FMO DATABASE

FMODB ID: 3JJNL

Calculation Name: 3QQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QQ5

Chain ID: A

ChEMBL ID:

UniProt ID: B9KBK7

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6113519.214942
FMO2-HF: Nuclear repulsion	5961004.046512
FMO2-HF: Total energy	-152515.168431
FMO2-MP2: Total energy	-152957.210516

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:TYR)

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

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.
-6.503	-3.504	0.258	-1.463	-1.793	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.010

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	1	MET	0	-0.054	-0.014	2.978	-2.678	0.200	0.259	-1.459	-1.677	-0.001
4	A	2	ARG	1	0.960	0.966	4.443	-2.056	-1.935	-0.001	-0.004	-0.116	0.000
5	A	3	LEU	0	0.095	0.100	9.411	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	4	PRO	0	-0.117	-0.098	11.908	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.763	-0.873	11.641	0.984	0.984	0.000	0.000	0.000	0.000
8	A	6	ALA	0	-0.077	-0.060	9.783	0.030	0.030	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.000	-0.004	9.543	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	8	PHE	0	-0.014	-0.013	10.611	-0.143	-0.143	0.000	0.000	0.000	0.000
11	A	9	ARG	1	0.940	0.998	8.856	-0.899	-0.899	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.890	0.946	12.799	-0.410	-0.410	0.000	0.000	0.000	0.000
13	A	11	TYR	0	0.013	-0.007	14.941	0.007	0.007	0.000	0.000	0.000	0.000
14	A	12	ILE	0	0.020	0.005	16.874	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.024	0.027	19.651	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	14	VAL	0	0.005	-0.003	22.120	0.001	0.001	0.000	0.000	0.000	0.000
17	A	15	ALA	0	-0.009	-0.024	24.618	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.054	0.008	27.360	0.004	0.004	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.887	0.929	29.906	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	18	ARG	0	0.050	0.064	32.304	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	19	ASN	0	0.038	-0.018	27.241	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	VAL	0	0.031	0.029	29.499	0.002	0.002	0.000	0.000	0.000	0.000
23	A	21	GLY	0	-0.019	-0.022	32.015	0.002	0.002	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.846	0.917	26.531	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	23	SER	0	0.013	-0.001	25.303	0.012	0.012	0.000	0.000	0.000	0.000
26	A	24	SER	0	-0.073	-0.029	26.110	0.003	0.003	0.000	0.000	0.000	0.000
27	A	25	PHE	0	-0.011	-0.019	24.682	0.007	0.007	0.000	0.000	0.000	0.000
28	A	26	MET	0	-0.018	-0.003	20.191	0.018	0.018	0.000	0.000	0.000	0.000
29	A	27	ASN	0	-0.071	-0.039	21.568	0.008	0.008	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.005	0.026	22.636	0.010	0.010	0.000	0.000	0.000	0.000
31	A	29	LEU	0	0.035	0.017	23.822	0.011	0.011	0.000	0.000	0.000	0.000
32	A	30	VAL	0	-0.040	0.001	19.836	0.015	0.015	0.000	0.000	0.000	0.000
33	A	31	GLY	0	-0.042	-0.021	19.958	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	45	THR	0	-0.067	-0.053	19.598	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.881	-0.943	20.667	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	47	PRO	0	-0.024	0.007	18.815	0.004	0.004	0.000	0.000	0.000	0.000
37	A	48	VAL	0	-0.033	-0.011	18.211	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	49	TYR	0	0.001	-0.005	14.055	0.027	0.027	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.976	1.000	14.016	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.073	-0.063	12.057	0.063	0.063	0.000	0.000	0.000	0.000
41	A	52	MET	0	-0.015	0.015	14.064	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.936	-0.970	15.161	0.435	0.435	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.021	0.018	17.120	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	55	HIS	0	-0.038	-0.002	20.137	0.042	0.042	0.000	0.000	0.000	0.000
45	A	56	PRO	0	0.003	-0.005	22.465	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	57	ILE	0	0.047	0.006	20.234	0.001	0.001	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.018	0.017	17.325	0.041	0.041	0.000	0.000	0.000	0.000
48	A	59	PRO	0	-0.005	0.008	12.777	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.019	-0.034	14.940	0.032	0.032	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.027	-0.022	12.767	0.017	0.017	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.021	0.028	15.361	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	63	VAL	0	-0.021	-0.006	17.417	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.812	-0.913	19.209	0.037	0.037	0.000	0.000	0.000	0.000
