FMO DATABASE

FMODB ID: YQ842

Calculation Name: 7JVA-AHL-EM179

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 7JVA

Chain ID: AHL

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2020-11-02

Reference: K. Watanabe, K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	416
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7206492.285357
FMO2-HF: Nuclear repulsion	7041580.789267
FMO2-HF: Total energy	-164911.49609
FMO2-MP2: Total energy	-165390.281624

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-225 : frag 226-416)

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.
-577.4916	-545.3873	186.2440	-85.5821	-132.7662	0.0783

Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLU )

Summations of interaction energy for fragment #1(H:1:GLU )

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.
-65.46	-63.657	13.21	-7.512	-7.502	0.083

Interaction energy analysis for fragmet #1(H:1:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.908 / q_NPA : -0.959

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	H	3	GLN	0	-0.036	-0.020	1.745	-31.302	-31.856	13.184	-6.293	-6.337	0.073
4	H	4	LEU	0	-0.021	-0.021	4.305	-8.653	-8.456	0.003	-0.110	-0.091	0.001
5	H	5	VAL	0	0.049	0.026	7.207	-0.553	-0.553	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.794	-0.902	9.730	22.885	22.885	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.031	-0.017	13.468	-0.573	-0.573	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.024	0.003	16.436	-0.371	-0.371	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.003	0.009	19.673	-0.628	-0.628	0.000	0.000	0.000	0.000
10	H	10	GLY	0	-0.010	-0.006	21.377	-0.139	-0.139	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.029	-0.016	24.071	-0.124	-0.124	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.004	-0.002	27.702	0.052	0.052	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.033	0.026	29.745	0.084	0.084	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.037	0.001	33.163	0.130	0.130	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.037	-0.017	34.881	-0.208	-0.208	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.015	-0.003	32.963	-0.073	-0.073	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.062	-0.042	29.599	0.079	0.079	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.025	0.022	24.148	-0.121	-0.121	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.856	0.920	21.968	-13.115	-13.115	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.031	0.033	19.151	0.396	0.396	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.026	-0.025	16.919	0.006	0.006	0.000	0.000	0.000	0.000
22	H	96	CYS	0	-0.062	-0.026	12.230	0.136	0.136	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.028	0.037	10.966	-0.775	-0.775	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.018	0.001	8.084	2.091	2.091	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.005	0.000	3.201	-9.771	-8.268	0.022	-0.919	-0.606	0.008
26	H	26	GLY	0	0.054	0.024	3.844	5.036	5.474	0.003	-0.154	-0.287	0.001
27	H	27	PHE	0	-0.029	-0.019	4.631	-7.613	-7.513	-0.001	-0.023	-0.076	0.000
28	H	28	THR	0	0.041	0.034	7.968	-0.808	-0.808	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.058	0.001	11.492	-0.645	-0.645	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.048	-0.023	13.922	-1.154	-1.154	0.000	0.000	0.000	0.000
31	H	31	SER	0	0.007	0.000	13.008	-0.742	-0.742	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.008	0.010	10.018	0.098	0.098	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.021	0.010	15.203	-0.703	-0.703	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.054	-0.013	12.470	1.606	1.606	0.000	0.000	0.000	0.000
