FMO DATABASE

FMODB ID: N9R1Q

Calculation Name: 4H0O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H0O

Chain ID: A

ChEMBL ID:

UniProt ID: C4M1C3

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

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	383
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6279397.086912
FMO2-HF: Nuclear repulsion	6129384.916493
FMO2-HF: Total energy	-150012.170418
FMO2-MP2: Total energy	-150443.131646

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.
-10.953	-4.162	2.441	-3.572	-5.657	0

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 : 0.041 / 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	4	VAL	0	0.014	0.003	3.855	0.137	2.301	-0.014	-1.090	-1.059	0.004
4	A	5	LEU	0	-0.004	0.011	6.503	-0.401	-0.401	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.006	0.000	9.864	0.142	0.142	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.005	-0.005	12.978	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.059	-0.048	16.390	0.028	0.028	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.000	0.002	19.673	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.076	0.042	22.901	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.031	-0.031	26.473	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.011	0.004	29.275	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.043	-0.018	25.883	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.011	0.015	19.929	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.020	-0.014	20.226	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.042	0.015	14.220	0.043	0.043	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.863	0.912	13.482	0.174	0.174	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.015	0.014	8.313	0.090	0.090	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.016	0.005	8.008	0.024	0.024	0.000	0.000	0.000	0.000
19	A	20	CYS	0	0.019	0.002	3.352	-1.673	-1.096	0.219	-0.285	-0.511	-0.003
20	A	21	SER	0	0.028	0.015	3.703	0.811	1.134	0.000	-0.063	-0.261	0.000
21	A	22	ASP	-1	-0.847	-0.898	5.347	-0.464	-0.407	-0.001	-0.002	-0.053	0.000
22	A	23	ASN	0	-0.033	-0.009	7.750	0.490	0.490	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.022	-0.016	8.591	-0.234	-0.234	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.010	0.017	7.618	0.077	0.077	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.049	-0.008	10.744	0.176	0.176	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.011	-0.001	13.506	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.067	0.019	16.235	0.017	0.017	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.846	0.927	19.571	0.079	0.079	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.059	0.034	22.296	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.005	0.006	24.943	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.881	0.917	33.862	0.028	0.028	0.000	0.000	0.000	0.000
32	A	41	PRO	0	-0.089	-0.045	31.146	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	42	PHE	0	0.013	0.010	27.543	0.002	0.002	0.000	0.000	0.000	0.000
34	A	43	ILE	0	-0.009	-0.002	22.675	0.001	0.001	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.820	-0.902	23.475	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	45	HIS	1	0.868	0.931	18.533	0.113	0.113	0.000	0.000	0.000	0.000
37	A	46	HIS	0	0.039	0.028	18.523	0.010	0.010	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.056	0.014	13.999	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	48	ASN	0	0.012	0.006	15.250	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.041	0.035	17.187	0.017	0.017	0.000	0.000	0.000	0.000
41	A	50	GLN	0	-0.046	-0.013	19.654	0.023	0.023	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.007	-0.003	20.998	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	52	ILE	0	-0.008	-0.009	20.727	0.013	0.013	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.840	0.900	23.735	0.097	0.097	0.000	0.000	0.000	0.000
45	A	54	ILE	0	0.015	0.007	23.399	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.807	-0.882	27.526	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	56	THR	0	-0.028	-0.021	27.208	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.032	0.025	30.231	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	58	ILE	0	0.030	0.002	31.307	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.029	-0.003	26.156	0.004	0.004	0.000	0.000	0.000	0.000