54	A	65	THR	0	-0.049	-0.054	22.407	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	66	PRO	0	0.009	0.016	22.190	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.060	0.037	24.023	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	LEU	0	-0.119	-0.054	25.803	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.746	-0.877	28.610	0.021	0.021	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.876	-0.903	30.451	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	71	VAL	0	-0.007	0.014	33.171	0.003	0.003	0.000	0.000	0.000	0.000
61	A	72	GLY	0	-0.005	0.005	35.979	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.910	-0.958	38.988	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.028	-0.021	42.022	0.001	0.001	0.000	0.000	0.000	0.000
64	A	75	GLY	0	-0.015	-0.010	39.150	0.003	0.003	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.780	0.852	38.145	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	77	LEU	0	0.008	-0.001	30.425	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	78	ARG	1	0.819	0.883	32.086	0.002	0.002	0.000	0.000	0.000	0.000
68	A	79	VAL	0	0.067	0.007	31.638	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.809	-0.889	30.217	0.030	0.030	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.881	0.938	27.684	0.010	0.010	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.046	0.016	26.771	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	ARG	1	0.837	0.903	25.957	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.784	0.847	23.663	0.012	0.012	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.025	-0.020	21.406	0.003	0.003	0.000	0.000	0.000	0.000
75	A	86	PHE	0	-0.017	-0.035	21.562	0.017	0.017	0.000	0.000	0.000	0.000
76	A	87	TYR	0	0.064	0.046	18.644	0.022	0.022	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.818	0.898	13.439	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	89	ALA	0	-0.018	-0.009	19.364	0.032	0.032	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.751	-0.849	18.139	0.365	0.365	0.000	0.000	0.000	0.000
80	A	91	CYS	0	0.004	-0.026	21.287	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.028	-0.008	22.984	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.055	-0.020	24.891	0.001	0.001	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.007	0.014	26.828	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	95	VAL	0	0.036	0.015	28.342	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	THR	0	-0.075	-0.061	31.008	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.865	-0.916	34.560	0.028	0.028	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.030	-0.039	36.709	0.000	0.000	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.007	0.005	39.332	0.004	0.004	0.000	0.000	0.000	0.000
89	A	100	PRO	0	-0.003	-0.001	39.880	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	THR	0	0.013	-0.007	38.809	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	102	PRO	0	0.064	0.023	40.148	0.003	0.003	0.000	0.000	0.000	0.000
92	A	103	TYR	0	0.002	0.011	30.833	0.006	0.006	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.857	-0.888	35.191	0.046	0.046	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.810	-0.887	35.730	0.052	0.052	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.803	-0.863	35.206	0.036	0.036	0.000	0.000	0.000	0.000
96	A	107	VAL	0	-0.005	-0.006	30.716	0.003	0.003	0.000	0.000	0.000	0.000
97	A	108	VAL	0	0.029	0.027	32.187	0.006	0.006	0.000	0.000	0.000	0.000
98	A	109	ASN	0	-0.052	-0.048	33.844	0.004	0.004	0.000	0.000	0.000	0.000
99	A	110	LEU	0	0.007	0.013	29.504	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	PHE	0	0.015	0.009	26.675	0.006	0.006	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.840	0.919	30.268	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.814	-0.883	31.817	0.070	0.070	0.000	0.000	0.000	0.000
103	A	114	MET	0	-0.109	-0.062	26.122	0.001	0.001	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.862	-0.920	28.258	0.123	0.123	0.000	0.000	0.000	0.000
105	A	116	ILE	0	-0.114	-0.019	24.455	0.017	0.017	0.000	0.000	0.000	0.000
