FMO DATABASE

FMODB ID: MZG9Z

Calculation Name: 1VH4-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VH4

Chain ID: B

ChEMBL ID:

UniProt ID: P77689

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	416
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7523276.408344
FMO2-HF: Nuclear repulsion	7362534.156465
FMO2-HF: Total energy	-160742.251879
FMO2-MP2: Total energy	-161216.768229

3D Structure Molmil

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(B:6:ASN)

Summations of interaction energy for fragment #1(B:6:ASN)

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.
-118.359	-108.674	13.27	-10.356	-12.598	-0.072

Interaction energy analysis for fragmet #1(B:6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.906

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	B	8	SER	0	0.050	0.028	2.808	2.087	4.595	1.010	-1.269	-2.249	0.007
4	B	9	ASN	0	0.024	0.012	1.966	2.696	2.893	6.342	-2.551	-3.987	0.014
5	B	10	ALA	0	0.006	0.020	3.862	3.141	3.595	0.027	-0.145	-0.336	0.001
53	B	58	ILE	0	0.020	-0.010	2.659	-5.278	-4.337	0.820	-0.462	-1.299	-0.009
54	B	59	ASN	0	-0.057	-0.042	2.002	-68.127	-62.696	5.067	-5.905	-4.593	-0.085
55	B	60	SER	0	0.008	0.027	3.611	7.213	7.367	0.004	-0.024	-0.134	0.000
6	B	11	LEU	0	0.018	0.004	5.844	5.055	5.055	0.000	0.000	0.000	0.000
7	B	12	GLN	0	-0.004	0.002	6.208	0.550	0.550	0.000	0.000	0.000	0.000
8	B	13	GLN	0	0.014	0.004	5.934	6.317	6.317	0.000	0.000	0.000	0.000
9	B	14	TRP	0	0.024	0.002	8.889	1.674	1.674	0.000	0.000	0.000	0.000
10	B	15	HIS	0	-0.024	-0.010	11.133	1.852	1.852	0.000	0.000	0.000	0.000
11	B	16	HIS	0	0.002	0.000	12.095	0.904	0.904	0.000	0.000	0.000	0.000
12	B	17	LEU	0	0.015	-0.002	13.415	1.232	1.232	0.000	0.000	0.000	0.000
13	B	18	PHE	0	-0.060	-0.023	15.678	1.293	1.293	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.901	-0.956	16.852	-14.281	-14.281	0.000	0.000	0.000	0.000
15	B	20	ALA	0	-0.033	-0.020	17.096	0.805	0.805	0.000	0.000	0.000	0.000
16	B	21	GLU	-1	-0.863	-0.907	18.930	-15.840	-15.840	0.000	0.000	0.000	0.000
17	B	22	GLY	0	-0.001	0.005	20.599	0.721	0.721	0.000	0.000	0.000	0.000
18	B	23	THR	0	-0.047	-0.026	22.670	-0.292	-0.292	0.000	0.000	0.000	0.000
19	B	24	LYS	1	0.980	0.972	25.055	10.550	10.550	0.000	0.000	0.000	0.000
20	B	25	ARG	1	0.871	0.956	20.255	14.761	14.761	0.000	0.000	0.000	0.000
21	B	26	SER	0	0.006	0.007	24.738	0.159	0.159	0.000	0.000	0.000	0.000
22	B	27	PRO	0	0.009	-0.005	25.282	-0.432	-0.432	0.000	0.000	0.000	0.000
23	B	28	GLN	0	0.107	0.055	25.238	-0.543	-0.543	0.000	0.000	0.000	0.000
24	B	29	ALA	0	0.043	0.027	22.450	-0.462	-0.462	0.000	0.000	0.000	0.000
25	B	30	GLN	0	-0.030	-0.027	20.956	-0.747	-0.747	0.000	0.000	0.000	0.000
26	B	31	GLN	0	-0.043	-0.026	20.659	-0.390	-0.390	0.000	0.000	0.000	0.000
27	B	32	HIS	0	-0.008	-0.016	20.292	0.045	0.045	0.000	0.000	0.000	0.000
28	B	33	LEU	0	0.038	0.036	14.749	-0.945	-0.945	0.000	0.000	0.000	0.000
29	B	34	GLN	0	-0.005	-0.020	16.118	-1.329	-1.329	0.000	0.000	0.000	0.000
30	B	35	GLN	0	-0.010	-0.010	17.336	-0.733	-0.733	0.000	0.000	0.000	0.000
31	B	36	LEU	0	-0.014	0.012	12.421	-0.654	-0.654	0.000	0.000	0.000	0.000
32	B	37	LEU	0	-0.046	-0.028	11.276	-1.406	-1.406	0.000	0.000	0.000	0.000
33	B	38	ARG	1	0.902	0.959	13.152	13.495	13.495	0.000	0.000	0.000	0.000
34	B	39	THR	0	-0.052	-0.018	15.062	0.427	0.427	0.000	0.000	0.000	0.000
35	B	40	GLY	0	-0.002	0.010	10.644	-0.571	-0.571	0.000	0.000	0.000	0.000
36	B	41	LEU	0	-0.013	-0.015	6.824	-0.318	-0.318	0.000	0.000	0.000	0.000
37	B	42	PRO	0	0.003	0.024	9.277	-0.598	-0.598	0.000	0.000	0.000	0.000
38	B	43	THR	0	0.021	-0.001	8.265	-1.747	-1.747	0.000	0.000	0.000	0.000
39	B	44	ARG	1	0.871	0.905	8.350	29.366	29.366	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.950	0.964	12.567	19.354	19.354	0.000	0.000	0.000	0.000
41	B	46	HIS	0	0.039	0.034	14.070	0.913	0.913	0.000	0.000	0.000	0.000
42	B	47	GLU	-1	-0.877	-0.942	15.726	-13.584	-13.584	0.000	0.000	0.000	0.000