51	A	60	ASN	0	0.032	0.014	27.236	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	61	HIS	0	0.043	0.004	23.823	0.005	0.005	0.000	0.000	0.000	0.000
53	A	62	PRO	0	0.038	0.014	22.454	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	63	GLN	0	0.034	0.016	22.656	0.001	0.001	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.019	0.010	23.336	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	65	ALA	0	0.013	0.004	18.783	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.861	0.937	18.637	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	67	LEU	0	0.024	0.004	19.779	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	68	ILE	0	-0.047	-0.012	15.974	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	69	ILE	0	0.003	-0.004	13.572	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.090	-0.050	15.887	0.010	0.010	0.000	0.000	0.000	0.000
62	A	71	PHE	0	0.051	0.020	16.726	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.010	-0.007	12.158	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.832	0.914	13.830	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	74	GLU	-1	-0.869	-0.918	15.254	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.083	-0.051	15.280	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	76	HIS	0	0.006	0.007	12.978	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.018	0.001	9.599	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	78	SER	0	-0.010	-0.009	7.148	0.072	0.072	0.000	0.000	0.000	0.000
70	A	79	ILE	0	-0.041	-0.019	6.051	-0.321	-0.321	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.003	0.008	2.573	-0.397	-0.020	0.428	-0.245	-0.559	-0.001
72	A	81	PHE	0	-0.003	0.000	2.489	-2.664	-1.538	1.268	-0.775	-1.619	0.012
73	A	82	VAL	0	-0.005	-0.010	6.678	-0.409	-0.409	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.024	0.022	10.191	0.047	0.047	0.000	0.000	0.000	0.000
75	A	84	HIS	0	0.009	-0.008	12.591	-0.120	-0.120	0.000	0.000	0.000	0.000
76	A	85	ARG	1	0.843	0.912	16.423	0.029	0.029	0.000	0.000	0.000	0.000
77	A	86	PHE	0	-0.011	0.018	19.430	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	87	VAL	0	0.002	0.001	22.511	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	88	HIS	0	0.033	0.000	25.718	0.000	0.000	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.073	0.036	25.787	0.006	0.006	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.046	0.012	26.588	0.005	0.005	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.001	0.000	29.551	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	TYR	0	0.033	0.033	23.976	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.002	-0.005	21.531	0.002	0.002	0.000	0.000	0.000	0.000
85	A	94	LYS	1	0.858	0.920	25.083	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.962	0.982	19.355	-0.119	-0.119	0.000	0.000	0.000	0.000
87	A	96	SER	0	0.041	0.019	17.371	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	97	ALA	0	-0.003	0.003	17.141	0.000	0.000	0.000	0.000	0.000	0.000
89	A	98	VAL	0	0.030	0.012	12.454	0.017	0.017	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.043	-0.027	14.588	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.776	-0.886	16.050	0.258	0.258	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.875	-0.942	18.891	0.206	0.206	0.000	0.000	0.000	0.000
93	A	102	VAL	0	-0.018	-0.002	22.390	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	103	VAL	0	-0.040	-0.022	19.089	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.013	-0.017	19.683	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	105	LYS	1	0.848	0.930	22.793	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.821	-0.921	25.130	0.079	0.079	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.047	-0.023	20.534	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.791	0.885	25.258	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.897	-0.947	27.827	0.059	0.059	0.000	0.000	0.000	0.000
101	A	110	CYS	0	-0.079	-0.039	27.294	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.040	-0.005	26.655	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.016	-0.010	30.113	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.010	0.015	30.277	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.006	-0.013	29.569	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	115	PRO	0	0.032	0.021	30.548	0.001	0.001	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.029	-0.012	31.363	0.000	0.000	0.000	0.000	0.000	0.000