35	H	35	ASN	0	0.017	0.007	16.702	-2.381	-2.381	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.011	0.008	16.650	1.256	1.256	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.020	-0.013	18.635	-0.977	-0.977	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.779	0.885	19.630	-11.318	-11.318	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.056	0.034	20.741	0.584	0.584	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.032	0.021	23.153	0.090	0.090	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.001	-0.018	25.823	0.117	0.117	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.005	0.002	26.370	-0.440	-0.440	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.901	0.963	26.826	-10.688	-10.688	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.102	0.043	25.348	0.465	0.465	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.050	-0.014	20.068	0.102	0.102	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.823	-0.892	23.697	11.133	11.133	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.005	-0.002	21.890	0.284	0.284	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.003	-0.001	23.122	-0.628	-0.628	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.002	-0.007	22.795	-0.615	-0.615	0.000	0.000	0.000	0.000
50	H	50	ASN	0	-0.042	-0.026	21.454	0.515	0.515	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.013	0.000	19.472	-0.772	-0.772	0.000	0.000	0.000	0.000
52	H	52	LYS	1	0.868	0.934	20.112	-11.503	-11.503	0.000	0.000	0.000	0.000
53	H	53	GLN	0	0.008	0.007	17.663	-0.396	-0.396	0.000	0.000	0.000	0.000
54	H	54	ASP	-1	-0.797	-0.885	19.610	13.704	13.704	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.039	-0.015	22.172	-0.225	-0.225	0.000	0.000	0.000	0.000
56	H	56	SER	0	-0.109	-0.078	23.191	-0.524	-0.524	0.000	0.000	0.000	0.000
57	H	57	GLU	-1	-0.808	-0.872	25.694	11.185	11.185	0.000	0.000	0.000	0.000
58	H	58	LYS	1	0.848	0.911	24.971	-11.917	-11.917	0.000	0.000	0.000	0.000
59	H	59	TYR	0	-0.050	-0.042	25.721	-0.751	-0.751	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.025	0.000	26.013	0.640	0.640	0.000	0.000	0.000	0.000
61	H	61	VAL	0	0.042	0.031	27.700	-0.446	-0.446	0.000	0.000	0.000	0.000
62	H	62	ASP	-1	-0.819	-0.926	29.449	9.652	9.652	0.000	0.000	0.000	0.000
63	H	63	SER	0	0.013	0.007	31.392	-0.251	-0.251	0.000	0.000	0.000	0.000
64	H	64	VAL	0	-0.002	0.008	27.696	-0.104	-0.104	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.835	0.927	31.107	-9.881	-9.881	0.000	0.000	0.000	0.000
66	H	66	GLY	0	-0.012	-0.003	32.932	-0.254	-0.254	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.785	0.882	31.103	-10.275	-10.275	0.000	0.000	0.000	0.000
68	H	68	PHE	0	0.017	-0.004	24.968	0.207	0.207	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.051	-0.028	26.636	-0.395	-0.395	0.000	0.000	0.000	0.000
70	H	70	ILE	0	0.030	0.035	20.255	0.355	0.355	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.017	-0.022	21.962	-0.842	-0.842	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.849	0.913	15.811	-18.060	-18.060	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.813	-0.880	18.069	14.763	14.763	0.000	0.000	0.000	0.000
74	H	74	ASN	0	-0.006	-0.027	16.282	1.835	1.835	0.000	0.000	0.000	0.000
75	H	75	ALA	0	0.003	0.008	15.922	0.705	0.705	0.000	0.000	0.000	0.000
76	H	76	LYS	1	0.834	0.901	15.824	-15.343	-15.343	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.007	0.014	10.212	-0.714	-0.714	0.000	0.000	0.000	0.000
78	H	78	SER	0	0.053	0.034	12.031	2.075	2.075	0.000	0.000	0.000	0.000
79	H	79	LEU	0	-0.033	-0.016	14.648	-1.586	-1.586	0.000	0.000	0.000	0.000
80	H	80	PHE	0	-0.043	-0.032	16.475	0.310	0.310	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.020	0.008	19.699	-0.349	-0.349	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.001	0.016	22.138	0.291	0.291	0.000	0.000	0.000	0.000
83	H	83	MET	0	-0.021	0.011	24.506	-0.046	-0.046	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.062	0.009	27.365	0.213	0.213	0.000	0.000	0.000	0.000
85	H	85	SER	0	-0.006	-0.003	31.015	-0.047	-0.047	0.000	0.000	0.000	0.000
86	H	86	LEU	0	0.003	0.022	27.505	-0.117	-0.117	0.000	0.000	0.000	0.000
