	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.046	0.041	37.224	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.042	-0.030	39.056	0.002	0.002	0.000	0.000	0.000	0.000
266	A	268	LEU	0	-0.004	0.004	35.896	0.001	0.001	0.000	0.000	0.000	0.000
267	A	269	PHE	0	0.053	0.026	30.053	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	THR	0	0.023	0.030	31.557	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	SER	0	0.004	-0.004	30.316	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.014	0.003	30.783	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.848	0.896	20.204	0.157	0.157	0.000	0.000	0.000	0.000
272	A	274	HIS	0	-0.037	-0.015	27.767	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.757	-0.880	22.335	-0.169	-0.169	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.046	-0.045	24.648	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.043	0.034	27.255	0.008	0.008	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.828	-0.908	30.267	-0.075	-0.075	0.000	0.000	0.000	0.000
277	A	279	PRO	0	0.005	0.003	30.848	0.002	0.002	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.875	-0.942	32.708	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.015	-0.005	36.220	0.003	0.003	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.024	-0.010	31.253	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	ILE	0	0.002	-0.005	34.622	0.002	0.002	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.837	-0.894	36.948	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.720	0.848	35.539	0.081	0.081	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.015	-0.003	35.743	0.002	0.002	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.030	-0.017	37.865	0.003	0.003	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.996	1.011	40.691	0.052	0.052	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.869	0.938	39.975	0.052	0.052	0.000	0.000	0.000	0.000
288	A	290	TYR	0	0.021	-0.009	35.230	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.852	-0.926	42.017	-0.034	-0.034	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.928	-0.949	44.926	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.078	-0.027	41.452	0.002	0.002	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.889	0.930	45.473	0.034	0.034	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.078	-0.044	41.085	0.002	0.002	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.771	-0.886	43.255	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	297	PRO	0	0.021	0.011	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	LYS	1	0.934	0.974	39.076	0.026	0.026	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.018	-0.018	39.557	0.001	0.001	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.810	0.930	36.124	0.041	0.041	0.000	0.000	0.000	0.000
299	A	301	TYR	0	0.025	0.004	31.723	0.003	0.003	0.000	0.000	0.000	0.000
300	A	302	ILE	0	-0.015	-0.007	30.088	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.006	0.021	23.682	0.003	0.003	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.039	-0.008	26.951	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	305	SER	0	0.008	-0.034	21.639	0.005	0.005	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.877	-0.914	22.085	-0.158	-0.158	0.000	0.000	0.000	0.000
305	A	307	SER	0	-0.044	-0.045	21.284	0.003	0.003	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.053	-0.006	22.363	0.009	0.009	0.000	0.000	0.000	0.000
307	A	309	THR	0	0.019	0.008	21.884	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	310	PRO	0	0.071	0.010	22.611	0.005	0.005	0.000	0.000	0.000	0.000
309	A	311	GLN	0	-0.022	-0.015	25.659	0.008	0.008	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.892	0.933	26.927	0.089	0.089	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.020	0.013	26.465	0.002	0.002	0.000	0.000	0.000	0.000
312	A	314	ILE	0	0.032	0.008	28.521	0.005	0.005	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.834	-0.887	31.411	-0.061	-0.061	0.000	0.000	0.000	0.000
314	A	316	ILE	0	0.040	0.021	29.127	0.003	0.003	0.000	0.000	0.000	0.000
315	A	317	GLN	0	-0.034	-0.023	32.276	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.840	0.912	33.881	0.042	0.042	0.000	0.000	0.000	0.000
317	A	319	LEU	0	0.004	0.017	34.916	0.002	0.002	0.000	0.000	0.000	0.000
318	A	320	CYS	0	-0.043	-0.011	34.656	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.027	0.019	37.363	0.003	0.003	0.000	0.000	0.000	0.000
320	A	322	GLY	0	-0.017	-0.007	39.807	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	ARG	1	0.772	0.861	40.033	0.045	0.045	0.000	0.000	0.000	0.000
322	A	324	ILE	0	-0.018	-0.013	35.565	0.000	0.000	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.812	0.920	34.562	0.028	0.028	0.000	0.000	0.000	0.000
324	A	326	ALA	0	-0.002	-0.013	31.574	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	327	SER	0	-0.017	0.001	27.149	0.004	0.004	0.000	0.000	0.000	0.000