108	A	117	HIS	0	-0.018	-0.020	27.060	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	118	ASN	0	-0.011	-0.006	26.108	0.001	0.001	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.028	0.013	25.898	0.009	0.009	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.004	0.008	26.376	0.007	0.007	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.030	-0.041	21.715	0.008	0.008	0.000	0.000	0.000	0.000
113	A	122	PHE	0	0.040	0.008	21.597	0.011	0.011	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.020	0.012	22.569	0.011	0.011	0.000	0.000	0.000	0.000
115	A	124	VAL	0	-0.037	-0.027	18.224	0.004	0.004	0.000	0.000	0.000	0.000
116	A	125	ILE	0	0.030	0.023	17.980	0.016	0.016	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.777	-0.880	18.483	0.131	0.131	0.000	0.000	0.000	0.000
118	A	127	ILE	0	-0.063	-0.025	19.633	0.009	0.009	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.016	-0.020	14.317	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	129	MET	0	-0.012	0.009	15.304	0.048	0.048	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.935	0.973	16.687	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.879	-0.942	16.882	0.093	0.093	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.024	0.018	10.544	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	133	PRO	0	0.053	0.037	12.528	0.082	0.082	0.000	0.000	0.000	0.000
125	A	134	THR	0	-0.018	-0.008	10.712	0.010	0.010	0.000	0.000	0.000	0.000
126	A	135	THR	0	-0.067	-0.027	8.056	0.106	0.106	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.948	0.973	7.798	-0.929	-0.929	0.000	0.000	0.000	0.000
128	A	137	GLN	0	0.036	0.022	9.152	0.084	0.084	0.000	0.000	0.000	0.000
129	A	138	TYR	0	-0.039	-0.032	9.342	0.002	0.002	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.005	-0.002	13.512	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.026	0.012	16.132	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	141	ILE	0	0.005	-0.008	17.757	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.810	-0.909	21.560	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	143	THR	0	0.027	0.012	24.192	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	144	ALA	0	-0.032	0.007	22.356	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	145	PHE	0	0.008	0.001	23.493	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	HIS	1	0.812	0.876	24.971	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	147	SER	0	-0.016	-0.004	25.920	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	148	THR	0	-0.051	-0.044	27.832	0.001	0.001	0.000	0.000	0.000	0.000
140	A	149	ILE	0	-0.076	-0.002	30.459	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	150	SER	0	0.033	0.015	33.503	0.005	0.005	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.028	0.003	36.456	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.004	0.018	38.910	0.000	0.000	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.821	-0.921	37.802	0.003	0.003	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.806	0.892	32.787	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.031	-0.026	38.471	0.002	0.002	0.000	0.000	0.000	0.000
147	A	156	TYR	0	0.014	0.011	39.619	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.015	0.010	44.237	0.001	0.001	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.014	0.001	44.612	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.048	0.027	48.109	0.001	0.001	0.000	0.000	0.000	0.000
151	A	160	GLN	0	0.029	0.031	43.762	0.002	0.002	0.000	0.000	0.000	0.000
152	A	161	PRO	0	0.017	0.003	45.683	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	162	TYR	0	0.025	-0.006	44.512	0.002	0.002	0.000	0.000	0.000	0.000
154	A	163	GLN	0	-0.037	-0.019	43.656	0.002	0.002	0.000	0.000	0.000	0.000
155	A	164	SER	0	0.018	-0.020	40.849	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	GLN	0	-0.047	-0.010	39.568	0.001	0.001	0.000	0.000	0.000	0.000
157	A	166	TYR	0	-0.027	-0.023	39.307	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	LEU	0	0.027	0.029	37.297	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.825	0.914	34.968	0.004	0.004	0.000	0.000	0.000	0.000
160	A	169	PHE	0	-0.052	-0.026	31.032	0.005	0.005	0.000	0.000	0.000	0.000