87	H	87	ARG	1	0.907	0.940	31.884	-9.404	-9.404	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.057	0.019	31.966	0.284	0.284	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.871	-0.930	31.800	9.998	9.998	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.784	-0.888	27.560	11.738	11.738	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.032	0.013	27.058	0.448	0.448	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.006	-0.014	23.829	-0.213	-0.213	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.003	0.018	18.950	0.115	0.115	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.009	-0.038	19.260	-0.266	-0.266	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.016	0.002	14.610	1.046	1.046	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.015	0.001	12.970	1.674	1.674	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.813	0.885	7.254	-32.202	-32.202	0.000	0.000	0.000	0.000
98	H	99	VAL	0	0.020	0.012	13.223	-0.232	-0.232	0.000	0.000	0.000	0.000
99	H	100	TRP	0	0.012	0.004	12.683	-0.523	-0.523	0.000	0.000	0.000	0.000
100	H	101	TRP	0	-0.007	-0.017	15.432	-0.856	-0.856	0.000	0.000	0.000	0.000
101	H	102	LEU	0	-0.034	-0.002	19.270	0.171	0.171	0.000	0.000	0.000	0.000
102	H	103	ARG	1	0.779	0.877	22.128	-11.257	-11.257	0.000	0.000	0.000	0.000
103	H	104	GLY	0	0.014	0.023	19.444	-0.385	-0.385	0.000	0.000	0.000	0.000
104	H	105	SER	0	-0.028	-0.024	15.307	-0.245	-0.245	0.000	0.000	0.000	0.000
105	H	106	PHE	0	-0.016	-0.024	15.325	0.528	0.528	0.000	0.000	0.000	0.000
106	H	107	ASP	-1	-0.832	-0.887	11.112	26.465	26.465	0.000	0.000	0.000	0.000
107	H	108	TYR	0	-0.021	-0.005	4.461	-1.831	-1.712	-0.001	-0.013	-0.105	0.000
108	H	109	TRP	0	-0.003	-0.011	10.057	-2.560	-2.560	0.000	0.000	0.000	0.000
109	H	110	GLY	0	0.034	0.029	9.496	3.242	3.242	0.000	0.000	0.000	0.000
110	H	111	GLN	0	-0.044	-0.040	7.937	-0.468	-0.468	0.000	0.000	0.000	0.000
111	H	112	GLY	0	-0.005	0.007	12.295	-1.689	-1.689	0.000	0.000	0.000	0.000
112	H	113	THR	0	-0.054	-0.021	15.522	-0.466	-0.466	0.000	0.000	0.000	0.000
113	H	114	LEU	0	0.016	0.007	17.558	-0.661	-0.661	0.000	0.000	0.000	0.000
114	H	115	VAL	0	0.017	0.006	21.020	-0.122	-0.122	0.000	0.000	0.000	0.000
115	H	116	THR	0	-0.002	-0.009	24.050	-0.279	-0.279	0.000	0.000	0.000	0.000
116	H	117	VAL	0	-0.023	-0.004	27.552	-0.251	-0.251	0.000	0.000	0.000	0.000
117	L	1	ASN	0	0.009	-0.005	35.627	-0.180	-0.180	0.000	0.000	0.000	0.000
118	L	2	PHE	0	-0.042	0.009	30.430	-0.151	-0.151	0.000	0.000	0.000	0.000
119	L	3	MET	0	0.008	0.000	32.504	0.320	0.320	0.000	0.000	0.000	0.000
120	L	4	LEU	0	0.035	0.014	27.814	-0.216	-0.216	0.000	0.000	0.000	0.000
121	L	5	THR	0	-0.004	-0.005	31.775	0.062	0.062	0.000	0.000	0.000	0.000
122	L	6	GLN	0	0.010	-0.024	26.912	0.291	0.291	0.000	0.000	0.000	0.000
123	L	7	PRO	0	-0.011	0.019	31.639	-0.226	-0.226	0.000	0.000	0.000	0.000
124	L	8	HIS	0	0.076	0.038	31.986	0.296	0.296	0.000	0.000	0.000	0.000
125	L	9	SER	0	0.002	-0.005	31.782	0.352	0.352	0.000	0.000	0.000	0.000
126	L	10	VAL	0	-0.025	-0.009	30.967	-0.287	-0.287	0.000	0.000	0.000	0.000
127	L	11	SER	0	0.005	0.001	31.546	0.228	0.228	0.000	0.000	0.000	0.000
128	L	12	GLU	-1	-0.740	-0.827	32.480	8.195	8.195	0.000	0.000	0.000	0.000
129	L	13	SER	0	-0.014	-0.006	32.519	0.225	0.225	0.000	0.000	0.000	0.000
130	L	14	PRO	0	0.038	0.008	30.439	0.105	0.105	0.000	0.000	0.000	0.000
131	L	15	GLY	0	-0.053	-0.023	30.417	-0.322	-0.322	0.000	0.000	0.000	0.000
132	L	16	LYS	1	0.806	0.908	31.909	-8.432	-8.432	0.000	0.000	0.000	0.000
133	L	17	THR	0	-0.005	-0.008	31.073	0.282	0.282	0.000	0.000	0.000	0.000
134	L	18	VAL	0	-0.017	-0.001	29.102	-0.255	-0.255	0.000	0.000	0.000	0.000
135	L	19	THR	0	0.017	0.008	30.072	0.175	0.175	0.000	0.000	0.000	0.000
136	L	20	ILE	0	-0.006	0.002	26.582	-0.180	-0.180	0.000	0.000	0.000	0.000
137	L	21	SER	0	0.014	0.006	29.510	0.120	0.120	0.000	0.000	0.000	0.000
138	L	91	CYS	0	-0.050	-0.011	22.808	0.482	0.482	0.000	0.000	0.000	0.000
139	L	23	THR	0	0.033	0.018	31.139	-0.060	-0.060	0.000	0.000	0.000	0.000
140	L	24	GLY	0	0.007	0.007	33.789	0.185	0.185	0.000	0.000	0.000	0.000
141	L	25	SER	0	-0.009	-0.002	34.697	-0.390	-0.390	0.000	0.000	0.000	0.000
142	L	26	SER	0	-0.029	-0.047	36.615	0.127	0.127	0.000	0.000	0.000	0.000
143	L	27	GLY	0	0.028	0.009	36.381	0.019	0.019	0.000	0.000	0.000	0.000
144	L	28	SER	0	-0.021	-0.007	35.891	-0.120	-0.120	0.000	0.000	0.000	0.000