43	B	48	ASN	0	-0.009	-0.009	17.923	0.737	0.737	0.000	0.000	0.000	0.000
44	B	49	TRP	0	0.014	-0.002	13.189	-0.715	-0.715	0.000	0.000	0.000	0.000
45	B	50	LYS	1	0.902	0.983	14.082	13.240	13.240	0.000	0.000	0.000	0.000
46	B	51	TYR	0	0.039	0.012	15.792	-0.542	-0.542	0.000	0.000	0.000	0.000
47	B	52	THR	0	-0.016	-0.018	14.735	0.297	0.297	0.000	0.000	0.000	0.000
48	B	53	PRO	0	-0.023	0.001	11.596	-1.194	-1.194	0.000	0.000	0.000	0.000
49	B	54	LEU	0	0.050	0.007	8.306	0.475	0.475	0.000	0.000	0.000	0.000
50	B	55	GLU	-1	-0.828	-0.897	6.169	-36.601	-36.601	0.000	0.000	0.000	0.000
51	B	56	GLY	0	-0.005	-0.008	6.055	-5.343	-5.343	0.000	0.000	0.000	0.000
52	B	57	LEU	0	-0.021	0.013	7.549	0.809	0.809	0.000	0.000	0.000	0.000
56	B	61	GLN	0	0.024	0.017	5.988	-8.638	-8.638	0.000	0.000	0.000	0.000
57	B	62	PHE	0	-0.019	-0.016	6.453	2.300	2.300	0.000	0.000	0.000	0.000
58	B	63	VAL	0	0.025	0.024	11.121	0.548	0.548	0.000	0.000	0.000	0.000
59	B	64	SER	0	-0.057	-0.050	14.918	-0.112	-0.112	0.000	0.000	0.000	0.000
60	B	65	ILE	0	0.025	0.013	17.837	0.811	0.811	0.000	0.000	0.000	0.000
61	B	66	ALA	0	-0.021	-0.017	20.666	-0.043	-0.043	0.000	0.000	0.000	0.000
62	B	67	GLY	0	-0.017	-0.007	23.628	0.274	0.274	0.000	0.000	0.000	0.000
63	B	68	GLU	-1	-0.967	-0.979	26.027	-9.785	-9.785	0.000	0.000	0.000	0.000
64	B	69	ILE	0	-0.032	-0.026	28.862	-0.109	-0.109	0.000	0.000	0.000	0.000
65	B	70	SER	0	0.000	-0.012	31.564	0.156	0.156	0.000	0.000	0.000	0.000
66	B	71	PRO	0	0.036	-0.005	34.732	-0.142	-0.142	0.000	0.000	0.000	0.000
67	B	72	GLN	0	0.070	0.038	36.916	-0.211	-0.211	0.000	0.000	0.000	0.000
68	B	73	GLN	0	0.030	0.024	30.538	0.067	0.067	0.000	0.000	0.000	0.000
69	B	74	ARG	1	0.817	0.890	32.550	8.215	8.215	0.000	0.000	0.000	0.000
70	B	75	ASP	-1	-0.832	-0.916	33.729	-8.294	-8.294	0.000	0.000	0.000	0.000
71	B	76	ALA	0	-0.032	-0.013	34.169	0.063	0.063	0.000	0.000	0.000	0.000
72	B	77	LEU	0	-0.016	-0.001	28.720	-0.176	-0.176	0.000	0.000	0.000	0.000
73	B	78	ALA	0	-0.025	-0.025	32.454	-0.192	-0.192	0.000	0.000	0.000	0.000
74	B	79	LEU	0	-0.010	0.005	33.735	0.090	0.090	0.000	0.000	0.000	0.000
75	B	80	THR	0	-0.019	-0.017	36.521	0.196	0.196	0.000	0.000	0.000	0.000
76	B	81	LEU	0	0.007	-0.003	38.350	0.048	0.048	0.000	0.000	0.000	0.000
77	B	82	ASP	-1	-0.830	-0.881	41.116	-7.049	-7.049	0.000	0.000	0.000	0.000
78	B	83	SER	0	-0.048	-0.037	39.350	-0.090	-0.090	0.000	0.000	0.000	0.000
79	B	84	VAL	0	0.011	0.018	39.486	0.148	0.148	0.000	0.000	0.000	0.000
80	B	85	ARG	1	0.895	0.953	35.407	8.144	8.144	0.000	0.000	0.000	0.000
81	B	86	LEU	0	0.001	0.001	33.714	0.060	0.060	0.000	0.000	0.000	0.000
82	B	87	VAL	0	-0.001	-0.009	31.311	-0.258	-0.258	0.000	0.000	0.000	0.000
83	B	88	PHE	0	-0.040	-0.027	27.213	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	89	VAL	0	0.029	0.009	26.199	-0.072	-0.072	0.000	0.000	0.000	0.000
85	B	90	ASP	-1	-0.758	-0.858	22.059	-13.624	-13.624	0.000	0.000	0.000	0.000
86	B	91	GLY	0	0.009	0.000	22.410	-0.306	-0.306	0.000	0.000	0.000	0.000
87	B	92	ARG	1	0.860	0.926	23.210	13.037	13.037	0.000	0.000	0.000	0.000
88	B	93	TYR	0	0.032	0.010	26.768	0.074	0.074	0.000	0.000	0.000	0.000
89	B	94	VAL	0	0.039	0.013	30.113	0.065	0.065	0.000	0.000	0.000	0.000
90	B	95	PRO	0	0.019	0.010	32.676	0.190	0.190	0.000	0.000	0.000	0.000
91	B	96	ALA	0	0.000	0.001	36.358	0.161	0.161	0.000	0.000	0.000	0.000
92	B	97	LEU	0	-0.036	-0.006	32.456	0.131	0.131	0.000	0.000	0.000	0.000
93	B	98	SER	0	-0.022	-0.004	34.951	-0.105	-0.105	0.000	0.000	0.000	0.000
94	B	99	ASP	-1	-0.833	-0.905	37.195	-7.750	-7.750	0.000	0.000	0.000	0.000
95	B	100	ALA	0	-0.027	-0.018	40.079	-0.104	-0.104	0.000	0.000	0.000	0.000
96	B	101	THR	0	0.031	0.005	39.086	0.084	0.084	0.000	0.000	0.000	0.000
97	B	102	GLU	-1	-0.915	-0.933	42.426	-6.586	-6.586	0.000	0.000	0.000	0.000
98	B	103	GLY	0	-0.004	-0.005	45.754	0.065	0.065	0.000	0.000	0.000	0.000
99	B	104	SER	0	-0.055	-0.042	43.689	0.043	0.043	0.000	0.000	0.000	0.000