161	A	170	GLY	0	0.045	0.032	31.431	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	PHE	0	0.005	-0.023	28.354	0.004	0.004	0.000	0.000	0.000	0.000
163	A	172	HIS	0	0.025	0.038	26.109	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.029	0.021	25.188	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.021	0.002	18.765	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.023	0.000	21.266	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	176	TYR	0	0.005	-0.018	23.417	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.834	-0.906	20.063	0.004	0.004	0.000	0.000	0.000	0.000
169	A	178	TYR	0	-0.014	-0.005	16.171	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	179	VAL	0	0.034	0.023	20.500	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	180	ILE	0	0.015	0.019	23.527	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	181	ASN	0	-0.019	-0.013	16.513	0.013	0.013	0.000	0.000	0.000	0.000
173	A	182	SER	0	-0.061	-0.041	20.155	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.042	0.006	21.048	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.879	0.944	19.342	0.103	0.103	0.000	0.000	0.000	0.000
176	A	185	ASN	0	-0.019	-0.001	19.385	0.012	0.012	0.000	0.000	0.000	0.000
177	A	186	VAL	0	-0.058	-0.022	23.524	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	ILE	0	0.015	0.002	26.840	0.009	0.009	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.733	-0.820	27.415	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	189	VAL	0	-0.037	-0.031	24.993	0.007	0.007	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.121	-0.080	27.336	0.008	0.008	0.000	0.000	0.000	0.000
182	A	191	HIS	0	-0.083	-0.053	29.070	0.012	0.012	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.005	0.004	30.976	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.848	0.929	33.554	0.027	0.027	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.022	0.012	29.435	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	195	ILE	0	-0.004	0.001	33.295	0.005	0.005	0.000	0.000	0.000	0.000
187	A	196	ALA	0	0.003	0.011	29.478	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	197	CYS	0	0.023	-0.025	31.582	0.007	0.007	0.000	0.000	0.000	0.000
189	A	198	HIS	1	0.865	0.947	26.167	0.050	0.050	0.000	0.000	0.000	0.000
190	A	199	LEU	0	0.004	-0.003	30.626	0.007	0.007	0.000	0.000	0.000	0.000
191	A	200	GLY	0	0.072	0.033	30.987	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	201	THR	0	0.034	0.017	31.608	0.007	0.007	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.010	0.003	32.008	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	GLY	0	-0.052	-0.060	32.719	0.006	0.006	0.000	0.000	0.000	0.000
195	A	204	SER	0	0.006	-0.002	31.981	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.038	-0.031	31.318	0.004	0.004	0.000	0.000	0.000	0.000
197	A	206	CYS	0	0.021	0.032	33.310	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	207	CYS	0	-0.068	-0.018	30.625	0.006	0.006	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.064	0.051	32.677	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	209	ILE	0	-0.020	-0.025	28.162	0.004	0.004	0.000	0.000	0.000	0.000
201	A	210	VAL	0	0.050	0.023	31.630	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	211	ASN	0	-0.025	-0.005	30.688	0.001	0.001	0.000	0.000	0.000	0.000
203	A	212	GLY	0	0.027	0.024	26.704	0.001	0.001	0.000	0.000	0.000	0.000
204	A	213	LYS	1	0.913	0.948	26.071	0.004	0.004	0.000	0.000	0.000	0.000
205	A	214	SER	0	0.067	0.044	28.178	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	215	PHE	0	0.014	0.029	30.049	0.005	0.005	0.000	0.000	0.000	0.000
207	A	216	ASP	-1	-0.714	-0.830	33.756	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	217	THR	0	-0.085	-0.049	31.899	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	218	SER	0	0.070	0.032	34.366	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	MET	0	-0.093	-0.012	32.936	0.002	0.002	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.113	0.048	35.589	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	ASN	0	-0.067	-0.026	35.244	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	SER	0	0.035	0.012	35.231	0.002	0.002	0.000	0.000	0.000	0.000