145	L	29	ILE	0	0.020	0.007	30.056	0.207	0.207	0.000	0.000	0.000	0.000
146	L	30	ALA	0	0.010	0.006	30.819	0.316	0.316	0.000	0.000	0.000	0.000
147	L	31	SER	0	-0.024	-0.011	32.454	-0.067	-0.067	0.000	0.000	0.000	0.000
148	L	32	ASN	0	-0.002	-0.013	27.539	0.230	0.230	0.000	0.000	0.000	0.000
149	L	33	TYR	0	0.018	0.018	23.880	-0.142	-0.142	0.000	0.000	0.000	0.000
150	L	34	VAL	0	-0.027	-0.004	25.230	0.022	0.022	0.000	0.000	0.000	0.000
151	L	35	GLN	0	-0.009	-0.002	19.473	0.092	0.092	0.000	0.000	0.000	0.000
152	L	36	TRP	0	0.014	-0.006	20.574	-0.609	-0.609	0.000	0.000	0.000	0.000
153	L	37	TYR	0	-0.003	-0.009	16.187	0.957	0.957	0.000	0.000	0.000	0.000
154	L	38	GLN	0	0.023	0.014	17.795	-0.107	-0.107	0.000	0.000	0.000	0.000
155	L	39	GLN	0	0.003	-0.011	17.411	0.496	0.496	0.000	0.000	0.000	0.000
156	L	40	ARG	1	0.869	0.926	16.693	-18.085	-18.085	0.000	0.000	0.000	0.000
157	L	41	PRO	0	0.033	-0.001	18.843	0.651	0.651	0.000	0.000	0.000	0.000
158	L	42	GLY	0	-0.007	0.003	19.172	0.147	0.147	0.000	0.000	0.000	0.000
159	L	43	SER	0	-0.070	-0.025	14.246	1.227	1.227	0.000	0.000	0.000	0.000
160	L	44	ALA	0	0.088	0.042	12.762	-1.126	-1.126	0.000	0.000	0.000	0.000
161	L	45	PRO	0	-0.039	-0.010	14.873	-0.144	-0.144	0.000	0.000	0.000	0.000
162	L	46	THR	0	-0.006	-0.001	11.874	1.406	1.406	0.000	0.000	0.000	0.000
163	L	47	THR	0	-0.001	-0.014	13.637	-1.410	-1.410	0.000	0.000	0.000	0.000
164	L	48	VAL	0	-0.010	0.006	14.834	0.558	0.558	0.000	0.000	0.000	0.000
165	L	49	ILE	0	-0.004	-0.013	17.585	-0.232	-0.232	0.000	0.000	0.000	0.000
166	L	50	TYR	0	-0.026	-0.027	16.820	0.479	0.479	0.000	0.000	0.000	0.000
167	L	51	GLU	-1	-0.811	-0.892	19.785	14.242	14.242	0.000	0.000	0.000	0.000
168	L	52	ASP	-1	-0.770	-0.875	22.442	10.835	10.835	0.000	0.000	0.000	0.000
169	L	53	ASN	0	-0.060	-0.033	24.290	0.191	0.191	0.000	0.000	0.000	0.000
170	L	54	GLN	0	0.000	0.030	19.941	-0.024	-0.024	0.000	0.000	0.000	0.000
171	L	55	ARG	1	0.895	0.930	17.806	-13.143	-13.143	0.000	0.000	0.000	0.000
172	L	56	PRO	0	-0.005	0.014	12.404	-0.110	-0.110	0.000	0.000	0.000	0.000
173	L	57	SER	0	0.008	-0.013	11.124	-0.756	-0.756	0.000	0.000	0.000	0.000
174	L	58	GLY	0	0.014	0.010	11.525	1.550	1.550	0.000	0.000	0.000	0.000
175	L	59	VAL	0	-0.034	-0.002	12.933	-0.531	-0.531	0.000	0.000	0.000	0.000
176	L	60	PRO	0	-0.048	-0.018	16.028	-0.540	-0.540	0.000	0.000	0.000	0.000
177	L	61	ASP	-1	-0.894	-0.969	19.207	12.414	12.414	0.000	0.000	0.000	0.000
178	L	62	ARG	1	0.824	0.886	20.776	-13.720	-13.720	0.000	0.000	0.000	0.000
179	L	63	PHE	0	0.016	0.018	20.420	-0.399	-0.399	0.000	0.000	0.000	0.000
180	L	64	SER	0	-0.003	0.003	22.851	0.144	0.144	0.000	0.000	0.000	0.000
181	L	65	GLY	0	0.067	0.017	25.126	0.024	0.024	0.000	0.000	0.000	0.000
182	L	66	SER	0	-0.048	-0.009	26.860	-0.213	-0.213	0.000	0.000	0.000	0.000
183	L	67	ILE	0	0.028	-0.003	28.071	0.077	0.077	0.000	0.000	0.000	0.000
184	L	68	ASP	-1	-0.774	-0.824	31.447	8.016	8.016	0.000	0.000	0.000	0.000
185	L	69	SER	0	-0.029	-0.040	35.225	0.005	0.005	0.000	0.000	0.000	0.000
186	L	70	SER	0	-0.106	-0.066	36.758	-0.189	-0.189	0.000	0.000	0.000	0.000
187	L	71	SER	0	-0.001	-0.023	37.868	-0.208	-0.208	0.000	0.000	0.000	0.000
188	L	72	ASN	0	-0.060	-0.021	36.347	0.218	0.218	0.000	0.000	0.000	0.000
189	L	73	SER	0	-0.008	-0.010	33.897	0.173	0.173	0.000	0.000	0.000	0.000
190	L	74	ALA	0	0.046	0.024	28.910	0.021	0.021	0.000	0.000	0.000	0.000
191	L	75	SER	0	-0.042	-0.030	29.520	-0.152	-0.152	0.000	0.000	0.000	0.000
192	L	76	LEU	0	0.018	0.028	23.320	0.208	0.208	0.000	0.000	0.000	0.000
193	L	77	THR	0	-0.035	-0.032	26.932	-0.435	-0.435	0.000	0.000	0.000	0.000
194	L	78	ILE	0	0.012	0.016	24.558	0.433	0.433	0.000	0.000	0.000	0.000
195	L	79	SER	0	-0.005	-0.005	26.910	-0.463	-0.463	0.000	0.000	0.000	0.000
196	L	80	GLY	0	0.027	0.004	27.273	0.337	0.337	0.000	0.000	0.000	0.000
197	L	81	LEU	0	-0.037	-0.006	27.059	0.375	0.375	0.000	0.000	0.000	0.000
198	L	82	LYS	1	0.994	0.992	22.398	-13.187	-13.187	0.000	0.000	0.000	0.000
199	L	83	THR	0	0.045	0.001	25.665	0.121	0.121	0.000	0.000	0.000	0.000