106	A	117	PRO	0	0.041	0.020	25.911	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	118	PHE	0	-0.001	0.009	26.831	0.004	0.004	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.036	0.012	28.153	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.004	0.010	29.826	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.019	-0.008	29.458	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.050	-0.024	32.542	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	123	ASN	0	0.019	-0.009	33.491	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.799	0.877	35.745	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	125	ILE	0	0.016	0.027	38.910	0.000	0.000	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.830	-0.897	41.062	0.049	0.049	0.000	0.000	0.000	0.000
116	A	127	VAL	0	-0.031	-0.022	43.881	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.069	-0.018	46.519	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.007	0.014	46.425	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.864	-0.948	44.005	0.036	0.036	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.753	0.836	41.985	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.022	0.017	41.487	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.868	-0.936	38.744	0.073	0.073	0.000	0.000	0.000	0.000
123	A	134	GLU	-1	-0.710	-0.853	40.737	0.060	0.060	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.036	-0.018	42.917	0.001	0.001	0.000	0.000	0.000	0.000
125	A	136	LYS	1	0.779	0.893	36.924	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	137	GLY	0	0.029	0.039	39.446	0.004	0.004	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.117	-0.091	41.240	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	TYR	0	-0.076	-0.061	40.812	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	140	GLU	-1	-0.722	-0.851	36.800	0.058	0.058	0.000	0.000	0.000	0.000
130	A	141	SER	0	-0.060	-0.032	36.891	0.005	0.005	0.000	0.000	0.000	0.000
131	A	142	ARG	1	1.014	1.010	38.113	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	143	TYR	0	0.027	0.009	30.872	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.904	-0.958	34.823	0.105	0.105	0.000	0.000	0.000	0.000
134	A	145	ALA	0	-0.009	0.010	33.395	0.003	0.003	0.000	0.000	0.000	0.000
135	A	146	LYS	1	0.843	0.935	34.657	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	147	VAL	0	-0.006	-0.007	31.543	0.004	0.004	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.009	-0.004	34.219	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	149	LEU	0	0.024	0.003	29.829	0.006	0.006	0.000	0.000	0.000	0.000
139	A	150	VAL	0	-0.011	0.018	33.007	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	151	SER	0	0.128	0.068	31.840	0.007	0.007	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.062	0.000	32.848	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.012	-0.060	28.801	0.004	0.004	0.000	0.000	0.000	0.000
143	A	154	GLN	0	0.015	0.027	32.254	0.004	0.004	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.867	0.902	33.514	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.851	0.925	32.512	-0.092	-0.092	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.090	0.046	30.074	0.000	0.000	0.000	0.000	0.000	0.000
147	A	158	PHE	0	0.001	0.007	24.563	0.004	0.004	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.830	-0.941	26.523	0.146	0.146	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.907	-0.943	28.498	0.128	0.128	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.060	0.049	25.530	0.003	0.003	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.025	-0.008	25.143	0.004	0.004	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.843	0.913	25.918	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.109	0.060	28.389	0.012	0.012	0.000	0.000	0.000	0.000
154	A	165	ILE	0	0.025	0.036	23.618	0.005	0.005	0.000	0.000	0.000	0.000
155	A	166	SER	0	-0.093	-0.049	25.133	0.011	0.011	0.000	0.000	0.000	0.000
156	A	167	GLU	-1	-0.933	-0.985	26.122	0.154	0.154	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.121	-0.045	27.640	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.074	-0.043	21.973	0.006	0.006	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.082	-0.054	23.342	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.070	0.048	25.441	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.923	-0.955	26.057	0.251	0.251	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.959	-0.976	25.213	0.252	0.252	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.959	-0.985	27.962	0.209	0.209	0.000	0.000	0.000	0.000