100	B	105	GLY	0	0.003	-0.003	45.960	0.023	0.023	0.000	0.000	0.000	0.000
101	B	106	TYR	0	-0.065	-0.062	40.128	-0.092	-0.092	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.824	-0.878	41.920	-7.011	-7.011	0.000	0.000	0.000	0.000
103	B	108	VAL	0	-0.007	-0.019	36.259	-0.225	-0.225	0.000	0.000	0.000	0.000
104	B	109	SER	0	-0.040	-0.019	36.808	0.212	0.212	0.000	0.000	0.000	0.000
105	B	110	ILE	0	-0.021	0.001	31.156	-0.207	-0.207	0.000	0.000	0.000	0.000
106	B	111	ASN	0	0.014	0.015	32.286	-0.032	-0.032	0.000	0.000	0.000	0.000
107	B	112	ASP	-1	-0.727	-0.861	27.176	-11.910	-11.910	0.000	0.000	0.000	0.000
108	B	113	ASP	-1	-0.862	-0.906	30.177	-9.134	-9.134	0.000	0.000	0.000	0.000
109	B	114	ARG	1	0.777	0.847	23.823	12.203	12.203	0.000	0.000	0.000	0.000
110	B	115	GLN	0	-0.103	-0.069	31.246	0.052	0.052	0.000	0.000	0.000	0.000
111	B	116	GLY	0	0.011	0.011	33.869	0.116	0.116	0.000	0.000	0.000	0.000
112	B	117	LEU	0	-0.062	-0.019	29.132	0.038	0.038	0.000	0.000	0.000	0.000
113	B	118	PRO	0	-0.015	-0.001	31.460	0.043	0.043	0.000	0.000	0.000	0.000
114	B	119	ASP	-1	-0.915	-0.957	28.998	-10.489	-10.489	0.000	0.000	0.000	0.000
115	B	120	ALA	0	-0.072	-0.046	25.248	0.018	0.018	0.000	0.000	0.000	0.000
116	B	121	ILE	0	-0.034	0.005	27.267	0.015	0.015	0.000	0.000	0.000	0.000
117	B	122	GLN	0	0.016	0.010	23.050	0.024	0.024	0.000	0.000	0.000	0.000
118	B	123	ALA	0	-0.011	-0.010	22.259	-0.558	-0.558	0.000	0.000	0.000	0.000
119	B	124	GLU	-1	-0.806	-0.903	17.374	-17.529	-17.529	0.000	0.000	0.000	0.000
120	B	125	VAL	0	0.017	0.005	12.208	0.051	0.051	0.000	0.000	0.000	0.000
121	B	126	PHE	0	-0.024	-0.036	10.925	-0.675	-0.675	0.000	0.000	0.000	0.000
122	B	127	LEU	0	0.016	0.024	16.146	0.274	0.274	0.000	0.000	0.000	0.000
123	B	128	HIS	0	0.041	0.024	17.148	0.617	0.617	0.000	0.000	0.000	0.000
124	B	129	LEU	0	-0.014	0.016	12.452	0.123	0.123	0.000	0.000	0.000	0.000
125	B	130	THR	0	-0.006	-0.018	16.297	0.205	0.205	0.000	0.000	0.000	0.000
126	B	131	GLU	-1	-0.818	-0.868	19.067	-11.804	-11.804	0.000	0.000	0.000	0.000
127	B	132	SER	0	-0.058	-0.026	17.471	0.201	0.201	0.000	0.000	0.000	0.000
128	B	133	LEU	0	0.020	-0.006	14.088	0.367	0.367	0.000	0.000	0.000	0.000
129	B	134	ALA	0	-0.002	0.022	18.779	0.328	0.328	0.000	0.000	0.000	0.000
130	B	135	GLN	0	0.023	0.014	20.750	0.845	0.845	0.000	0.000	0.000	0.000
131	B	136	SER	0	-0.077	-0.027	24.459	0.608	0.608	0.000	0.000	0.000	0.000
132	B	137	VAL	0	0.026	0.010	26.617	-0.432	-0.432	0.000	0.000	0.000	0.000
133	B	138	THR	0	-0.033	-0.019	29.080	0.306	0.306	0.000	0.000	0.000	0.000
134	B	139	HIS	0	0.003	0.009	31.608	-0.033	-0.033	0.000	0.000	0.000	0.000
135	B	140	ILE	0	-0.001	-0.011	33.710	0.188	0.188	0.000	0.000	0.000	0.000
136	B	141	ALA	0	0.023	0.018	36.911	-0.065	-0.065	0.000	0.000	0.000	0.000
137	B	142	VAL	0	-0.016	0.007	40.127	0.130	0.130	0.000	0.000	0.000	0.000
138	B	143	LYS	1	0.863	0.906	42.827	6.845	6.845	0.000	0.000	0.000	0.000
139	B	144	ARG	1	0.899	0.920	45.900	6.392	6.392	0.000	0.000	0.000	0.000
140	B	145	GLY	0	-0.018	-0.003	48.385	0.109	0.109	0.000	0.000	0.000	0.000
141	B	146	GLN	0	-0.114	-0.042	46.813	0.117	0.117	0.000	0.000	0.000	0.000
142	B	147	ARG	1	0.904	0.931	46.822	6.227	6.227	0.000	0.000	0.000	0.000
143	B	148	PRO	0	-0.026	-0.003	43.315	0.125	0.125	0.000	0.000	0.000	0.000
144	B	149	ALA	0	-0.018	0.000	45.979	-0.039	-0.039	0.000	0.000	0.000	0.000
145	B	150	LYS	1	0.851	0.919	43.478	6.973	6.973	0.000	0.000	0.000	0.000
146	B	151	PRO	0	0.016	0.023	39.207	-0.061	-0.061	0.000	0.000	0.000	0.000
147	B	152	LEU	0	0.006	0.014	36.121	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	153	LEU	0	-0.017	-0.017	33.489	-0.218	-0.218	0.000	0.000	0.000	0.000
149	B	154	LEU	0	0.008	0.003	30.493	-0.015	-0.015	0.000	0.000	0.000	0.000
150	B	155	MET	0	-0.026	-0.004	30.306	-0.184	-0.184	0.000	0.000	0.000	0.000
151	B	156	HIS	1	0.773	0.868	25.215	11.487	11.487	0.000	0.000	0.000	0.000
152	B	157	ILE	0	0.026	0.017	26.355	-0.065	-0.065	0.000	0.000	0.000	0.000