200	L	84	GLU	-1	-0.880	-0.914	18.930	15.867	15.867	0.000	0.000	0.000	0.000
201	L	85	ASP	-1	-0.793	-0.855	21.479	13.846	13.846	0.000	0.000	0.000	0.000
202	L	86	GLU	-1	-0.768	-0.882	23.192	11.185	11.185	0.000	0.000	0.000	0.000
203	L	87	ALA	0	-0.040	-0.026	21.138	0.632	0.632	0.000	0.000	0.000	0.000
204	L	88	ASP	-1	-0.876	-0.933	22.787	12.126	12.126	0.000	0.000	0.000	0.000
205	L	89	TYR	0	-0.045	-0.034	21.734	1.004	1.004	0.000	0.000	0.000	0.000
206	L	90	TYR	0	0.018	0.030	21.604	-0.834	-0.834	0.000	0.000	0.000	0.000
207	L	92	GLN	0	0.032	0.012	21.010	0.633	0.633	0.000	0.000	0.000	0.000
208	L	93	SER	0	0.025	0.026	24.332	0.041	0.041	0.000	0.000	0.000	0.000
209	L	94	TYR	0	0.008	-0.014	25.130	0.246	0.246	0.000	0.000	0.000	0.000
210	L	95	ASP	-1	-0.839	-0.911	26.964	9.242	9.242	0.000	0.000	0.000	0.000
211	L	96	SER	0	-0.011	-0.007	30.401	0.143	0.143	0.000	0.000	0.000	0.000
212	L	97	SER	0	-0.097	-0.054	32.401	-0.167	-0.167	0.000	0.000	0.000	0.000
213	L	98	ASN	0	-0.064	-0.052	31.191	-0.437	-0.437	0.000	0.000	0.000	0.000
214	L	99	HIS	0	0.043	0.036	26.851	0.530	0.530	0.000	0.000	0.000	0.000
215	L	100	VAL	0	0.004	0.020	22.427	0.002	0.002	0.000	0.000	0.000	0.000
216	L	101	VAL	0	-0.020	0.002	25.746	-0.093	-0.093	0.000	0.000	0.000	0.000
217	L	102	PHE	0	0.017	-0.004	20.129	0.310	0.310	0.000	0.000	0.000	0.000
218	L	103	GLY	0	0.029	0.009	25.888	-0.470	-0.470	0.000	0.000	0.000	0.000
219	L	104	GLY	0	-0.046	-0.034	27.339	0.314	0.314	0.000	0.000	0.000	0.000
220	L	105	GLY	0	0.011	0.004	26.757	0.152	0.152	0.000	0.000	0.000	0.000
221	L	106	THR	0	-0.079	-0.047	27.010	-0.442	-0.442	0.000	0.000	0.000	0.000
222	L	107	LYS	1	0.850	0.937	26.039	-11.443	-11.443	0.000	0.000	0.000	0.000
223	L	108	LEU	0	-0.027	-0.011	25.749	-0.456	-0.456	0.000	0.000	0.000	0.000
224	L	109	THR	0	-0.010	-0.005	27.489	0.268	0.268	0.000	0.000	0.000	0.000
225	L	110	VAL	0	-0.107	-0.084	26.887	-0.369	-0.369	0.000	0.000	0.000	0.000
226	A	333	THR	0	0.011	-0.009	29.343	0.006	0.006	0.000	0.000	0.000	0.000
227	A	334	ASN	0	-0.011	-0.003	32.458	-0.103	-0.103	0.000	0.000	0.000	0.000
228	A	335	LEU	0	0.038	0.025	29.295	0.122	0.122	0.000	0.000	0.000	0.000
229	A	361	CYS	0	-0.062	-0.003	32.121	-0.384	-0.384	0.000	0.000	0.000	0.000
230	A	337	PRO	0	0.029	0.020	33.731	0.146	0.146	0.000	0.000	0.000	0.000
231	A	338	PHE	0	0.032	-0.002	30.084	-0.212	-0.212	0.000	0.000	0.000	0.000
232	A	339	GLY	0	0.028	0.013	34.626	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	340	GLU	-1	-0.849	-0.911	36.096	7.307	7.307	0.000	0.000	0.000	0.000
234	A	341	VAL	0	0.005	-0.003	36.923	-0.135	-0.135	0.000	0.000	0.000	0.000
235	A	342	PHE	0	-0.004	-0.015	33.330	-0.088	-0.088	0.000	0.000	0.000	0.000
236	A	343	ASN	0	-0.037	-0.011	36.762	-0.086	-0.086	0.000	0.000	0.000	0.000
237	A	344	ALA	0	0.018	0.033	40.044	-0.198	-0.198	0.000	0.000	0.000	0.000
238	A	345	THR	0	0.019	-0.004	43.123	0.009	0.009	0.000	0.000	0.000	0.000
239	A	346	ARG	1	0.949	0.979	46.192	-6.211	-6.211	0.000	0.000	0.000	0.000
240	A	347	PHE	0	0.046	0.028	39.856	0.035	0.035	0.000	0.000	0.000	0.000
241	A	348	ALA	0	-0.029	-0.005	45.883	-0.171	-0.171	0.000	0.000	0.000	0.000
242	A	349	SER	0	0.023	-0.005	47.161	0.121	0.121	0.000	0.000	0.000	0.000
243	A	350	VAL	0	0.029	0.024	45.312	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	351	TYR	0	0.001	0.000	47.736	0.048	0.048	0.000	0.000	0.000	0.000
245	A	352	ALA	0	-0.067	-0.034	50.123	-0.061	-0.061	0.000	0.000	0.000	0.000
246	A	353	TRP	0	-0.019	0.015	43.090	0.074	0.074	0.000	0.000	0.000	0.000
247	A	354	ASN	0	0.035	0.020	44.832	-0.192	-0.192	0.000	0.000	0.000	0.000
248	A	355	ARG	1	0.808	0.871	40.893	-7.224	-7.224	0.000	0.000	0.000	0.000
249	A	356	LYS	1	0.808	0.900	40.708	-7.546	-7.546	0.000	0.000	0.000	0.000
250	A	357	ARG	1	0.876	0.934	39.522	-7.252	-7.252	0.000	0.000	0.000	0.000
251	A	358	ILE	0	-0.007	0.003	34.023	-0.088	-0.088	0.000	0.000	0.000	0.000
252	A	359	SER	0	-0.002	-0.018	35.881	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	360	ASN	0	-0.009	-0.009	35.702	-0.083	-0.083	0.000	0.000	0.000	0.000
254	A	362	VAL	0	0.033	0.022	27.547	0.112	0.112	0.000	0.000	0.000	0.000