164	A	175	ILE	0	0.015	0.026	29.501	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	176	PRO	0	0.036	0.009	31.624	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	TYR	0	-0.061	-0.038	28.998	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.047	0.003	33.261	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	179	GLY	0	-0.037	-0.007	36.884	0.002	0.002	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.916	-0.970	39.622	0.104	0.104	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.049	-0.027	40.337	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.046	-0.024	42.297	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	183	ASP	-1	-0.751	-0.871	44.369	0.095	0.095	0.000	0.000	0.000	0.000
173	A	184	GLY	0	0.022	0.011	46.126	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.155	-0.062	49.446	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.891	-0.979	46.993	0.084	0.084	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.024	0.025	45.592	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	188	VAL	0	-0.061	-0.019	45.581	0.004	0.004	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.024	0.006	40.051	0.001	0.001	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.016	-0.003	41.991	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	VAL	0	-0.010	-0.006	36.704	0.005	0.005	0.000	0.000	0.000	0.000
181	A	192	VAL	0	0.012	0.012	39.806	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	PRO	0	-0.066	-0.029	36.217	0.003	0.003	0.000	0.000	0.000	0.000
183	A	194	ILE	0	-0.006	-0.013	32.553	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.867	-0.915	34.940	0.089	0.089	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.094	-0.082	33.310	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.071	0.045	30.736	0.004	0.004	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.101	-0.019	27.852	0.010	0.010	0.000	0.000	0.000	0.000
188	A	199	PRO	0	0.051	0.022	24.884	0.007	0.007	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.987	0.954	27.807	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	201	GLY	0	0.023	0.016	29.699	0.008	0.008	0.000	0.000	0.000	0.000
191	A	202	ARG	1	0.898	0.959	24.068	-0.220	-0.220	0.000	0.000	0.000	0.000
192	A	203	LEU	0	0.072	0.047	29.399	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	204	ILE	0	-0.005	0.008	27.391	0.018	0.018	0.000	0.000	0.000	0.000
194	A	205	MET	0	0.017	-0.008	23.867	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	PRO	0	0.016	0.016	26.489	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.072	0.017	29.423	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	208	VAL	0	-0.006	0.007	29.512	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	209	HIS	0	-0.025	-0.029	25.225	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	210	ALA	0	0.014	0.016	30.805	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	211	ILE	0	0.023	0.018	34.217	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	212	ARG	1	0.770	0.848	32.003	-0.179	-0.179	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.787	-0.877	34.216	0.158	0.158	0.000	0.000	0.000	0.000
203	A	214	ALA	0	0.017	0.005	36.015	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.040	-0.024	37.656	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.809	-0.864	34.939	0.159	0.159	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.739	0.866	36.338	-0.141	-0.141	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.934	-0.976	41.198	0.106	0.106	0.000	0.000	0.000	0.000
208	A	219	ALA	0	0.028	0.036	42.658	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	220	ILE	0	-0.049	-0.006	43.786	0.002	0.002	0.000	0.000	0.000	0.000
210	A	221	ALA	0	-0.011	-0.018	39.768	0.000	0.000	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.030	-0.007	41.826	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	223	VAL	0	-0.013	-0.017	38.024	0.002	0.002	0.000	0.000	0.000	0.000
213	A	224	VAL	0	-0.014	-0.017	40.992	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	225	LYS	1	0.882	0.938	38.507	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.832	-0.932	42.175	0.059	0.059	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.864	0.904	43.863	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	228	GLU	-1	-0.873	-0.918	45.792	0.061	0.061	0.000	0.000	0.000	0.000