153	B	158	THR	0	0.037	0.021	19.779	0.055	0.055	0.000	0.000	0.000	0.000
154	B	159	GLN	0	-0.067	-0.045	21.819	0.256	0.256	0.000	0.000	0.000	0.000
155	B	160	GLY	0	0.029	0.015	18.008	-0.688	-0.688	0.000	0.000	0.000	0.000
156	B	161	VAL	0	0.004	0.003	16.620	0.973	0.973	0.000	0.000	0.000	0.000
157	B	162	ALA	0	-0.003	-0.007	18.457	-0.295	-0.295	0.000	0.000	0.000	0.000
158	B	163	GLY	0	0.004	0.005	17.297	-0.090	-0.090	0.000	0.000	0.000	0.000
159	B	164	GLU	-1	-0.944	-0.983	12.086	-24.518	-24.518	0.000	0.000	0.000	0.000
160	B	165	GLU	-1	-0.983	-0.985	11.900	-23.087	-23.087	0.000	0.000	0.000	0.000
161	B	166	VAL	0	-0.063	-0.034	10.428	1.434	1.434	0.000	0.000	0.000	0.000
162	B	167	ASN	0	0.031	0.013	12.805	-0.953	-0.953	0.000	0.000	0.000	0.000
163	B	168	THR	0	-0.073	-0.055	13.757	-0.561	-0.561	0.000	0.000	0.000	0.000
164	B	169	ALA	0	0.023	0.024	15.877	0.705	0.705	0.000	0.000	0.000	0.000
165	B	170	HIS	0	0.043	0.034	14.910	0.612	0.612	0.000	0.000	0.000	0.000
166	B	171	TYR	0	-0.017	-0.021	20.010	0.786	0.786	0.000	0.000	0.000	0.000
167	B	172	ARG	1	0.836	0.889	23.577	11.532	11.532	0.000	0.000	0.000	0.000
168	B	173	HIS	0	0.025	0.012	25.640	0.102	0.102	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.005	-0.013	29.225	-0.019	-0.019	0.000	0.000	0.000	0.000
170	B	175	LEU	0	-0.019	-0.004	32.013	0.151	0.151	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.861	-0.925	35.335	-7.944	-7.944	0.000	0.000	0.000	0.000
172	B	177	LEU	0	-0.043	-0.023	38.415	0.124	0.124	0.000	0.000	0.000	0.000
173	B	178	ALA	0	0.101	0.045	41.129	0.056	0.056	0.000	0.000	0.000	0.000
174	B	179	GLU	-1	-0.823	-0.904	44.028	-6.337	-6.337	0.000	0.000	0.000	0.000
175	B	180	GLY	0	0.017	0.002	46.989	0.126	0.126	0.000	0.000	0.000	0.000
176	B	181	ALA	0	-0.065	-0.003	44.068	0.082	0.082	0.000	0.000	0.000	0.000
177	B	182	GLU	-1	-0.864	-0.929	44.235	-6.660	-6.660	0.000	0.000	0.000	0.000
178	B	183	ALA	0	0.019	0.000	40.685	0.059	0.059	0.000	0.000	0.000	0.000
179	B	184	THR	0	-0.056	-0.023	38.989	-0.075	-0.075	0.000	0.000	0.000	0.000
180	B	185	VAL	0	-0.019	-0.006	34.150	0.016	0.016	0.000	0.000	0.000	0.000
181	B	186	ILE	0	0.027	0.006	33.114	-0.109	-0.109	0.000	0.000	0.000	0.000
182	B	187	GLU	-1	-0.782	-0.880	26.811	-11.575	-11.575	0.000	0.000	0.000	0.000
183	B	188	HIS	0	0.020	0.006	29.665	-0.105	-0.105	0.000	0.000	0.000	0.000
184	B	189	PHE	0	-0.025	0.000	23.739	-0.242	-0.242	0.000	0.000	0.000	0.000
185	B	190	VAL	0	0.030	0.019	26.319	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	191	SER	0	-0.017	-0.011	22.823	-0.727	-0.727	0.000	0.000	0.000	0.000
187	B	192	LEU	0	0.010	0.022	24.601	0.380	0.380	0.000	0.000	0.000	0.000
188	B	193	ASN	0	0.017	0.004	23.311	-0.070	-0.070	0.000	0.000	0.000	0.000
189	B	194	ASP	-1	-0.854	-0.931	23.024	-12.814	-12.814	0.000	0.000	0.000	0.000
190	B	195	ALA	0	-0.020	0.013	19.448	-0.715	-0.715	0.000	0.000	0.000	0.000
191	B	196	ARG	1	0.834	0.916	9.621	27.347	27.347	0.000	0.000	0.000	0.000
192	B	197	HIS	1	0.876	0.930	15.653	15.489	15.489	0.000	0.000	0.000	0.000
193	B	198	PHE	0	-0.015	-0.022	12.114	-0.366	-0.366	0.000	0.000	0.000	0.000
194	B	199	THR	0	-0.043	-0.039	14.677	0.173	0.173	0.000	0.000	0.000	0.000
195	B	200	GLY	0	0.042	0.035	17.510	-0.513	-0.513	0.000	0.000	0.000	0.000
196	B	201	ALA	0	-0.029	-0.029	18.318	0.800	0.800	0.000	0.000	0.000	0.000
197	B	202	ARG	1	0.763	0.846	21.906	12.186	12.186	0.000	0.000	0.000	0.000
198	B	203	PHE	0	0.020	-0.001	24.198	0.307	0.307	0.000	0.000	0.000	0.000
199	B	204	THR	0	-0.028	0.005	27.639	-0.091	-0.091	0.000	0.000	0.000	0.000
200	B	205	ILE	0	0.008	-0.008	30.055	0.185	0.185	0.000	0.000	0.000	0.000
201	B	206	ASN	0	-0.005	0.002	33.729	0.086	0.086	0.000	0.000	0.000	0.000
202	B	207	VAL	0	0.000	-0.001	36.839	0.078	0.078	0.000	0.000	0.000	0.000
203	B	208	ALA	0	0.054	0.026	39.925	0.047	0.047	0.000	0.000	0.000	0.000
204	B	209	ALA	0	0.076	0.035	43.022	0.009	0.009	0.000	0.000	0.000	0.000
205	B	210	ASN	0	-0.027	-0.024	46.378	0.095	0.095	0.000	0.000	0.000	0.000