214	A	223	THR	0	-0.006	-0.027	31.767	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	LEU	0	0.007	0.015	34.881	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.001	0.011	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	226	GLY	0	0.057	0.011	37.859	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	227	LEU	0	-0.069	-0.017	35.930	0.000	0.000	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.018	0.029	39.455	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	MET	0	-0.048	0.004	36.436	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	230	SER	0	0.037	0.015	36.830	0.001	0.001	0.000	0.000	0.000	0.000
222	A	231	THR	0	-0.030	-0.020	38.810	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.859	0.932	33.042	0.017	0.017	0.000	0.000	0.000	0.000
224	A	233	CYS	0	-0.008	-0.010	40.952	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.026	0.036	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.872	-0.941	41.984	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	236	ILE	0	-0.037	-0.022	44.217	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.823	-0.889	47.692	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	238	PRO	0	-0.001	-0.022	48.349	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.015	-0.024	50.058	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	0.042	0.032	51.183	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	PRO	0	-0.010	-0.020	47.972	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	ILE	0	0.013	0.008	50.256	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.875	-0.933	52.980	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	244	MET	0	-0.032	-0.022	49.219	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.039	-0.025	48.954	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	GLN	0	-0.042	-0.020	52.937	0.001	0.001	0.000	0.000	0.000	0.000
238	A	247	GLN	0	-0.048	-0.005	55.663	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	VAL	0	-0.058	-0.036	51.570	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	GLY	0	0.030	0.029	52.228	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.028	-0.003	46.230	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.866	-0.943	44.096	0.007	0.007	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.867	0.937	45.741	0.004	0.004	0.000	0.000	0.000	0.000
244	A	253	VAL	0	0.047	0.026	47.203	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	254	VAL	0	0.002	0.011	41.548	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	255	ASP	-1	-0.791	-0.885	42.909	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	256	ILE	0	0.011	0.000	43.879	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	257	LEU	0	0.032	0.031	44.110	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	ASN	0	-0.028	-0.032	39.089	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	259	LYS	1	0.890	0.943	38.105	0.008	0.008	0.000	0.000	0.000	0.000
251	A	260	LYS	1	0.828	0.905	41.593	0.009	0.009	0.000	0.000	0.000	0.000
252	A	261	SER	0	0.056	0.021	43.729	0.000	0.000	0.000	0.000	0.000	0.000
253	A	262	GLY	0	-0.027	-0.004	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	263	LEU	0	-0.011	-0.014	39.611	0.000	0.000	0.000	0.000	0.000	0.000
255	A	264	LEU	0	0.013	0.018	42.571	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	GLY	0	-0.034	-0.013	44.457	0.000	0.000	0.000	0.000	0.000	0.000
257	A	266	VAL	0	-0.040	-0.009	46.847	0.001	0.001	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.032	-0.002	45.824	0.000	0.000	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.916	-0.927	48.399	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	269	LEU	0	-0.009	-0.004	46.633	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	SER	0	0.001	-0.037	41.769	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	SER	0	0.004	0.002	39.104	0.002	0.002	0.000	0.000	0.000	0.000
263	A	272	ASP	-1	-0.826	-0.894	36.474	-0.054	-0.054	0.000	0.000	0.000	0.000
264	A	273	MET	0	0.027	0.011	38.534	0.002	0.002	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.775	0.839	32.680	0.066	0.066	0.000	0.000	0.000	0.000
266	A	275	ASP	-1	-0.810	-0.875	40.012	-0.043	-0.043	0.000	0.000	0.000	0.000
267	A	276	ILE	0	-0.051	-0.028	42.892	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.001	0.000	41.847	0.002	0.002	0.000	0.000	0.000	0.000
269	A	278	HIS	0	0.071	0.046	44.093	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	GLU	-1	-0.792	-0.889	45.768	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	280	ILE	0	-0.081	-0.037	47.085	0.002	0.002	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.840	-0.923	45.026	-0.044	-0.044	0.000	0.000	0.000	0.000