255	A	363	ALA	0	0.015	-0.017	28.621	-0.136	-0.136	0.000	0.000	0.000	0.000
256	A	364	ASP	-1	-0.838	-0.890	25.433	12.132	12.132	0.000	0.000	0.000	0.000
257	A	365	TYR	0	0.063	0.008	24.751	-0.404	-0.404	0.000	0.000	0.000	0.000
258	A	366	SER	0	-0.035	-0.030	22.763	0.086	0.086	0.000	0.000	0.000	0.000
259	A	367	VAL	0	0.013	-0.010	24.213	0.131	0.131	0.000	0.000	0.000	0.000
260	A	368	LEU	0	-0.079	-0.025	27.070	-0.304	-0.304	0.000	0.000	0.000	0.000
261	A	369	TYR	0	-0.011	-0.024	20.122	0.139	0.139	0.000	0.000	0.000	0.000
262	A	370	ASN	0	-0.009	-0.007	21.378	1.020	1.020	0.000	0.000	0.000	0.000
263	A	371	SER	0	0.043	0.021	24.409	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	372	ALA	0	0.093	0.043	27.878	0.036	0.036	0.000	0.000	0.000	0.000
265	A	373	SER	0	-0.031	-0.008	29.595	-0.127	-0.127	0.000	0.000	0.000	0.000
266	A	374	PHE	0	-0.032	-0.002	29.876	-0.372	-0.372	0.000	0.000	0.000	0.000
267	A	375	SER	0	0.052	0.017	31.886	0.244	0.244	0.000	0.000	0.000	0.000
268	A	376	THR	0	-0.028	-0.002	32.445	0.129	0.129	0.000	0.000	0.000	0.000
269	A	377	PHE	0	0.005	-0.010	25.794	-0.071	-0.071	0.000	0.000	0.000	0.000
270	A	378	LYS	1	0.801	0.900	28.050	-10.317	-10.317	0.000	0.000	0.000	0.000
271	A	432	CYS	0	-0.089	-0.022	26.323	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	380	TYR	0	0.072	0.028	27.859	0.228	0.228	0.000	0.000	0.000	0.000
273	A	381	GLY	0	0.060	0.037	28.451	-0.101	-0.101	0.000	0.000	0.000	0.000
274	A	382	VAL	0	-0.035	-0.023	23.994	0.294	0.294	0.000	0.000	0.000	0.000
275	A	383	SER	0	0.001	-0.017	20.339	0.076	0.076	0.000	0.000	0.000	0.000
276	A	384	PRO	0	0.045	-0.005	21.745	-0.060	-0.060	0.000	0.000	0.000	0.000
277	A	385	THR	0	-0.085	-0.041	16.660	0.198	0.198	0.000	0.000	0.000	0.000
278	A	386	LYS	1	0.920	0.963	14.757	-16.030	-16.030	0.000	0.000	0.000	0.000
279	A	387	LEU	0	0.009	0.009	20.205	-0.312	-0.312	0.000	0.000	0.000	0.000
280	A	388	ASN	0	-0.002	0.011	20.068	-0.595	-0.595	0.000	0.000	0.000	0.000
281	A	389	ASP	-1	-0.924	-0.969	18.140	14.342	14.342	0.000	0.000	0.000	0.000
282	A	390	LEU	0	-0.002	0.018	21.515	-0.227	-0.227	0.000	0.000	0.000	0.000
283	A	525	CYS	0	-0.033	-0.007	24.169	-0.045	-0.045	0.000	0.000	0.000	0.000
284	A	392	PHE	0	0.048	0.015	26.558	-0.080	-0.080	0.000	0.000	0.000	0.000
285	A	393	THR	0	0.008	0.008	30.964	-0.054	-0.054	0.000	0.000	0.000	0.000
286	A	394	ASN	0	-0.059	-0.036	34.715	-0.257	-0.257	0.000	0.000	0.000	0.000
287	A	395	VAL	0	0.028	0.028	31.486	0.177	0.177	0.000	0.000	0.000	0.000
288	A	396	TYR	0	-0.082	-0.067	34.699	-0.319	-0.319	0.000	0.000	0.000	0.000
289	A	397	ALA	0	0.020	0.009	36.632	0.192	0.192	0.000	0.000	0.000	0.000
290	A	398	ASP	-1	-0.700	-0.799	37.912	7.288	7.288	0.000	0.000	0.000	0.000
291	A	399	SER	0	-0.026	-0.014	39.320	0.135	0.135	0.000	0.000	0.000	0.000
292	A	400	PHE	0	-0.009	-0.015	40.885	-0.247	-0.247	0.000	0.000	0.000	0.000
293	A	401	VAL	0	-0.001	0.013	42.800	0.178	0.178	0.000	0.000	0.000	0.000
294	A	402	ILE	0	-0.005	0.005	41.646	-0.157	-0.157	0.000	0.000	0.000	0.000
295	A	403	ARG	1	0.794	0.883	44.947	-6.623	-6.623	0.000	0.000	0.000	0.000
296	A	404	GLY	0	0.056	0.020	41.761	0.105	0.105	0.000	0.000	0.000	0.000
297	A	405	ASP	-1	-0.852	-0.907	41.256	7.238	7.238	0.000	0.000	0.000	0.000
298	A	406	GLU	-1	-0.802	-0.885	42.948	6.696	6.696	0.000	0.000	0.000	0.000
299	A	407	VAL	0	-0.006	0.006	37.378	0.037	0.037	0.000	0.000	0.000	0.000
300	A	408	ARG	1	0.865	0.925	37.919	-7.533	-7.533	0.000	0.000	0.000	0.000
301	A	409	GLN	0	0.032	0.006	38.972	-0.066	-0.066	0.000	0.000	0.000	0.000
302	A	410	ILE	0	-0.052	-0.015	37.863	-0.100	-0.100	0.000	0.000	0.000	0.000
303	A	411	ALA	0	0.030	-0.001	35.926	0.277	0.277	0.000	0.000	0.000	0.000
304	A	412	PRO	0	0.016	0.024	34.100	-0.244	-0.244	0.000	0.000	0.000	0.000
305	A	413	GLY	0	0.025	0.013	37.382	0.111	0.111	0.000	0.000	0.000	0.000
306	A	414	GLN	0	-0.056	-0.005	38.685	-0.324	-0.324	0.000	0.000	0.000	0.000
307	A	415	THR	0	-0.024	-0.019	41.312	-0.198	-0.198	0.000	0.000	0.000	0.000
308	A	416	GLY	0	0.017	0.008	44.843	0.081	0.081	0.000	0.000	0.000	0.000