206	B	211	ALA	0	-0.025	0.024	43.284	0.065	0.065	0.000	0.000	0.000	0.000
207	B	212	HIS	0	-0.023	-0.029	43.156	-0.161	-0.161	0.000	0.000	0.000	0.000
208	B	213	LEU	0	0.034	0.016	35.190	-0.037	-0.037	0.000	0.000	0.000	0.000
209	B	214	GLN	0	-0.038	-0.021	38.853	-0.036	-0.036	0.000	0.000	0.000	0.000
210	B	215	HIS	0	0.024	0.019	29.965	0.175	0.175	0.000	0.000	0.000	0.000
211	B	216	ILE	0	0.002	-0.001	33.310	0.046	0.046	0.000	0.000	0.000	0.000
212	B	217	LYS	1	0.796	0.926	23.486	12.606	12.606	0.000	0.000	0.000	0.000
213	B	218	LEU	0	0.011	0.012	29.475	-0.006	-0.006	0.000	0.000	0.000	0.000
214	B	219	ALA	0	0.024	0.008	23.772	-0.180	-0.180	0.000	0.000	0.000	0.000
215	B	220	PHE	0	0.007	-0.010	25.542	-0.120	-0.120	0.000	0.000	0.000	0.000
216	B	221	GLU	-1	-0.785	-0.867	21.271	-14.595	-14.595	0.000	0.000	0.000	0.000
217	B	222	ASN	0	0.026	0.010	20.150	-0.375	-0.375	0.000	0.000	0.000	0.000
218	B	223	PRO	0	0.018	-0.015	20.962	-0.546	-0.546	0.000	0.000	0.000	0.000
219	B	224	LEU	0	0.005	0.014	17.225	-0.530	-0.530	0.000	0.000	0.000	0.000
220	B	225	SER	0	-0.028	-0.026	15.814	-1.518	-1.518	0.000	0.000	0.000	0.000
221	B	226	HIS	0	-0.038	-0.011	11.255	-0.555	-0.555	0.000	0.000	0.000	0.000
222	B	227	HIS	0	-0.001	-0.012	15.192	0.398	0.398	0.000	0.000	0.000	0.000
223	B	228	PHE	0	-0.013	-0.014	13.281	-0.234	-0.234	0.000	0.000	0.000	0.000
224	B	229	ALA	0	0.011	0.002	17.305	0.210	0.210	0.000	0.000	0.000	0.000
225	B	230	HIS	0	-0.027	-0.001	20.609	0.510	0.510	0.000	0.000	0.000	0.000
226	B	231	ASN	0	-0.025	-0.009	22.751	-0.218	-0.218	0.000	0.000	0.000	0.000
227	B	232	ASP	-1	-0.718	-0.831	26.536	-11.729	-11.729	0.000	0.000	0.000	0.000
228	B	233	LEU	0	-0.026	-0.015	29.231	0.208	0.208	0.000	0.000	0.000	0.000
229	B	234	LEU	0	0.011	-0.003	32.820	-0.029	-0.029	0.000	0.000	0.000	0.000
230	B	235	LEU	0	0.000	-0.002	35.652	0.124	0.124	0.000	0.000	0.000	0.000
231	B	236	ALA	0	0.015	0.013	39.167	-0.031	-0.031	0.000	0.000	0.000	0.000
232	B	237	GLU	-1	-0.840	-0.926	42.420	-7.021	-7.021	0.000	0.000	0.000	0.000
233	B	238	ASP	-1	-0.890	-0.935	45.727	-6.410	-6.410	0.000	0.000	0.000	0.000
234	B	239	ALA	0	-0.034	0.007	42.238	0.020	0.020	0.000	0.000	0.000	0.000
235	B	240	THR	0	-0.007	-0.024	42.837	-0.016	-0.016	0.000	0.000	0.000	0.000
236	B	241	ALA	0	-0.002	0.002	37.467	-0.082	-0.082	0.000	0.000	0.000	0.000
237	B	242	PHE	0	-0.021	-0.011	37.803	0.038	0.038	0.000	0.000	0.000	0.000
238	B	243	SER	0	-0.020	-0.013	31.936	-0.171	-0.171	0.000	0.000	0.000	0.000
239	B	244	HIS	0	0.011	-0.004	33.556	-0.151	-0.151	0.000	0.000	0.000	0.000
240	B	245	SER	0	-0.004	-0.001	27.969	-0.186	-0.186	0.000	0.000	0.000	0.000
241	B	246	PHE	0	0.013	-0.005	29.820	-0.036	-0.036	0.000	0.000	0.000	0.000
242	B	247	LEU	0	-0.001	-0.013	24.449	-0.238	-0.238	0.000	0.000	0.000	0.000
243	B	248	LEU	0	0.033	0.011	25.872	-0.154	-0.154	0.000	0.000	0.000	0.000
244	B	249	GLY	0	0.029	0.014	23.643	0.354	0.354	0.000	0.000	0.000	0.000
245	B	250	GLY	0	-0.020	0.014	19.446	-0.277	-0.277	0.000	0.000	0.000	0.000
246	B	251	ALA	0	-0.030	-0.010	15.993	0.515	0.515	0.000	0.000	0.000	0.000
247	B	252	VAL	0	-0.042	-0.027	13.493	-0.141	-0.141	0.000	0.000	0.000	0.000
248	B	253	LEU	0	0.003	0.010	16.439	-0.156	-0.156	0.000	0.000	0.000	0.000
249	B	254	ARG	1	0.817	0.893	16.633	17.475	17.475	0.000	0.000	0.000	0.000
250	B	255	HIS	0	0.031	0.012	18.965	-0.609	-0.609	0.000	0.000	0.000	0.000
251	B	256	ASN	0	-0.011	-0.016	19.704	0.196	0.196	0.000	0.000	0.000	0.000
252	B	257	THR	0	-0.009	-0.002	23.721	-0.066	-0.066	0.000	0.000	0.000	0.000
253	B	258	SER	0	0.050	0.017	25.680	0.198	0.198	0.000	0.000	0.000	0.000
254	B	259	THR	0	-0.059	-0.053	28.488	0.258	0.258	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.012	0.002	32.277	0.102	0.102	0.000	0.000	0.000	0.000
256	B	261	LEU	0	-0.014	-0.004	34.943	0.099	0.099	0.000	0.000	0.000	0.000
257	B	262	ASN	0	0.025	-0.012	36.173	0.072	0.072	0.000	0.000	0.000	0.000
258	B	263	GLY	0	0.003	0.000	40.120	0.142	0.142	0.000	0.000	0.000	0.000