218	A	229	LEU	0	0.004	0.005	45.992	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	ARG	1	0.839	0.896	47.985	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	231	TYR	0	-0.002	-0.006	51.152	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	VAL	0	-0.047	-0.012	47.327	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	MET	0	0.020	0.009	48.959	0.001	0.001	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.942	-0.959	51.554	0.047	0.047	0.000	0.000	0.000	0.000
224	A	235	ASN	0	-0.083	-0.051	54.355	0.000	0.000	0.000	0.000	0.000	0.000
225	A	236	ILE	0	-0.007	0.018	50.645	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	GLY	0	0.036	0.019	53.783	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	238	MET	0	-0.042	-0.036	49.775	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.908	0.968	52.330	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	240	PRO	0	-0.010	-0.009	46.821	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.866	0.920	46.455	-0.077	-0.077	0.000	0.000	0.000	0.000
231	A	242	LEU	0	-0.004	0.025	39.221	0.004	0.004	0.000	0.000	0.000	0.000
232	A	243	VAL	0	0.027	0.029	42.101	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	ILE	0	-0.005	-0.016	35.732	0.005	0.005	0.000	0.000	0.000	0.000
234	A	245	THR	0	0.032	0.008	37.328	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	246	ASP	-1	-0.949	-0.996	32.689	0.124	0.124	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.056	0.023	33.860	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	248	GLN	0	0.024	0.007	35.135	0.002	0.002	0.000	0.000	0.000	0.000
238	A	249	VAL	0	0.008	-0.001	37.649	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	250	ALA	0	0.047	0.014	38.935	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	251	MET	0	-0.038	-0.002	40.452	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	252	LYN	0	0.005	0.010	43.281	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	253	VAL	0	0.033	0.004	42.448	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	254	ALA	0	0.012	0.031	44.612	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	255	SER	0	-0.076	-0.044	46.233	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	256	ASP	-1	-0.816	-0.866	49.119	0.051	0.051	0.000	0.000	0.000	0.000
246	A	257	VAL	0	-0.009	0.006	47.362	0.002	0.002	0.000	0.000	0.000	0.000
247	A	258	PRO	0	-0.111	-0.066	47.520	0.004	0.004	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.953	-1.007	49.898	0.052	0.052	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.870	-0.938	48.890	0.056	0.056	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.084	-0.045	49.074	0.002	0.002	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.807	-0.912	46.039	0.080	0.080	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.001	0.022	43.633	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	THR	0	-0.003	-0.028	42.112	0.006	0.006	0.000	0.000	0.000	0.000
254	A	265	THR	0	0.032	-0.014	36.071	0.002	0.002	0.000	0.000	0.000	0.000
255	A	266	PHE	0	-0.062	-0.010	33.534	0.002	0.002	0.000	0.000	0.000	0.000
256	A	267	SER	0	0.044	0.017	31.715	0.007	0.007	0.000	0.000	0.000	0.000
257	A	268	ILE	0	-0.075	-0.042	29.226	0.011	0.011	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.013	-0.013	29.408	0.010	0.010	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.741	-0.843	31.426	0.164	0.164	0.000	0.000	0.000	0.000
260	A	271	SER	0	-0.035	-0.033	26.550	0.014	0.014	0.000	0.000	0.000	0.000
261	A	272	ARG	1	0.788	0.905	25.191	-0.165	-0.165	0.000	0.000	0.000	0.000
262	A	273	TYR	0	-0.020	0.003	28.023	0.002	0.002	0.000	0.000	0.000	0.000
263	A	274	ARG	1	0.853	0.942	27.006	-0.215	-0.215	0.000	0.000	0.000	0.000
264	A	275	GLY	0	0.007	-0.015	24.639	0.027	0.027	0.000	0.000	0.000	0.000
265	A	276	ASP	-1	-0.899	-0.962	25.397	0.144	0.144	0.000	0.000	0.000	0.000
266	A	277	LEU	0	0.075	0.058	28.199	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	278	ALA	0	0.076	0.024	30.780	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	279	TYR	0	0.032	0.000	26.579	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	280	PHE	0	0.029	0.018	24.405	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	281	VAL	0	-0.009	-0.006	30.094	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	282	GLU	-1	-0.902	-0.955	33.297	0.079	0.079	0.000	0.000	0.000	0.000
272	A	283	SER	0	0.014	-0.010	30.102	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	284	VAL	0	-0.079	-0.023	31.546	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	285	ARG	1	0.942	0.962	32.696	-0.075	-0.075	0.000	0.000	0.000	0.000