326	A	328	PHE	0	0.017	-0.004	25.243	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	329	GLY	0	0.043	0.015	21.401	0.005	0.005	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.023	-0.017	19.402	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.075	0.032	15.955	0.001	0.001	0.000	0.000	0.000	0.000
330	A	332	THR	0	0.072	0.024	14.297	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	333	ASN	0	-0.037	-0.016	15.314	0.017	0.017	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.022	-0.006	16.229	0.027	0.027	0.000	0.000	0.000	0.000
333	A	335	THR	0	0.001	-0.017	10.851	0.023	0.023	0.000	0.000	0.000	0.000
334	A	336	ASN	0	-0.022	-0.023	11.200	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.828	-0.892	13.320	-0.109	-0.109	0.000	0.000	0.000	0.000
336	A	338	VAL	0	0.021	0.011	12.611	0.030	0.030	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.057	0.049	16.069	0.021	0.021	0.000	0.000	0.000	0.000
338	A	340	GLY	0	0.007	-0.017	17.719	-0.019	-0.019	0.000	0.000	0.000	0.000
339	A	341	GLY	0	-0.058	-0.025	19.358	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.000	0.015	13.045	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.838	-0.898	14.949	-0.295	-0.295	0.000	0.000	0.000	0.000
342	A	344	PRO	0	-0.029	-0.002	13.318	-0.049	-0.049	0.000	0.000	0.000	0.000
343	A	345	LEU	0	0.037	0.042	9.502	0.024	0.024	0.000	0.000	0.000	0.000
344	A	346	ASN	0	0.005	-0.018	13.311	0.011	0.011	0.000	0.000	0.000	0.000
345	A	347	ILE	0	0.032	0.023	9.606	0.041	0.041	0.000	0.000	0.000	0.000
346	A	348	VAL	0	-0.038	-0.010	14.106	0.025	0.025	0.000	0.000	0.000	0.000
347	A	349	MET	0	0.049	0.033	13.225	-0.039	-0.039	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.797	0.884	15.357	0.339	0.339	0.000	0.000	0.000	0.000
349	A	351	LEU	0	-0.003	0.020	18.686	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	352	TRP	0	-0.036	-0.033	21.366	0.005	0.005	0.000	0.000	0.000	0.000
351	A	353	LYS	1	0.841	0.921	23.864	0.213	0.213	0.000	0.000	0.000	0.000
352	A	354	CYS	0	-0.058	-0.025	24.832	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	355	LYS	1	0.862	0.938	26.984	0.131	0.131	0.000	0.000	0.000	0.000
354	A	356	MET	0	0.033	0.022	28.807	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	357	THR	0	-0.033	-0.031	31.178	0.005	0.005	0.000	0.000	0.000	0.000
356	A	358	ALA	0	0.040	0.005	30.443	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	359	LYS	1	0.896	0.941	31.376	0.081	0.081	0.000	0.000	0.000	0.000
358	A	360	ASP	-1	-0.804	-0.851	32.893	-0.096	-0.096	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.817	-0.897	33.683	-0.106	-0.106	0.000	0.000	0.000	0.000
360	A	362	TRP	0	-0.090	-0.063	25.469	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	363	HIS	0	0.023	0.012	30.689	0.000	0.000	0.000	0.000	0.000	0.000
362	A	364	TYR	0	0.020	0.000	27.985	-0.015	-0.015	0.000	0.000	0.000	0.000
363	A	365	CYS	0	-0.063	-0.017	25.612	0.007	0.007	0.000	0.000	0.000	0.000
364	A	366	VAL	0	-0.005	0.001	26.678	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	367	LYS	1	0.788	0.894	24.182	0.168	0.168	0.000	0.000	0.000	0.000
366	A	368	LEU	0	0.000	0.003	27.809	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	369	SER	0	0.013	0.018	27.514	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	370	ASP	-1	-0.753	-0.856	29.234	-0.087	-0.087	0.000	0.000	0.000	0.000
369	A	371	VAL	0	-0.038	-0.016	29.304	0.004	0.004	0.000	0.000	0.000	0.000
370	A	372	ASP	-1	-0.857	-0.924	31.382	-0.098	-0.098	0.000	0.000	0.000	0.000
371	A	373	GLY	0	-0.005	-0.004	32.624	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	374	LYS	1	0.856	0.941	27.164	0.134	0.134	0.000	0.000	0.000	0.000
373	A	375	HIS	0	-0.029	-0.020	28.302	0.004	0.004	0.000	0.000	0.000	0.000
374	A	376	THR	0	-0.027	-0.021	23.516	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.068	0.020	25.809	0.003	0.003	0.000	0.000	0.000	0.000
376	A	378	GLU	-1	-0.833	-0.911	26.691	-0.169	-0.169	0.000	0.000	0.000	0.000
377	A	379	PRO	0	0.026	0.000	29.404	0.008	0.008	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.882	-0.936	32.157	-0.096	-0.096	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.828	-0.891	31.391	-0.108	-0.108	0.000	0.000	0.000	0.000
380	A	382	ILE	0	-0.026	-0.013	28.867	0.004	0.004	0.000	0.000	0.000	0.000
381	A	383	LEU	0	0.015	0.015	32.917	0.006	0.006	0.000	0.000	0.000	0.000
382	A	384	LEU	0	0.026	0.022	36.294	0.006	0.006	0.000	0.000	0.000	0.000
383	A	385	ALA	0	0.009	0.011	33.777	0.006	0.006	0.000	0.000	0.000	0.000
384	A	386	MET	0	-0.013	-0.014	35.063	0.004	0.004	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.015	-0.007	37.379	0.007	0.007	0.000	0.000	0.000	0.000
386	A	388	THR	0	-0.077	-0.045	38.412	0.006	0.006	0.000	0.000	0.000	0.000
387	A	389	LEU	0	-0.067	-0.043	35.511	0.004	0.004	0.000	0.000	0.000	0.000
388	A	390	GLY	0	-0.049	-0.013	40.036	0.003	0.003	0.000	0.000	0.000	0.000
389	A	391	ILE	0	-0.020	-0.001	36.211	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:3:ILE)