259	B	264	GLU	-1	-0.946	-0.980	43.373	-6.719	-6.719	0.000	0.000	0.000	0.000
260	B	265	ASN	0	-0.065	-0.050	46.102	0.033	0.033	0.000	0.000	0.000	0.000
261	B	266	SER	0	0.021	0.013	42.532	0.094	0.094	0.000	0.000	0.000	0.000
262	B	267	THR	0	-0.046	-0.029	43.059	0.013	0.013	0.000	0.000	0.000	0.000
263	B	268	LEU	0	0.002	0.006	35.246	-0.089	-0.089	0.000	0.000	0.000	0.000
264	B	269	ARG	1	0.851	0.914	37.350	8.129	8.129	0.000	0.000	0.000	0.000
265	B	270	ILE	0	0.012	0.008	30.969	-0.120	-0.120	0.000	0.000	0.000	0.000
266	B	271	ASN	0	0.042	0.021	33.683	0.048	0.048	0.000	0.000	0.000	0.000
267	B	272	SER	0	-0.034	-0.032	28.738	-0.366	-0.366	0.000	0.000	0.000	0.000
268	B	273	LEU	0	0.034	0.024	30.379	0.195	0.195	0.000	0.000	0.000	0.000
269	B	274	ALA	0	0.001	0.004	25.738	-0.316	-0.316	0.000	0.000	0.000	0.000
270	B	275	MET	0	-0.013	-0.002	26.917	0.316	0.316	0.000	0.000	0.000	0.000
271	B	276	PRO	0	-0.001	0.026	22.909	-0.024	-0.024	0.000	0.000	0.000	0.000
272	B	277	VAL	0	0.055	0.018	24.376	0.379	0.379	0.000	0.000	0.000	0.000
273	B	278	LYS	1	0.862	0.907	22.809	12.181	12.181	0.000	0.000	0.000	0.000
274	B	279	ASN	0	-0.028	-0.030	19.194	0.193	0.193	0.000	0.000	0.000	0.000
275	B	280	GLU	-1	-0.763	-0.844	18.760	-14.403	-14.403	0.000	0.000	0.000	0.000
276	B	281	VAL	0	-0.011	-0.012	16.767	0.285	0.285	0.000	0.000	0.000	0.000
277	B	282	CYS	0	-0.033	-0.006	18.999	-0.319	-0.319	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.754	-0.828	18.466	-15.690	-15.690	0.000	0.000	0.000	0.000
279	B	284	THR	0	-0.008	-0.014	21.215	-0.208	-0.208	0.000	0.000	0.000	0.000
280	B	285	ARG	1	0.842	0.894	20.076	14.923	14.923	0.000	0.000	0.000	0.000
281	B	286	THR	0	-0.028	-0.044	24.685	0.048	0.048	0.000	0.000	0.000	0.000
282	B	287	TRP	0	-0.032	-0.016	25.680	-0.351	-0.351	0.000	0.000	0.000	0.000
283	B	288	LEU	0	-0.015	-0.015	28.639	0.097	0.097	0.000	0.000	0.000	0.000
284	B	289	GLU	-1	-0.751	-0.843	31.218	-9.757	-9.757	0.000	0.000	0.000	0.000
285	B	290	HIS	0	0.016	-0.006	34.627	0.226	0.226	0.000	0.000	0.000	0.000
286	B	291	ASN	0	-0.025	-0.033	35.163	0.108	0.108	0.000	0.000	0.000	0.000
287	B	292	LYS	1	0.887	0.958	39.151	7.382	7.382	0.000	0.000	0.000	0.000
288	B	293	GLY	0	0.094	0.047	42.600	-0.097	-0.097	0.000	0.000	0.000	0.000
289	B	294	PHE	0	-0.055	-0.045	45.351	0.019	0.019	0.000	0.000	0.000	0.000
290	B	295	CYS	0	-0.007	0.042	42.112	0.023	0.023	0.000	0.000	0.000	0.000
291	B	296	ASN	0	-0.039	-0.022	43.446	-0.118	-0.118	0.000	0.000	0.000	0.000
292	B	297	SER	0	0.013	0.007	37.877	-0.213	-0.213	0.000	0.000	0.000	0.000
293	B	298	ARG	1	0.781	0.872	38.987	7.544	7.544	0.000	0.000	0.000	0.000
294	B	299	GLN	0	0.094	0.068	31.909	-0.427	-0.427	0.000	0.000	0.000	0.000
295	B	300	LEU	0	-0.030	0.002	34.777	0.130	0.130	0.000	0.000	0.000	0.000
296	B	301	HIS	0	0.039	0.046	29.786	-0.252	-0.252	0.000	0.000	0.000	0.000
297	B	302	LYS	1	0.864	0.940	31.842	8.443	8.443	0.000	0.000	0.000	0.000
298	B	303	THR	0	-0.008	-0.031	27.492	-0.242	-0.242	0.000	0.000	0.000	0.000
299	B	304	ILE	0	0.015	0.002	29.680	0.360	0.360	0.000	0.000	0.000	0.000
300	B	305	VAL	0	-0.029	0.011	25.559	-0.250	-0.250	0.000	0.000	0.000	0.000
301	B	306	SER	0	0.028	0.011	27.395	0.547	0.547	0.000	0.000	0.000	0.000
302	B	307	ASP	-1	-0.875	-0.930	26.018	-11.993	-11.993	0.000	0.000	0.000	0.000
303	B	308	LYS	1	0.883	0.942	22.676	13.922	13.922	0.000	0.000	0.000	0.000
304	B	309	GLY	0	0.002	0.025	22.160	-0.751	-0.751	0.000	0.000	0.000	0.000
305	B	310	ARG	1	0.800	0.862	16.419	16.832	16.832	0.000	0.000	0.000	0.000
306	B	311	ALA	0	0.013	0.009	21.948	-0.315	-0.315	0.000	0.000	0.000	0.000
307	B	312	VAL	0	-0.033	-0.027	19.396	-0.102	-0.102	0.000	0.000	0.000	0.000
308	B	313	PHE	0	0.026	0.014	22.798	0.112	0.112	0.000	0.000	0.000	0.000
309	B	314	ASN	0	-0.028	-0.026	23.362	-0.284	-0.284	0.000	0.000	0.000	0.000
310	B	315	GLY	0	0.061	0.043	25.340	-0.156	-0.156	0.000	0.000	0.000	0.000
311	B	316	LEU	0	-0.035	-0.010	27.658	0.134	0.134	0.000	0.000	0.000	0.000