273	A	282	THR	0	-0.080	-0.041	48.672	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.789	0.910	51.317	0.033	0.033	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.046	0.037	52.755	0.000	0.000	0.000	0.000	0.000	0.000
276	A	285	PRO	0	-0.035	-0.039	53.285	0.001	0.001	0.000	0.000	0.000	0.000
277	A	286	LYS	1	0.844	0.903	51.182	0.022	0.022	0.000	0.000	0.000	0.000
278	A	287	ALA	0	0.039	0.029	51.516	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.933	0.960	52.254	0.019	0.019	0.000	0.000	0.000	0.000
280	A	289	THR	0	0.027	0.004	51.500	0.000	0.000	0.000	0.000	0.000	0.000
281	A	290	CYS	0	-0.029	0.001	48.101	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	291	GLN	0	0.003	-0.011	48.166	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	292	LEU	0	0.009	0.021	49.550	0.000	0.000	0.000	0.000	0.000	0.000
284	A	293	ALA	0	0.012	-0.006	46.005	0.000	0.000	0.000	0.000	0.000	0.000
285	A	294	PHE	0	0.008	-0.001	42.788	0.000	0.000	0.000	0.000	0.000	0.000
286	A	295	ASP	-1	-0.833	-0.921	45.575	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	296	VAL	0	-0.065	-0.042	46.532	0.001	0.001	0.000	0.000	0.000	0.000
288	A	297	TYR	0	0.037	0.010	37.063	0.000	0.000	0.000	0.000	0.000	0.000
289	A	298	ILE	0	0.001	0.003	41.922	0.000	0.000	0.000	0.000	0.000	0.000
290	A	299	LYS	1	0.898	0.952	44.125	0.020	0.020	0.000	0.000	0.000	0.000
291	A	300	GLN	0	-0.009	0.003	42.254	0.001	0.001	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.014	0.013	37.599	0.001	0.001	0.000	0.000	0.000	0.000
293	A	302	ALA	0	0.042	0.015	41.271	0.000	0.000	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.867	0.932	43.490	0.015	0.015	0.000	0.000	0.000	0.000
295	A	304	THR	0	-0.021	-0.024	38.324	0.002	0.002	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.014	-0.014	37.365	0.001	0.001	0.000	0.000	0.000	0.000
297	A	306	GLY	0	0.042	0.021	40.295	0.000	0.000	0.000	0.000	0.000	0.000
298	A	307	GLY	0	0.009	-0.001	42.943	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	LEU	0	-0.011	-0.014	35.917	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	MET	0	-0.004	0.004	39.322	0.000	0.000	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.026	-0.011	40.880	0.001	0.001	0.000	0.000	0.000	0.000
302	A	311	GLH	0	-0.092	-0.075	39.278	0.002	0.002	0.000	0.000	0.000	0.000
303	A	312	ILE	0	-0.037	-0.001	35.684	0.002	0.002	0.000	0.000	0.000	0.000
304	A	313	GLY	0	0.019	0.025	38.803	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	314	GLY	0	-0.039	-0.041	41.141	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.043	-0.039	36.596	0.000	0.000	0.000	0.000	0.000	0.000
307	A	316	ASP	-1	-0.826	-0.898	35.469	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	317	LEU	0	-0.040	-0.032	30.436	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.009	0.011	34.230	0.003	0.003	0.000	0.000	0.000	0.000
310	A	319	VAL	0	0.007	-0.011	28.310	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	320	PHE	0	0.002	0.002	31.620	0.005	0.005	0.000	0.000	0.000	0.000
312	A	321	THR	0	-0.001	-0.033	26.129	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	322	ASP	-1	-0.793	-0.895	26.963	-0.062	-0.062	0.000	0.000	0.000	0.000
314	A	323	GLN	0	-0.031	-0.018	28.304	0.006	0.006	0.000	0.000	0.000	0.000
315	A	324	MET	0	-0.024	-0.023	30.384	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	325	GLY	0	-0.003	0.013	31.888	0.001	0.001	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.066	-0.033	26.066	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	327	GLU	-1	-0.813	-0.893	30.620	-0.089	-0.089	0.000	0.000	0.000	0.000
319	A	328	VAL	0	-0.021	-0.004	33.197	0.002	0.002	0.000	0.000	0.000	0.000
320	A	329	TRP	0	0.093	0.051	36.700	0.004	0.004	0.000	0.000	0.000	0.000
321	A	330	GLN	0	0.027	-0.002	38.262	0.000	0.000	0.000	0.000	0.000	0.000
322	A	331	VAL	0	-0.020	-0.018	37.999	0.004	0.004	0.000	0.000	0.000	0.000
323	A	332	ARG	1	0.754	0.854	33.253	0.078	0.078	0.000	0.000	0.000	0.000
324	A	333	LYS	1	0.825	0.911	38.723	0.046	0.046	0.000	0.000	0.000	0.000
325	A	334	ALA	0	0.029	0.016	42.170	0.002	0.002	0.000	0.000	0.000	0.000
326	A	335	ILE	0	-0.032	-0.009	39.844	0.003	0.003	0.000	0.000	0.000	0.000
327	A	336	CYS	0	-0.012	-0.015	39.875	0.001	0.001	0.000	0.000	0.000	0.000