309	A	417	LYS	1	0.866	0.925	47.437	-5.867	-5.867	0.000	0.000	0.000	0.000
310	A	418	ILE	0	-0.013	0.003	44.834	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	419	ALA	0	0.062	0.041	43.602	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	420	ASP	-1	-0.761	-0.876	45.066	6.642	6.642	0.000	0.000	0.000	0.000
313	A	421	TYR	0	-0.058	-0.035	48.307	-0.147	-0.147	0.000	0.000	0.000	0.000
314	A	422	ASN	0	-0.047	-0.025	47.780	-0.152	-0.152	0.000	0.000	0.000	0.000
315	A	423	TYR	0	0.014	-0.041	39.746	0.039	0.039	0.000	0.000	0.000	0.000
316	A	424	LYS	1	0.871	0.953	43.601	-6.865	-6.865	0.000	0.000	0.000	0.000
317	A	425	LEU	0	-0.006	0.005	36.749	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	426	PRO	0	-0.012	-0.005	37.980	-0.118	-0.118	0.000	0.000	0.000	0.000
319	A	427	ASP	-1	-0.847	-0.949	37.907	7.768	7.768	0.000	0.000	0.000	0.000
320	A	428	ASP	-1	-0.930	-0.957	34.937	8.248	8.248	0.000	0.000	0.000	0.000
321	A	429	PHE	0	-0.060	-0.029	33.242	0.142	0.142	0.000	0.000	0.000	0.000
322	A	430	THR	0	0.016	0.009	29.524	0.363	0.363	0.000	0.000	0.000	0.000
323	A	431	GLY	0	0.005	-0.005	30.426	-0.219	-0.219	0.000	0.000	0.000	0.000
324	A	433	VAL	0	0.012	0.009	30.908	-0.306	-0.306	0.000	0.000	0.000	0.000
325	A	434	ILE	0	-0.001	0.005	30.036	0.297	0.297	0.000	0.000	0.000	0.000
326	A	435	ALA	0	0.012	0.000	33.373	-0.322	-0.322	0.000	0.000	0.000	0.000
327	A	436	TRP	0	0.015	0.006	35.062	0.344	0.344	0.000	0.000	0.000	0.000
328	A	437	ASN	0	-0.014	-0.006	37.199	-0.335	-0.335	0.000	0.000	0.000	0.000
329	A	438	SER	0	0.023	-0.016	40.230	0.119	0.119	0.000	0.000	0.000	0.000
330	A	439	ASN	0	0.019	-0.003	42.875	-0.307	-0.307	0.000	0.000	0.000	0.000
331	A	440	ASN	0	-0.019	-0.005	42.679	-0.136	-0.136	0.000	0.000	0.000	0.000
332	A	441	LEU	0	-0.029	-0.001	42.418	-0.046	-0.046	0.000	0.000	0.000	0.000
333	A	442	ASP	-1	-0.744	-0.797	45.250	6.841	6.841	0.000	0.000	0.000	0.000
334	A	443	SER	0	-0.028	-0.018	48.294	-0.146	-0.146	0.000	0.000	0.000	0.000
335	A	444	LYS	1	0.908	0.958	50.759	-5.815	-5.815	0.000	0.000	0.000	0.000
336	A	445	VAL	0	0.046	0.015	54.225	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	446	GLY	0	0.002	0.012	56.559	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	447	GLY	0	0.010	0.012	55.921	-0.071	-0.071	0.000	0.000	0.000	0.000
339	A	448	ASN	0	-0.099	-0.087	51.043	-0.188	-0.188	0.000	0.000	0.000	0.000
340	A	449	TYR	0	0.019	0.008	53.771	0.110	0.110	0.000	0.000	0.000	0.000
341	A	450	ASN	0	-0.009	-0.012	53.969	-0.050	-0.050	0.000	0.000	0.000	0.000
342	A	451	TYR	0	-0.051	-0.028	47.704	0.010	0.010	0.000	0.000	0.000	0.000
343	A	452	LEU	0	-0.019	-0.011	52.168	-0.039	-0.039	0.000	0.000	0.000	0.000
344	A	453	TYR	0	0.022	0.000	50.547	0.125	0.125	0.000	0.000	0.000	0.000
345	A	454	ARG	1	0.812	0.878	52.079	-5.813	-5.813	0.000	0.000	0.000	0.000
346	A	455	LEU	0	0.012	0.019	53.061	0.118	0.118	0.000	0.000	0.000	0.000
347	A	456	PHE	0	0.008	-0.007	55.520	0.024	0.024	0.000	0.000	0.000	0.000
348	A	457	ARG	1	0.834	0.892	53.514	-5.791	-5.791	0.000	0.000	0.000	0.000
349	A	458	LYS	1	0.964	0.984	56.955	-4.992	-4.992	0.000	0.000	0.000	0.000
350	A	459	SER	0	0.015	0.014	54.870	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	460	ASN	0	0.005	-0.004	49.213	-0.119	-0.119	0.000	0.000	0.000	0.000
352	A	461	LEU	0	-0.069	-0.017	48.178	-0.099	-0.099	0.000	0.000	0.000	0.000
353	A	462	LYS	1	0.862	0.926	46.807	-6.223	-6.223	0.000	0.000	0.000	0.000
354	A	463	PRO	0	0.037	-0.006	42.204	0.000	0.000	0.000	0.000	0.000	0.000
355	A	464	PHE	0	-0.017	-0.013	37.740	-0.080	-0.080	0.000	0.000	0.000	0.000
356	A	465	GLU	-1	-0.833	-0.882	44.008	6.098	6.098	0.000	0.000	0.000	0.000
357	A	466	ARG	1	0.813	0.898	45.695	-6.474	-6.474	0.000	0.000	0.000	0.000
358	A	467	ASP	-1	-0.755	-0.835	49.747	5.528	5.528	0.000	0.000	0.000	0.000
359	A	468	ILE	0	0.022	0.012	52.632	0.032	0.032	0.000	0.000	0.000	0.000
360	A	469	SER	0	-0.046	-0.028	55.118	-0.105	-0.105	0.000	0.000	0.000	0.000
361	A	470	THR	0	0.005	-0.010	58.492	0.072	0.072	0.000	0.000	0.000	0.000
362	A	471	GLU	-1	-0.900	-0.932	60.986	4.731	4.731	0.000	0.000	0.000	0.000