312	B	317	ILE	0	-0.003	-0.008	29.580	0.058	0.058	0.000	0.000	0.000	0.000
313	B	318	ASN	0	-0.018	-0.019	32.275	0.353	0.353	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.003	-0.005	34.280	0.100	0.100	0.000	0.000	0.000	0.000
315	B	320	ALA	0	0.077	0.044	38.085	0.051	0.051	0.000	0.000	0.000	0.000
316	B	321	GLN	0	0.019	-0.007	39.271	0.205	0.205	0.000	0.000	0.000	0.000
317	B	322	HIS	0	-0.039	-0.027	42.294	0.096	0.096	0.000	0.000	0.000	0.000
318	B	323	ALA	0	0.009	0.045	41.999	0.139	0.139	0.000	0.000	0.000	0.000
319	B	324	ILE	0	0.002	0.002	43.973	-0.055	-0.055	0.000	0.000	0.000	0.000
320	B	325	LYS	1	0.801	0.869	46.921	6.162	6.162	0.000	0.000	0.000	0.000
321	B	326	THR	0	0.022	0.019	40.809	-0.043	-0.043	0.000	0.000	0.000	0.000
322	B	327	ASP	-1	-0.863	-0.919	43.740	-6.967	-6.967	0.000	0.000	0.000	0.000
323	B	328	GLY	0	0.034	0.005	39.831	-0.109	-0.109	0.000	0.000	0.000	0.000
324	B	329	GLN	0	-0.045	-0.019	39.275	0.009	0.009	0.000	0.000	0.000	0.000
325	B	330	MET	0	-0.029	0.001	31.903	-0.206	-0.206	0.000	0.000	0.000	0.000
326	B	331	THR	0	0.022	0.011	35.662	-0.004	-0.004	0.000	0.000	0.000	0.000
327	B	332	ASN	0	0.000	0.016	29.731	-0.274	-0.274	0.000	0.000	0.000	0.000
328	B	333	ASN	0	-0.020	-0.020	32.963	0.225	0.225	0.000	0.000	0.000	0.000
329	B	334	ASN	0	0.001	0.001	29.551	-0.434	-0.434	0.000	0.000	0.000	0.000
330	B	335	LEU	0	0.020	0.019	31.924	0.194	0.194	0.000	0.000	0.000	0.000
331	B	336	LEU	0	0.004	-0.008	28.614	-0.267	-0.267	0.000	0.000	0.000	0.000
332	B	337	MET	0	-0.015	-0.003	31.165	0.498	0.498	0.000	0.000	0.000	0.000
333	B	338	GLY	0	0.037	0.003	31.308	-0.216	-0.216	0.000	0.000	0.000	0.000
334	B	339	LYS	1	0.899	0.921	30.817	9.586	9.586	0.000	0.000	0.000	0.000
335	B	340	LEU	0	-0.046	-0.021	25.975	-0.064	-0.064	0.000	0.000	0.000	0.000
336	B	341	ALA	0	0.036	0.059	25.430	-0.531	-0.531	0.000	0.000	0.000	0.000
337	B	342	GLU	-1	-0.829	-0.896	21.250	-14.590	-14.590	0.000	0.000	0.000	0.000
338	B	343	VAL	0	-0.015	-0.030	24.805	-0.048	-0.048	0.000	0.000	0.000	0.000
339	B	344	ASP	-1	-0.887	-0.927	21.483	-13.890	-13.890	0.000	0.000	0.000	0.000
340	B	345	THR	0	-0.030	-0.047	24.364	-0.023	-0.023	0.000	0.000	0.000	0.000
341	B	346	LYS	1	0.894	0.956	22.317	13.247	13.247	0.000	0.000	0.000	0.000
342	B	347	PRO	0	0.014	0.031	26.974	-0.158	-0.158	0.000	0.000	0.000	0.000
343	B	348	GLN	0	-0.077	-0.061	25.471	0.003	0.003	0.000	0.000	0.000	0.000
344	B	349	LEU	0	-0.002	-0.008	30.839	0.076	0.076	0.000	0.000	0.000	0.000
345	B	350	GLU	-1	-0.886	-0.926	30.285	-10.180	-10.180	0.000	0.000	0.000	0.000
346	B	351	ILE	0	-0.017	-0.013	34.546	0.080	0.080	0.000	0.000	0.000	0.000
347	B	352	TYR	0	-0.017	-0.010	34.523	0.036	0.036	0.000	0.000	0.000	0.000
348	B	353	ALA	0	-0.029	-0.008	40.461	0.169	0.169	0.000	0.000	0.000	0.000
349	B	354	ASP	-1	-0.860	-0.932	43.426	-6.670	-6.670	0.000	0.000	0.000	0.000
350	B	355	ASP	-1	-0.850	-0.898	46.139	-6.256	-6.256	0.000	0.000	0.000	0.000
351	B	356	VAL	0	-0.027	-0.014	42.662	-0.024	-0.024	0.000	0.000	0.000	0.000
352	B	357	LYS	1	0.903	0.951	44.801	6.501	6.501	0.000	0.000	0.000	0.000
353	B	358	CYS	0	0.008	0.020	39.349	-0.078	-0.078	0.000	0.000	0.000	0.000
354	B	359	SER	0	-0.026	-0.013	39.579	0.088	0.088	0.000	0.000	0.000	0.000
355	B	360	HIS	0	-0.022	-0.021	33.054	0.036	0.036	0.000	0.000	0.000	0.000
356	B	361	GLY	0	0.052	0.027	35.799	0.227	0.227	0.000	0.000	0.000	0.000
357	B	362	ALA	0	-0.015	-0.002	31.790	-0.162	-0.162	0.000	0.000	0.000	0.000
358	B	363	THR	0	0.000	0.008	33.861	0.200	0.200	0.000	0.000	0.000	0.000
359	B	364	VAL	0	0.004	-0.001	30.329	-0.206	-0.206	0.000	0.000	0.000	0.000
360	B	365	GLY	0	0.037	0.026	33.326	0.243	0.243	0.000	0.000	0.000	0.000
361	B	366	ARG	1	0.832	0.904	34.289	7.696	7.696	0.000	0.000	0.000	0.000
362	B	367	ILE	0	0.039	0.019	36.529	0.167	0.167	0.000	0.000	0.000	0.000
363	B	368	ASP	-1	-0.881	-0.928	39.464	-7.799	-7.799	0.000	0.000	0.000	0.000
364	B	369	ASP	-1	-0.867	-0.933	42.310	-7.423	-7.423	0.000	0.000	0.000	0.000