275	A	286	LYS	1	0.842	0.925	32.892	-0.072	-0.072	0.000	0.000	0.000	0.000
276	A	287	ILE	0	-0.016	0.005	32.391	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	288	GLU	-1	-0.789	-0.868	35.401	0.039	0.039	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.997	-0.978	36.758	0.039	0.039	0.000	0.000	0.000	0.000
279	A	290	LEU	0	-0.041	-0.019	32.233	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.898	-0.938	36.291	0.010	0.010	0.000	0.000	0.000	0.000
281	A	292	ASP	-1	-0.906	-0.969	36.191	0.000	0.000	0.000	0.000	0.000	0.000
282	A	293	GLY	0	-0.020	-0.048	34.954	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	294	ASP	-1	-0.788	-0.849	32.526	0.010	0.010	0.000	0.000	0.000	0.000
284	A	295	THR	0	-0.008	-0.022	27.361	0.000	0.000	0.000	0.000	0.000	0.000
285	A	296	VAL	0	-0.021	-0.016	26.720	0.009	0.009	0.000	0.000	0.000	0.000
286	A	297	VAL	0	0.038	0.008	21.002	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	298	ILE	0	-0.029	0.005	21.946	0.018	0.018	0.000	0.000	0.000	0.000
288	A	299	MET	0	0.009	0.019	15.893	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.758	-0.863	16.762	0.058	0.058	0.000	0.000	0.000	0.000
290	A	301	GLY	0	0.042	0.011	13.988	0.027	0.027	0.000	0.000	0.000	0.000
291	A	302	CYS	0	-0.093	-0.049	10.308	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	303	THR	0	0.030	0.008	12.996	0.043	0.043	0.000	0.000	0.000	0.000
293	A	304	HIS	0	-0.015	0.007	15.069	-0.075	-0.075	0.000	0.000	0.000	0.000
294	A	305	ARG	1	0.889	0.932	16.945	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	306	PRO	0	0.013	0.012	20.665	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	307	LEU	0	0.004	0.001	24.005	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	308	THR	0	0.015	0.006	26.059	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	309	GLU	-1	-0.795	-0.887	27.310	0.028	0.028	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.856	-0.916	23.053	0.086	0.086	0.000	0.000	0.000	0.000
300	A	311	ILE	0	0.020	-0.006	25.407	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	312	GLY	0	0.032	0.008	23.180	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	313	ARG	1	0.849	0.907	18.232	0.014	0.014	0.000	0.000	0.000	0.000
303	A	314	VAL	0	-0.023	-0.011	24.859	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.841	0.925	28.438	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	316	ILE	0	0.018	0.014	26.338	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	317	PRO	0	0.033	0.016	27.126	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	318	ARG	1	0.889	0.916	29.866	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	319	TRP	0	-0.063	-0.053	31.662	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	LEU	0	0.041	0.025	30.349	0.001	0.001	0.000	0.000	0.000	0.000
310	A	321	VAL	0	0.021	0.021	33.466	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	322	ASN	0	-0.062	-0.029	35.731	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	323	HIS	0	-0.095	-0.062	36.845	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	324	THR	0	-0.060	-0.027	36.529	0.001	0.001	0.000	0.000	0.000	0.000
314	A	325	GLY	0	0.058	0.038	38.820	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	326	ALA	0	-0.038	-0.036	36.995	0.000	0.000	0.000	0.000	0.000	0.000
316	A	327	GLN	0	0.015	0.017	36.546	0.001	0.001	0.000	0.000	0.000	0.000
317	A	328	LEU	0	0.014	0.052	31.735	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	329	ASN	0	-0.088	-0.035	29.236	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	330	PHE	0	0.018	0.019	26.101	0.008	0.008	0.000	0.000	0.000	0.000
320	A	331	LYS	1	0.885	0.911	20.054	0.066	0.066	0.000	0.000	0.000	0.000
321	A	332	VAL	0	-0.059	-0.020	19.257	0.015	0.015	0.000	0.000	0.000	0.000
322	A	333	ILE	0	0.009	0.014	15.114	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	334	ALA	0	-0.049	-0.015	13.839	0.041	0.041	0.000	0.000	0.000	0.000
324	A	335	GLY	0	0.022	-0.005	10.172	-0.057	-0.057	0.000	0.000	0.000	0.000
325	A	336	LYS	1	0.878	0.934	6.003	-1.946	-1.946	0.000	0.000	0.000	0.000
326	A	337	ASP	-1	-0.923	-0.944	8.168	0.942	0.942	0.000	0.000	0.000	0.000
327	A	338	PHE	0	-0.010	-0.007	10.855	-0.065	-0.065	0.000	0.000	0.000	0.000
328	A	339	PRO	0	0.072	0.027	13.210	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	340	ASP	-1	-0.854	-0.918	14.259	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	341	LEU	0	-0.012	-0.018	16.499	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	342	GLU	-1	-0.969	-0.979	19.639	-0.085	-0.085	0.000	0.000	0.000	0.000