328	A	337	ASP	-1	-0.825	-0.912	42.520	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	338	LYS	1	0.830	0.917	45.796	0.033	0.033	0.000	0.000	0.000	0.000
330	A	339	MET	0	-0.015	-0.008	40.098	0.001	0.001	0.000	0.000	0.000	0.000
331	A	340	LYS	1	0.858	0.929	45.093	0.037	0.037	0.000	0.000	0.000	0.000
332	A	341	PHE	0	0.002	-0.008	46.524	0.000	0.000	0.000	0.000	0.000	0.000
333	A	342	LEU	0	-0.006	0.004	43.585	0.001	0.001	0.000	0.000	0.000	0.000
334	A	343	GLY	0	-0.015	-0.006	44.910	0.000	0.000	0.000	0.000	0.000	0.000
335	A	344	ILE	0	-0.013	-0.003	40.279	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.798	-0.887	42.945	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.011	-0.022	38.712	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	347	ASP	-1	-0.806	-0.885	39.237	-0.061	-0.061	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.783	-0.900	39.982	-0.051	-0.051	0.000	0.000	0.000	0.000
340	A	349	SER	0	-0.006	-0.019	41.101	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	350	LEU	0	-0.096	-0.057	35.777	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	351	ASN	0	-0.001	-0.008	36.382	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.925	-0.969	37.263	-0.056	-0.056	0.000	0.000	0.000	0.000
344	A	353	LYS	1	0.900	0.974	34.835	0.083	0.083	0.000	0.000	0.000	0.000
345	A	354	SER	0	-0.053	-0.039	31.645	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	355	MET	0	0.021	0.021	30.831	0.005	0.005	0.000	0.000	0.000	0.000
347	A	356	GLY	0	0.033	0.011	28.805	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	357	LYS	1	0.838	0.905	22.862	0.168	0.168	0.000	0.000	0.000	0.000
349	A	358	LYS	1	0.828	0.906	23.928	0.105	0.105	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.027	0.011	22.363	0.011	0.011	0.000	0.000	0.000	0.000
351	A	360	GLU	-1	-0.828	-0.874	26.051	-0.111	-0.111	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.033	0.001	29.045	0.004	0.004	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.009	-0.008	32.846	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	363	THR	0	0.016	0.009	36.123	0.004	0.004	0.000	0.000	0.000	0.000
355	A	364	MET	0	0.033	0.027	38.029	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	365	PRO	0	0.023	-0.002	37.879	0.001	0.001	0.000	0.000	0.000	0.000
357	A	366	SER	0	-0.012	0.000	39.389	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	SER	0	-0.057	-0.022	40.194	0.004	0.004	0.000	0.000	0.000	0.000
359	A	368	LYS	1	0.888	0.947	40.564	0.031	0.031	0.000	0.000	0.000	0.000
360	A	369	VAL	0	-0.023	0.000	38.857	0.000	0.000	0.000	0.000	0.000	0.000
361	A	370	GLN	0	0.009	0.022	35.184	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	371	VAL	0	0.053	0.011	35.339	0.002	0.002	0.000	0.000	0.000	0.000
363	A	372	CYS	0	-0.057	-0.004	29.607	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	373	VAL	0	-0.018	0.015	29.577	0.005	0.005	0.000	0.000	0.000	0.000
365	A	374	ALA	0	0.048	0.014	25.349	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	375	PRO	0	0.019	0.025	21.800	0.008	0.008	0.000	0.000	0.000	0.000
367	A	376	ASN	0	-0.025	-0.032	21.581	0.000	0.000	0.000	0.000	0.000	0.000
368	A	377	ASP	-1	-0.832	-0.911	19.237	-0.173	-0.173	0.000	0.000	0.000	0.000
369	A	378	GLU	-1	-0.750	-0.859	18.587	-0.080	-0.080	0.000	0.000	0.000	0.000
370	A	379	GLU	-1	-0.821	-0.918	15.070	-0.151	-0.151	0.000	0.000	0.000	0.000
371	A	380	LEU	0	0.014	0.012	13.916	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.019	0.005	14.618	0.005	0.005	0.000	0.000	0.000	0.000
373	A	382	ILE	0	-0.006	-0.007	13.318	0.032	0.032	0.000	0.000	0.000	0.000
374	A	383	LEU	0	0.012	0.039	7.990	0.119	0.119	0.000	0.000	0.000	0.000
375	A	384	GLN	0	-0.004	0.000	10.673	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	385	LYS	1	0.774	0.849	12.975	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	386	GLY	0	0.032	0.007	9.762	0.059	0.059	0.000	0.000	0.000	0.000
378	A	387	LYS	1	0.849	0.897	8.638	0.836	0.836	0.000	0.000	0.000	0.000
379	A	388	GLU	-1	-0.894	-0.931	9.809	0.057	0.057	0.000	0.000	0.000	0.000
380	A	389	LEU	0	-0.052	-0.026	11.702	0.005	0.005	0.000	0.000	0.000	0.000
381	A	390	PHE	0	-0.011	-0.011	6.931	0.110	0.110	0.000	0.000	0.000	0.000
382	A	391	GLN	0	-0.030	0.011	7.252	0.116	0.116	0.000	0.000	0.000	0.000
383	A	392	PHE	0	-0.084	-0.036	2.506	-6.898	-4.731	0.541	-1.112	-1.595	-0.012

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