365	B	370	GLU	-1	-0.916	-0.962	44.988	-6.645	-6.645	0.000	0.000	0.000	0.000
366	B	371	GLN	0	-0.011	-0.007	42.636	0.083	0.083	0.000	0.000	0.000	0.000
367	B	372	ILE	0	-0.001	-0.001	42.345	0.088	0.088	0.000	0.000	0.000	0.000
368	B	373	PHE	0	-0.013	0.007	45.913	0.115	0.115	0.000	0.000	0.000	0.000
369	B	374	TYR	0	0.044	0.011	49.302	0.114	0.114	0.000	0.000	0.000	0.000
370	B	375	LEU	0	-0.017	0.003	45.597	0.126	0.126	0.000	0.000	0.000	0.000
371	B	376	ARG	1	0.889	0.930	46.327	6.784	6.784	0.000	0.000	0.000	0.000
372	B	377	SER	0	-0.058	-0.027	50.016	0.131	0.131	0.000	0.000	0.000	0.000
373	B	378	ARG	1	0.917	0.957	52.582	6.156	6.156	0.000	0.000	0.000	0.000
374	B	379	GLY	0	0.003	0.007	53.195	0.045	0.045	0.000	0.000	0.000	0.000
375	B	380	ILE	0	-0.014	0.011	47.204	-0.055	-0.055	0.000	0.000	0.000	0.000
376	B	381	ASN	0	0.016	0.016	44.709	-0.154	-0.154	0.000	0.000	0.000	0.000
377	B	382	GLN	0	0.039	-0.004	41.527	0.120	0.120	0.000	0.000	0.000	0.000
378	B	383	GLN	0	0.021	0.014	38.478	-0.035	-0.035	0.000	0.000	0.000	0.000
379	B	384	ASP	-1	-0.810	-0.901	41.307	-7.244	-7.244	0.000	0.000	0.000	0.000
380	B	385	ALA	0	-0.012	-0.019	43.534	-0.020	-0.020	0.000	0.000	0.000	0.000
381	B	386	GLN	0	-0.004	-0.014	38.268	-0.075	-0.075	0.000	0.000	0.000	0.000
382	B	387	GLN	0	-0.036	-0.027	38.655	-0.019	-0.019	0.000	0.000	0.000	0.000
383	B	388	MET	0	-0.029	-0.014	40.138	0.011	0.011	0.000	0.000	0.000	0.000
384	B	389	ILE	0	0.000	0.005	39.908	0.003	0.003	0.000	0.000	0.000	0.000
385	B	390	ILE	0	-0.001	-0.004	35.011	-0.083	-0.083	0.000	0.000	0.000	0.000
386	B	391	TYR	0	-0.004	-0.021	37.840	-0.100	-0.100	0.000	0.000	0.000	0.000
387	B	392	ALA	0	-0.015	-0.007	39.764	0.024	0.024	0.000	0.000	0.000	0.000
388	B	393	PHE	0	-0.038	-0.020	33.973	0.035	0.035	0.000	0.000	0.000	0.000
389	B	394	ALA	0	0.015	-0.003	36.050	-0.100	-0.100	0.000	0.000	0.000	0.000
390	B	395	ALA	0	0.039	0.033	37.461	-0.039	-0.039	0.000	0.000	0.000	0.000
391	B	396	GLU	-1	-0.942	-0.983	39.824	-7.784	-7.784	0.000	0.000	0.000	0.000
392	B	397	LEU	0	-0.043	-0.024	33.840	-0.020	-0.020	0.000	0.000	0.000	0.000
393	B	398	THR	0	0.026	0.002	37.052	-0.099	-0.099	0.000	0.000	0.000	0.000
394	B	399	GLU	-1	-0.863	-0.930	38.932	-7.164	-7.164	0.000	0.000	0.000	0.000
395	B	400	ALA	0	-0.037	-0.005	38.924	0.150	0.150	0.000	0.000	0.000	0.000
396	B	401	LEU	0	-0.063	-0.026	36.239	-0.022	-0.022	0.000	0.000	0.000	0.000
397	B	402	ARG	1	0.957	0.965	40.380	7.354	7.354	0.000	0.000	0.000	0.000
398	B	403	ASP	-1	-0.853	-0.903	41.725	-7.217	-7.217	0.000	0.000	0.000	0.000
399	B	404	GLU	-1	-0.755	-0.879	42.166	-7.311	-7.311	0.000	0.000	0.000	0.000
400	B	405	GLY	0	0.046	0.028	42.964	-0.071	-0.071	0.000	0.000	0.000	0.000
401	B	406	LEU	0	-0.021	-0.014	36.101	-0.200	-0.200	0.000	0.000	0.000	0.000
402	B	407	LYS	1	0.794	0.892	38.148	6.989	6.989	0.000	0.000	0.000	0.000
403	B	408	GLN	0	-0.029	-0.031	38.973	-0.278	-0.278	0.000	0.000	0.000	0.000
404	B	409	GLN	0	-0.047	-0.028	36.341	-0.298	-0.298	0.000	0.000	0.000	0.000
405	B	410	VAL	0	-0.022	-0.008	33.630	-0.309	-0.309	0.000	0.000	0.000	0.000
406	B	411	LEU	0	0.001	-0.002	34.844	-0.249	-0.249	0.000	0.000	0.000	0.000
407	B	412	ALA	0	0.032	0.032	36.703	-0.061	-0.061	0.000	0.000	0.000	0.000
408	B	413	ARG	1	0.782	0.887	25.896	11.234	11.234	0.000	0.000	0.000	0.000
409	B	414	ILE	0	-0.018	-0.020	31.591	-0.322	-0.322	0.000	0.000	0.000	0.000
410	B	415	GLY	0	0.052	0.026	33.425	-0.132	-0.132	0.000	0.000	0.000	0.000
411	B	416	GLN	0	-0.008	-0.012	31.185	-0.347	-0.347	0.000	0.000	0.000	0.000
412	B	417	ARG	1	0.723	0.847	24.248	11.829	11.829	0.000	0.000	0.000	0.000
413	B	418	LEU	0	-0.014	0.014	31.157	-0.070	-0.070	0.000	0.000	0.000	0.000
414	B	419	PRO	0	-0.043	-0.038	34.441	-0.057	-0.057	0.000	0.000	0.000	0.000
415	B	420	GLY	0	-0.025	-0.007	36.048	0.244	0.244	0.000	0.000	0.000	0.000
416	B	421	GLY	-1	-0.897	-0.913	35.119	-8.512	-8.512	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:6:ASN)