332	A	343	GLU	-1	-0.808	-0.882	17.716	-0.072	-0.072	0.000	0.000	0.000	0.000
333	A	344	ILE	0	-0.053	-0.031	19.551	0.009	0.009	0.000	0.000	0.000	0.000
334	A	345	GLU	-1	-0.801	-0.864	22.147	0.003	0.003	0.000	0.000	0.000	0.000
335	A	346	ASN	0	-0.077	-0.029	24.862	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	347	ALA	0	0.047	0.026	25.514	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	348	LYS	1	0.807	0.886	27.498	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	349	LEU	0	-0.014	-0.008	28.198	0.008	0.008	0.000	0.000	0.000	0.000
339	A	350	ILE	0	0.008	0.009	21.765	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	351	ILE	0	-0.017	-0.010	24.246	0.014	0.014	0.000	0.000	0.000	0.000
341	A	352	HIS	0	0.053	0.004	17.434	0.016	0.016	0.000	0.000	0.000	0.000
342	A	353	CYS	0	-0.099	-0.024	16.137	0.025	0.025	0.000	0.000	0.000	0.000
343	A	354	GLY	0	-0.002	-0.012	20.469	0.018	0.018	0.000	0.000	0.000	0.000
344	A	355	GLY	0	-0.009	-0.013	20.749	0.018	0.018	0.000	0.000	0.000	0.000
345	A	357	ILE	0	0.008	0.019	14.699	0.063	0.063	0.000	0.000	0.000	0.000
346	A	358	LEU	0	0.047	0.016	17.520	-0.035	-0.035	0.000	0.000	0.000	0.000
347	A	359	ASN	0	-0.003	0.009	17.388	-0.076	-0.076	0.000	0.000	0.000	0.000
348	A	360	ARG	1	1.055	1.025	19.779	-0.211	-0.211	0.000	0.000	0.000	0.000
349	A	361	SER	0	0.061	0.021	20.817	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	362	ALA	0	-0.067	-0.041	16.132	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	363	MET	0	-0.021	0.002	17.914	0.001	0.001	0.000	0.000	0.000	0.000
352	A	364	MET	0	-0.002	0.004	20.318	-0.028	-0.028	0.000	0.000	0.000	0.000
353	A	365	ARG	1	0.803	0.896	14.346	-0.459	-0.459	0.000	0.000	0.000	0.000
354	A	366	ARG	1	0.889	0.921	12.775	-0.451	-0.451	0.000	0.000	0.000	0.000
355	A	367	VAL	0	0.000	0.004	19.798	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	368	ARG	1	0.935	0.966	22.007	-0.255	-0.255	0.000	0.000	0.000	0.000
357	A	369	MET	0	-0.055	-0.016	16.439	-0.016	-0.016	0.000	0.000	0.000	0.000
358	A	370	ALA	0	0.024	0.007	22.286	-0.018	-0.018	0.000	0.000	0.000	0.000
359	A	371	LYS	1	0.914	0.966	24.140	-0.152	-0.152	0.000	0.000	0.000	0.000
360	A	372	ARG	1	0.776	0.904	22.625	-0.172	-0.172	0.000	0.000	0.000	0.000
361	A	373	LEU	0	-0.043	-0.016	21.940	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	374	GLY	0	-0.031	-0.012	26.543	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	375	ILE	0	-0.018	0.004	24.424	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	376	PRO	0	-0.003	0.025	27.113	0.014	0.014	0.000	0.000	0.000	0.000
365	A	377	MET	0	0.020	0.008	21.252	0.007	0.007	0.000	0.000	0.000	0.000
366	A	378	THR	0	0.031	-0.002	25.944	0.005	0.005	0.000	0.000	0.000	0.000
367	A	379	ASN	0	0.039	0.033	24.470	0.009	0.009	0.000	0.000	0.000	0.000
368	A	380	TYR	0	0.032	0.015	21.407	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	381	GLY	0	-0.021	-0.007	26.528	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	382	VAL	0	0.040	0.012	28.688	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	383	THR	0	0.039	0.007	28.562	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	384	ILE	0	-0.020	-0.019	28.785	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	385	SER	0	-0.015	-0.002	32.349	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	386	TYR	0	0.023	-0.050	34.129	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	387	LEU	0	-0.027	0.016	32.852	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	388	HIS	1	0.742	0.856	35.436	-0.069	-0.069	0.000	0.000	0.000	0.000
377	A	389	GLY	0	0.103	0.039	38.347	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	390	VAL	0	-0.064	0.005	34.663	0.003	0.003	0.000	0.000	0.000	0.000
379	A	391	LEU	0	-0.023	-0.034	37.904	0.003	0.003	0.000	0.000	0.000	0.000
380	A	392	GLU	-1	-0.720	-0.839	41.056	0.075	0.075	0.000	0.000	0.000	0.000
381	A	393	ARG	1	0.888	0.998	36.441	-0.091	-0.091	0.000	0.000	0.000	0.000
382	A	394	ALA	0	-0.028	-0.051	39.140	0.004	0.004	0.000	0.000	0.000	0.000
383	A	395	ILE	0	0.044	0.020	39.706	0.005	0.005	0.000	0.000	0.000	0.000
384	A	396	ARG	1	0.799	0.916	34.813	-0.119	-0.119	0.000	0.000	0.000	0.000
385	A	397	PRO	0	-0.073	-0.034	39.617	0.001	0.001	0.000	0.000	0.000	0.000
386	A	398	PHE	0	0.027	0.028	36.384	-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:TYR)