363	A	472	ILE	0	-0.031	-0.019	62.467	0.090	0.090	0.000	0.000	0.000	0.000
364	A	473	TYR	0	-0.047	-0.021	60.059	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	474	GLN	0	-0.008	-0.031	63.176	-0.045	-0.045	0.000	0.000	0.000	0.000
366	A	475	ALA	0	-0.022	-0.014	63.581	0.054	0.054	0.000	0.000	0.000	0.000
367	A	476	GLY	0	0.011	0.012	64.530	0.010	0.010	0.000	0.000	0.000	0.000
368	A	477	SER	0	-0.017	-0.013	67.835	0.023	0.023	0.000	0.000	0.000	0.000
369	A	478	THR	0	-0.001	0.003	70.612	-0.047	-0.047	0.000	0.000	0.000	0.000
370	A	479	PRO	0	-0.001	-0.007	70.956	0.060	0.060	0.000	0.000	0.000	0.000
371	A	488	CYS	0	0.035	0.043	66.744	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	481	ASN	0	-0.060	-0.034	70.977	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	482	GLY	0	0.050	0.039	69.407	-0.040	-0.040	0.000	0.000	0.000	0.000
374	A	483	VAL	0	-0.041	-0.020	69.970	0.024	0.024	0.000	0.000	0.000	0.000
375	A	484	GLU	-1	-0.838	-0.922	65.551	4.916	4.916	0.000	0.000	0.000	0.000
376	A	485	GLY	0	0.003	-0.012	69.097	-0.089	-0.089	0.000	0.000	0.000	0.000
377	A	486	PHE	0	-0.018	-0.009	69.245	0.073	0.073	0.000	0.000	0.000	0.000
378	A	487	ASN	0	-0.033	-0.017	66.672	0.032	0.032	0.000	0.000	0.000	0.000
379	A	489	TYR	0	0.039	0.024	62.764	-0.030	-0.030	0.000	0.000	0.000	0.000
380	A	490	PHE	0	0.067	0.021	60.102	0.040	0.040	0.000	0.000	0.000	0.000
381	A	491	PRO	0	-0.065	-0.018	58.308	0.074	0.074	0.000	0.000	0.000	0.000
382	A	492	LEU	0	-0.029	-0.016	55.061	0.136	0.136	0.000	0.000	0.000	0.000
383	A	493	GLN	0	0.001	0.006	55.964	-0.171	-0.171	0.000	0.000	0.000	0.000
384	A	494	SER	0	0.014	0.002	55.060	0.113	0.113	0.000	0.000	0.000	0.000
385	A	495	TYR	0	-0.017	-0.033	48.100	-0.036	-0.036	0.000	0.000	0.000	0.000
386	A	496	GLY	0	0.018	0.013	53.230	-0.044	-0.044	0.000	0.000	0.000	0.000
387	A	497	PHE	0	-0.023	-0.013	47.872	0.045	0.045	0.000	0.000	0.000	0.000
388	A	498	GLN	0	0.032	0.001	51.882	-0.060	-0.060	0.000	0.000	0.000	0.000
389	A	499	PRO	0	0.021	0.020	49.666	0.091	0.091	0.000	0.000	0.000	0.000
390	A	500	THR	0	0.026	0.004	49.391	0.127	0.127	0.000	0.000	0.000	0.000
391	A	501	ASN	0	-0.046	-0.005	49.364	-0.101	-0.101	0.000	0.000	0.000	0.000
392	A	502	GLY	0	0.068	0.035	47.313	0.133	0.133	0.000	0.000	0.000	0.000
393	A	503	VAL	0	0.062	0.015	40.628	-0.066	-0.066	0.000	0.000	0.000	0.000
394	A	504	GLY	0	0.002	0.006	43.813	0.039	0.039	0.000	0.000	0.000	0.000
395	A	505	TYR	0	0.000	-0.023	44.736	-0.073	-0.073	0.000	0.000	0.000	0.000
396	A	506	GLN	0	-0.004	0.019	44.100	0.028	0.028	0.000	0.000	0.000	0.000
397	A	507	PRO	0	-0.008	0.003	45.298	0.055	0.055	0.000	0.000	0.000	0.000
398	A	508	TYR	0	0.023	0.011	38.030	0.102	0.102	0.000	0.000	0.000	0.000
399	A	509	ARG	1	0.765	0.868	40.390	-7.389	-7.389	0.000	0.000	0.000	0.000
400	A	510	VAL	0	-0.002	-0.008	37.811	0.265	0.265	0.000	0.000	0.000	0.000
401	A	511	VAL	0	-0.003	-0.014	35.664	-0.224	-0.224	0.000	0.000	0.000	0.000
402	A	512	VAL	0	-0.013	-0.003	35.379	0.263	0.263	0.000	0.000	0.000	0.000
403	A	513	LEU	0	-0.007	0.005	30.906	-0.189	-0.189	0.000	0.000	0.000	0.000
404	A	514	SER	0	0.053	0.020	33.016	0.192	0.192	0.000	0.000	0.000	0.000
405	A	515	PHE	0	-0.043	-0.021	28.249	-0.093	-0.093	0.000	0.000	0.000	0.000
406	A	516	GLU	-1	-0.800	-0.874	32.864	7.685	7.685	0.000	0.000	0.000	0.000
407	A	517	LEU	0	0.001	-0.010	29.594	0.117	0.117	0.000	0.000	0.000	0.000
408	A	518	LEU	0	-0.017	0.002	33.345	-0.111	-0.111	0.000	0.000	0.000	0.000
409	A	519	HIS	0	0.039	0.011	35.436	0.259	0.259	0.000	0.000	0.000	0.000
410	A	520	ALA	0	-0.033	-0.007	37.729	-0.069	-0.069	0.000	0.000	0.000	0.000
411	A	521	PRO	0	0.027	0.010	34.811	0.195	0.195	0.000	0.000	0.000	0.000
412	A	522	ALA	0	0.011	-0.006	31.034	-0.102	-0.102	0.000	0.000	0.000	0.000
413	A	523	THR	0	-0.046	-0.026	33.000	-0.038	-0.038	0.000	0.000	0.000	0.000
414	A	524	VAL	0	-0.020	-0.001	30.235	-0.046	-0.046	0.000	0.000	0.000	0.000
415	A	526	GLY	0	0.082	0.059	24.551	-0.215	-0.215	0.000	0.000	0.000	0.000
416	A	527	PRO	0	-0.087	-0.044	22.483	0.268	0.268	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLU )