FMO DATABASE

FMODB ID: KG293

Calculation Name: 5VM1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VM1

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8858297.904902
FMO2-HF: Nuclear repulsion	8678446.144793
FMO2-HF: Total energy	-179851.76011
FMO2-MP2: Total energy	-180379.643085

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-26.234	-15.039	5.122	-6.228	-10.087	-0.015

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.014

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	2	TYR	0	-0.019	-0.040	2.716	-0.588	2.791	1.023	-1.611	-2.790	-0.007
4	A	3	LEU	0	0.026	0.012	6.221	-0.054	-0.054	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.000	0.006	9.884	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.050	-0.032	12.942	0.055	0.055	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.831	-0.923	16.358	0.004	0.004	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.020	-0.002	19.471	0.030	0.030	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.096	0.035	22.590	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.064	-0.039	25.321	0.011	0.011	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.016	-0.007	28.373	0.009	0.009	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.036	0.012	26.007	0.010	0.010	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.028	0.003	20.390	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.876	0.931	18.037	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.007	0.004	15.561	0.003	0.003	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.033	-0.013	13.073	0.018	0.018	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.007	0.011	7.826	0.025	0.025	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.016	0.010	7.413	0.051	0.051	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.754	-0.886	4.838	-1.264	-1.264	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.831	-0.911	2.485	-16.974	-12.985	1.354	-2.107	-3.236	-0.028
21	A	20	ALA	0	-0.090	-0.046	4.465	0.379	0.502	-0.001	-0.012	-0.110	0.000
22	A	21	GLN	0	-0.018	0.004	7.762	0.624	0.624	0.000	0.000	0.000	0.000
23	A	22	ASN	0	0.006	0.023	9.349	0.278	0.278	0.000	0.000	0.000	0.000
24	A	23	PRO	0	-0.028	-0.020	10.013	0.018	0.018	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.012	0.006	7.931	0.061	0.061	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.047	-0.041	11.399	0.110	0.110	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.010	-0.016	14.027	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.027	0.003	16.687	0.016	0.016	0.000	0.000	0.000	0.000
29	A	28	HIS	0	0.018	-0.001	19.358	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.008	0.013	22.423	0.025	0.025	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.961	-0.981	24.496	0.152	0.152	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.063	-0.027	26.390	0.014	0.014	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.861	-0.911	29.733	0.119	0.119	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.087	-0.056	32.948	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.007	0.013	35.268	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.991	0.981	36.483	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.022	0.004	40.807	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	HIS	1	0.887	0.942	44.064	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.057	0.019	44.712	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.042	0.024	43.544	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	TRP	0	-0.016	-0.005	41.406	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.072	-0.073	36.091	0.005	0.005	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.797	-0.901	35.846	0.070	0.070	0.000	0.000	0.000	0.000
44	A	43	GLN	0	0.025	0.025	30.049	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.877	-0.926	33.106	0.131	0.131	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.039	0.019	29.054	0.012	0.012	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.023	0.009	28.132	0.021	0.021	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.002	-0.021	28.392	0.020	0.020	0.000	0.000	0.000	0.000
49	A	48	TRP	0	0.056	0.005	25.078	0.019	0.019	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.038	0.031	23.502	0.024	0.024	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.874	0.945	23.747	-0.178	-0.178	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.019	0.023	24.777	0.027	0.027	0.000	0.000	0.000	0.000
53	A	52	CYS	0	0.022	0.004	18.951	0.019	0.019	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.864	0.925	19.746	-0.434	-0.434	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.041	-0.006	20.746	0.042	0.042	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.014	0.003	19.236	0.032	0.032	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.017	0.010	14.993	0.045	0.045	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.842	-0.886	16.190	0.733	0.733	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.021	-0.006	18.117	0.048	0.048	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.013	0.001	12.654	0.013	0.013	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.805	0.882	13.523	-0.802	-0.802	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.053	-0.043	14.597	0.091	0.091	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.025	-0.002	16.656	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	63	HIS	1	0.856	0.937	11.461	-0.969	-0.969	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.048	0.036	11.520	0.265	0.265	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.962	0.973	8.746	-2.522	-2.522	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.887	-0.959	7.125	2.326	2.326	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.040	0.010	6.669	0.442	0.442	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.069	-0.113	8.145	0.181	0.181	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.050	-0.021	3.298	-0.246	0.058	0.021	-0.072	-0.252	0.000
71	A	70	ILE	0	-0.032	-0.008	3.054	1.175	2.381	0.165	-0.571	-0.799	-0.005
72	A	71	THR	0	-0.009	-0.003	2.303	-7.719	-5.573	2.561	-1.853	-2.855	0.025
73	A	72	GLY	0	0.016	0.011	5.517	-1.365	-1.317	-0.001	-0.002	-0.045	0.000
74	A	73	ILE	0	-0.036	-0.020	7.492	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.043	0.023	10.489	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.060	-0.024	12.808	0.045	0.045	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.021	-0.011	16.495	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.010	0.014	19.326	0.045	0.045	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.063	-0.018	22.954	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	79	MET	0	0.041	0.032	26.397	0.006	0.006	0.000	0.000	0.000	0.000
81	A	80	HIS	0	-0.002	0.005	28.111	0.017	0.017	0.000	0.000	0.000	0.000
82	A	81	GLY	0	-0.038	-0.014	30.145	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.019	-0.002	30.881	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.009	-0.014	29.750	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.005	0.005	32.222	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.006	0.022	29.354	0.010	0.010	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.769	-0.883	33.993	0.103	0.103	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.041	-0.048	34.968	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.910	-0.934	34.373	0.135	0.135	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.797	-0.821	29.466	0.165	0.165	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.799	0.877	31.607	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.019	-0.019	31.762	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.078	-0.029	34.351	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.731	0.813	36.663	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.003	0.002	35.234	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	CYS	0	-0.024	0.021	31.301	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.033	0.004	33.815	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.052	0.004	31.298	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.075	0.029	31.058	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	99	ASN	0	-0.018	0.027	33.859	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.789	-0.880	36.506	0.041	0.041	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.022	-0.030	38.912	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.801	0.892	39.903	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.002	0.003	41.230	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.042	-0.016	43.903	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.961	0.977	45.682	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.797	-0.909	44.544	0.010	0.010	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.001	-0.006	42.440	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.009	0.003	44.007	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.875	-0.930	47.272	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.032	-0.024	41.734	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.820	-0.914	43.401	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.020	0.001	44.976	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.835	-0.898	46.045	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.001	-0.015	45.669	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.015	0.004	43.820	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.048	0.024	39.831	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.894	0.985	40.040	0.043	0.043	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.027	0.003	40.501	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.027	-0.005	37.417	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.008	-0.020	35.879	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	121	GLY	0	-0.040	-0.010	35.612	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	122	ASN	0	-0.038	-0.019	33.981	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.024	0.001	38.057	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.037	-0.006	38.825	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.015	0.007	38.341	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	PRO	0	0.008	-0.014	39.391	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.020	0.012	36.934	0.006	0.006	0.000	0.000	0.000	0.000
129	A	128	PHE	0	0.011	-0.011	34.805	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.000	-0.013	32.817	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.015	0.024	35.312	0.006	0.006	0.000	0.000	0.000	0.000
132	A	131	PRO	0	0.007	-0.005	38.193	0.004	0.004	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.819	0.927	34.735	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.027	0.010	36.276	0.006	0.006	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.001	0.009	40.283	0.002	0.002	0.000	0.000	0.000	0.000
136	A	135	TRP	0	0.004	0.002	42.683	0.004	0.004	0.000	0.000	0.000	0.000
137	A	136	VAL	0	-0.003	-0.017	39.926	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.007	0.011	43.330	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.776	0.886	45.480	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.093	-0.045	46.667	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.829	-0.869	42.643	0.063	0.063	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.077	0.034	44.887	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.905	-0.950	46.219	0.059	0.059	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.047	-0.037	40.301	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.017	-0.003	41.195	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.019	-0.003	42.126	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.904	0.954	40.806	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	147	ILE	0	0.005	0.028	36.496	0.008	0.008	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.900	0.950	35.150	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.852	0.934	29.874	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	150	VAL	0	0.013	0.020	32.440	0.007	0.007	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.005	-0.006	26.405	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.030	0.034	26.460	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.009	-0.002	25.892	0.017	0.017	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.797	0.875	19.806	0.016	0.016	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.744	-0.832	21.413	0.076	0.076	0.000	0.000	0.000	0.000
157	A	156	TYR	0	0.004	0.002	23.348	0.022	0.022	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.003	-0.008	19.628	0.027	0.027	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.795	0.856	17.498	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.006	0.040	20.258	0.033	0.033	0.000	0.000	0.000	0.000
161	A	160	TRP	0	0.010	-0.006	19.640	0.027	0.027	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.009	0.003	16.035	0.045	0.045	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.010	-0.027	16.755	0.046	0.046	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.028	-0.001	19.274	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.946	-0.966	19.990	0.119	0.119	0.000	0.000	0.000	0.000
166	A	165	TYR	0	-0.128	-0.140	23.363	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.011	-0.011	20.396	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.058	-0.066	22.930	0.016	0.016	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.710	-0.843	20.490	-0.101	-0.101	0.000	0.000	0.000	0.000
170	A	169	MET	0	-0.003	0.001	22.474	0.019	0.019	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.099	-0.061	22.635	0.014	0.014	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.789	-0.900	23.825	0.012	0.012	0.000	0.000	0.000	0.000
173	A	172	SER	0	0.028	0.006	25.794	0.015	0.015	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.018	-0.001	28.157	0.005	0.005	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.023	0.008	29.491	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.003	-0.022	30.392	0.010	0.010	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.048	-0.034	32.956	0.006	0.006	0.000	0.000	0.000	0.000
178	A	177	TRP	0	0.077	0.001	33.478	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.029	-0.004	29.405	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.814	-0.904	33.317	-0.094	-0.094	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.028	-0.036	30.941	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.021	0.014	31.362	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.057	-0.027	32.635	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.714	0.820	23.996	0.205	0.205	0.000	0.000	0.000	0.000
185	A	184	ARG	1	0.909	0.949	29.015	0.085	0.085	0.000	0.000	0.000	0.000
186	A	185	TRP	0	0.053	0.015	29.093	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	SER	0	0.006	0.004	33.315	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.057	0.009	37.015	0.007	0.007	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.942	-0.966	39.285	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.026	-0.019	37.619	0.005	0.005	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.005	0.007	35.238	0.005	0.005	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.028	0.016	39.468	0.006	0.006	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.808	0.907	43.006	0.035	0.035	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.074	-0.027	40.379	0.003	0.003	0.000	0.000	0.000	0.000
195	A	194	GLY	0	-0.012	0.005	42.603	0.005	0.005	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.029	-0.014	37.089	0.006	0.006	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.025	0.005	38.749	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.858	-0.947	33.326	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.013	-0.003	33.567	0.003	0.003	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.074	-0.050	33.942	0.005	0.005	0.000	0.000	0.000	0.000
201	A	200	MET	0	-0.015	0.012	31.042	0.007	0.007	0.000	0.000	0.000	0.000
202	A	201	PRO	0	-0.029	0.002	26.025	0.005	0.005	0.000	0.000	0.000	0.000
203	A	202	GLN	0	0.016	-0.001	25.240	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.000	-0.005	24.953	0.010	0.010	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.016	0.014	19.426	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.771	-0.867	19.799	-0.217	-0.217	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.052	0.024	18.578	0.014	0.014	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.001	-0.009	14.846	0.038	0.038	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.899	-0.943	14.250	-0.342	-0.342	0.000	0.000	0.000	0.000
210	A	209	ALA	0	-0.014	-0.024	13.575	0.066	0.066	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.012	-0.010	14.872	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.069	0.040	16.941	0.032	0.032	0.000	0.000	0.000	0.000
213	A	212	CYS	0	-0.056	-0.030	13.902	0.024	0.024	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.019	-0.008	12.791	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.820	0.889	15.247	-0.407	-0.407	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.039	0.019	16.504	0.090	0.090	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.849	-0.928	17.582	0.545	0.545	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.019	-0.011	16.983	0.020	0.020	0.000	0.000	0.000	0.000
219	A	218	ALA	0	-0.010	-0.002	13.436	0.097	0.097	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.023	0.005	14.126	0.184	0.184	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.896	-0.930	16.770	0.622	0.622	0.000	0.000	0.000	0.000
222	A	221	TRP	0	-0.023	-0.038	13.784	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.024	0.001	13.178	0.146	0.146	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.000	0.077	8.737	0.281	0.281	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.040	-0.005	7.068	-0.345	-0.345	0.000	0.000	0.000	0.000
226	A	225	ALA	0	-0.013	-0.011	5.653	-0.505	-0.505	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.038	-0.024	7.630	-0.110	-0.110	0.000	0.000	0.000	0.000
228	A	227	VAL	0	0.025	0.023	7.943	0.189	0.189	0.000	0.000	0.000	0.000
229	A	228	ILE	0	0.029	0.021	8.895	-0.350	-0.350	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.026	-0.020	10.561	0.131	0.131	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.031	0.020	12.203	-0.099	-0.099	0.000	0.000	0.000	0.000
232	A	231	GLY	0	0.048	0.047	13.901	0.056	0.056	0.000	0.000	0.000	0.000
233	A	232	GLY	0	-0.031	-0.007	16.453	0.047	0.047	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.019	-0.010	17.413	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.040	0.028	20.464	0.035	0.035	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.808	-0.912	22.362	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.028	-0.032	23.020	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.030	0.017	22.406	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.013	0.008	18.790	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.011	-0.026	19.015	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.007	0.007	20.860	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	241	CYS	0	-0.050	-0.020	16.609	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.003	0.002	16.617	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	243	MET	0	-0.005	-0.003	17.683	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	244	GLY	0	0.038	0.026	19.436	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	245	THR	0	-0.102	-0.041	20.257	0.013	0.013	0.000	0.000	0.000	0.000
247	A	246	VAL	0	0.060	0.011	19.453	0.026	0.026	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.953	0.987	22.727	0.431	0.431	0.000	0.000	0.000	0.000
249	A	248	PRO	0	-0.008	-0.032	25.137	0.020	0.020	0.000	0.000	0.000	0.000
250	A	249	GLY	0	0.049	0.038	28.828	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	250	HIS	0	-0.066	-0.013	25.520	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.052	0.005	28.260	0.005	0.005	0.000	0.000	0.000	0.000
253	A	252	PHE	0	0.006	0.004	24.927	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	253	VAL	0	0.024	0.009	28.713	0.011	0.011	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.021	-0.011	29.045	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.012	0.002	30.859	0.009	0.009	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.022	0.003	32.289	0.009	0.009	0.000	0.000	0.000	0.000
258	A	257	THR	0	0.003	-0.006	33.071	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	SER	0	-0.024	-0.017	34.616	0.003	0.003	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.007	-0.002	34.123	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	260	VAL	0	-0.026	-0.006	30.179	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	LEU	0	0.008	0.018	32.008	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	262	PHE	0	0.010	0.002	25.132	0.003	0.003	0.000	0.000	0.000	0.000
264	A	263	ALA	0	0.046	0.024	29.236	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.022	0.028	25.569	0.007	0.007	0.000	0.000	0.000	0.000
266	A	265	ASN	0	-0.036	-0.027	27.573	0.011	0.011	0.000	0.000	0.000	0.000
267	A	266	GLY	0	0.020	0.013	28.085	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.012	-0.013	29.487	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	268	TYR	0	0.062	0.029	31.716	0.001	0.001	0.000	0.000	0.000	0.000
270	A	269	GLN	0	-0.058	-0.030	33.141	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.024	0.020	35.681	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.970	0.981	37.512	0.092	0.092	0.000	0.000	0.000	0.000
273	A	272	PRO	0	-0.002	0.008	39.805	0.004	0.004	0.000	0.000	0.000	0.000
274	A	273	GLU	-1	-0.904	-0.966	41.286	-0.073	-0.073	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.017	-0.002	42.072	0.002	0.002	0.000	0.000	0.000	0.000
276	A	275	ALA	0	-0.002	-0.004	41.201	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	VAL	0	-0.009	0.021	36.196	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	HIS	0	-0.065	-0.045	33.438	0.010	0.010	0.000	0.000	0.000	0.000
279	A	278	ALA	0	0.030	0.007	32.672	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.007	-0.002	28.681	0.012	0.012	0.000	0.000	0.000	0.000
281	A	280	CYS	0	-0.015	0.004	26.121	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	281	HIS	0	-0.010	0.006	21.440	0.021	0.021	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.028	-0.003	18.879	0.012	0.012	0.000	0.000	0.000	0.000
284	A	283	LEU	0	-0.015	-0.002	17.387	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	284	PRO	0	0.094	0.044	19.358	0.039	0.039	0.000	0.000	0.000	0.000
286	A	285	ARG	1	0.842	0.917	22.324	0.251	0.251	0.000	0.000	0.000	0.000
287	A	286	THR	0	-0.006	0.007	23.516	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	287	TRP	0	-0.053	-0.030	25.617	0.010	0.010	0.000	0.000	0.000	0.000
289	A	288	HIS	0	-0.010	-0.012	26.533	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	289	GLN	0	0.057	0.045	28.867	0.008	0.008	0.000	0.000	0.000	0.000
291	A	290	MET	0	-0.031	-0.023	28.872	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	291	GLY	0	-0.005	0.030	32.597	0.007	0.007	0.000	0.000	0.000	0.000
293	A	292	VAL	0	-0.012	-0.020	34.296	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	ILE	0	0.041	0.025	36.478	0.002	0.002	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.015	-0.019	38.003	0.003	0.003	0.000	0.000	0.000	0.000
296	A	295	SER	0	-0.076	-0.039	39.676	0.008	0.008	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.078	0.047	37.020	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.006	0.001	36.254	0.003	0.003	0.000	0.000	0.000	0.000
299	A	298	SER	0	-0.014	-0.007	38.307	0.003	0.003	0.000	0.000	0.000	0.000
300	A	299	ALA	0	0.040	0.026	40.409	0.004	0.004	0.000	0.000	0.000	0.000
301	A	300	LEU	0	0.024	0.018	40.562	0.003	0.003	0.000	0.000	0.000	0.000
302	A	301	GLU	-1	-0.958	-0.995	38.187	0.013	0.013	0.000	0.000	0.000	0.000
303	A	302	TRP	0	-0.040	-0.002	42.695	0.003	0.003	0.000	0.000	0.000	0.000
304	A	303	TYR	0	0.043	0.000	45.760	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	SER	0	-0.065	-0.043	44.653	0.003	0.003	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.948	0.954	42.688	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	306	ILE	0	-0.057	-0.003	48.059	0.002	0.002	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.040	-0.022	49.563	0.001	0.001	0.000	0.000	0.000	0.000
309	A	308	GLY	0	-0.002	0.015	50.193	0.000	0.000	0.000	0.000	0.000	0.000
310	A	309	ALA	0	-0.027	-0.009	47.589	0.002	0.002	0.000	0.000	0.000	0.000
311	A	310	THR	0	0.034	0.016	42.263	0.000	0.000	0.000	0.000	0.000	0.000
312	A	311	PRO	0	0.057	0.015	40.015	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	312	GLN	0	0.055	0.027	37.380	0.000	0.000	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.052	-0.024	41.115	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	314	LEU	0	0.007	0.010	44.768	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.860	-0.907	40.291	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	316	ARG	1	0.948	0.964	43.001	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	317	GLU	-1	-0.970	-0.983	44.110	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.045	-0.004	45.010	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	GLY	0	0.004	0.003	45.158	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.868	-0.949	39.600	-0.046	-0.046	0.000	0.000	0.000	0.000
322	A	321	THR	0	-0.077	-0.045	42.814	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	322	LEU	0	-0.017	0.011	43.393	0.004	0.004	0.000	0.000	0.000	0.000
324	A	323	LYS	1	0.941	0.975	45.977	0.031	0.031	0.000	0.000	0.000	0.000
325	A	324	ALA	0	0.008	0.001	49.082	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	325	PRO	0	0.007	0.006	49.522	0.003	0.003	0.000	0.000	0.000	0.000
327	A	326	GLY	0	0.013	0.013	51.843	0.001	0.001	0.000	0.000	0.000	0.000
328	A	327	SER	0	-0.029	-0.019	54.813	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	328	VAL	0	-0.018	-0.002	53.030	0.000	0.000	0.000	0.000	0.000	0.000
330	A	329	THR	0	-0.010	-0.004	51.208	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	330	PHE	0	0.003	0.003	45.713	0.004	0.004	0.000	0.000	0.000	0.000
332	A	331	LEU	0	0.013	0.008	48.560	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	332	PRO	0	0.004	-0.005	43.830	0.004	0.004	0.000	0.000	0.000	0.000
334	A	333	TYR	0	0.028	0.011	44.850	0.002	0.002	0.000	0.000	0.000	0.000
335	A	334	LEU	0	-0.016	-0.018	44.916	0.003	0.003	0.000	0.000	0.000	0.000
336	A	335	SER	0	-0.068	-0.031	43.488	0.006	0.006	0.000	0.000	0.000	0.000
337	A	336	GLY	0	-0.001	0.021	45.126	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	GLU	-1	-0.776	-0.908	42.182	-0.041	-0.041	0.000	0.000	0.000	0.000
339	A	338	ARG	1	0.864	0.952	37.042	0.033	0.033	0.000	0.000	0.000	0.000
340	A	339	THR	0	-0.032	0.003	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	340	PRO	0	0.028	-0.002	41.162	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	TYR	0	-0.013	-0.012	43.540	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	342	ASN	0	-0.049	-0.029	44.007	0.005	0.005	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.743	-0.819	45.260	-0.023	-0.023	0.000	0.000	0.000	0.000
345	A	344	ALA	0	0.025	-0.008	47.493	0.001	0.001	0.000	0.000	0.000	0.000
346	A	345	LYS	1	0.767	0.882	48.411	0.026	0.026	0.000	0.000	0.000	0.000
347	A	346	ILE	0	0.024	0.040	48.927	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.861	0.902	49.676	0.012	0.012	0.000	0.000	0.000	0.000
349	A	348	GLY	0	-0.001	0.010	49.947	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	349	SER	0	-0.011	-0.011	50.497	0.002	0.002	0.000	0.000	0.000	0.000
351	A	350	PHE	0	0.026	0.023	50.355	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	351	CYS	0	-0.047	-0.028	54.207	0.001	0.001	0.000	0.000	0.000	0.000
353	A	352	GLY	0	0.062	0.020	56.244	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	353	LEU	0	-0.066	-0.017	56.197	0.000	0.000	0.000	0.000	0.000	0.000
355	A	354	GLU	-1	-0.876	-0.941	59.449	-0.023	-0.023	0.000	0.000	0.000	0.000
356	A	355	HIS	0	-0.034	-0.031	61.178	0.001	0.001	0.000	0.000	0.000	0.000
357	A	356	GLU	-1	-0.945	-0.966	61.204	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	357	ALA	0	-0.041	-0.006	56.645	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	358	ASP	-1	-0.830	-0.914	55.059	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	359	ARG	1	0.862	0.918	50.999	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	360	SER	0	0.053	0.019	50.417	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	361	ALA	0	0.010	0.014	50.454	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	362	LEU	0	0.010	0.004	51.660	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	363	THR	0	-0.010	-0.016	45.870	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	GLN	0	-0.065	-0.037	46.771	0.000	0.000	0.000	0.000	0.000	0.000
366	A	365	ALA	0	0.050	0.036	47.264	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	366	VAL	0	-0.036	-0.020	44.229	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	367	LEU	0	-0.044	-0.023	41.529	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	368	GLU	-1	-0.794	-0.905	43.230	-0.047	-0.047	0.000	0.000	0.000	0.000
370	A	369	GLY	0	0.035	0.024	45.110	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	370	VAL	0	-0.047	-0.022	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	371	ALA	0	-0.014	0.000	40.688	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	372	PHE	0	0.022	0.002	41.760	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	373	ALA	0	0.035	0.033	41.715	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	374	ILE	0	-0.027	-0.015	36.894	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	375	ARG	1	0.876	0.924	39.499	0.073	0.073	0.000	0.000	0.000	0.000
377	A	376	ASP	-1	-0.815	-0.882	41.738	-0.065	-0.065	0.000	0.000	0.000	0.000
378	A	377	ASN	0	-0.073	-0.055	37.657	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	378	LEU	0	0.012	0.005	37.025	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	379	LEU	0	0.001	0.000	38.849	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	380	ALA	0	0.018	0.019	40.083	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	381	LEU	0	0.001	0.002	34.105	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	382	GLN	0	0.017	0.009	37.941	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	383	SER	0	-0.133	-0.059	39.865	0.000	0.000	0.000	0.000	0.000	0.000
385	A	384	ALA	0	-0.035	-0.027	37.956	0.003	0.003	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.004	0.001	37.573	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	386	THR	0	-0.081	-0.047	33.733	-0.017	-0.017	0.000	0.000	0.000	0.000
388	A	387	GLU	-1	-0.911	-0.959	35.430	-0.158	-0.158	0.000	0.000	0.000	0.000
389	A	388	ILE	0	-0.022	-0.021	33.027	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	389	THR	0	0.003	0.015	32.207	0.004	0.004	0.000	0.000	0.000	0.000
391	A	390	SER	0	-0.012	-0.004	29.752	0.004	0.004	0.000	0.000	0.000	0.000
392	A	391	LEU	0	0.000	0.005	30.846	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	392	THR	0	-0.001	-0.001	25.538	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	393	ALA	0	-0.002	0.016	28.855	0.008	0.008	0.000	0.000	0.000	0.000
395	A	394	VAL	0	0.047	0.022	25.104	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	395	GLY	0	0.043	0.024	28.159	0.008	0.008	0.000	0.000	0.000	0.000
397	A	396	GLY	0	-0.025	-0.004	29.879	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	GLY	0	0.047	0.007	32.384	0.001	0.001	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.047	-0.033	30.720	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	399	ARG	1	0.938	0.954	28.622	0.008	0.008	0.000	0.000	0.000	0.000
401	A	400	SER	0	-0.035	-0.012	33.904	0.002	0.002	0.000	0.000	0.000	0.000
402	A	401	THR	0	0.042	0.000	37.194	-0.010	-0.010	0.000	0.000	0.000	0.000
403	A	402	TYR	0	0.062	0.042	38.093	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	403	TRP	0	0.006	-0.007	37.781	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	404	LEU	0	0.012	0.005	33.334	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	405	LYS	1	0.920	0.964	37.267	0.063	0.063	0.000	0.000	0.000	0.000
407	A	406	ALA	0	0.010	0.009	40.126	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	407	ILE	0	-0.013	-0.011	36.653	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	408	ALA	0	0.025	0.019	37.624	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	409	THR	0	-0.006	-0.005	39.056	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	410	ALA	0	-0.028	-0.006	42.182	0.001	0.001	0.000	0.000	0.000	0.000
412	A	411	LEU	0	-0.052	-0.028	37.208	0.000	0.000	0.000	0.000	0.000	0.000
413	A	412	ASN	0	0.002	0.001	41.032	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	413	VAL	0	-0.022	0.005	35.470	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	414	PRO	0	0.004	-0.003	34.069	0.008	0.008	0.000	0.000	0.000	0.000
416	A	415	ILE	0	-0.025	-0.019	31.962	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	416	ALA	0	-0.011	0.002	27.911	0.007	0.007	0.000	0.000	0.000	0.000
418	A	417	LEU	0	0.013	-0.006	28.940	0.003	0.003	0.000	0.000	0.000	0.000
419	A	418	PRO	0	-0.012	-0.012	23.411	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	419	GLU	-1	-0.876	-0.934	22.109	-0.148	-0.148	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.973	-0.985	23.131	-0.050	-0.050	0.000	0.000	0.000	0.000
422	A	421	GLY	0	-0.016	-0.022	19.912	-0.017	-0.017	0.000	0.000	0.000	0.000
423	A	422	ASP	-1	-0.922	-0.941	18.040	0.003	0.003	0.000	0.000	0.000	0.000
424	A	423	PHE	0	0.017	-0.005	16.819	-0.029	-0.029	0.000	0.000	0.000	0.000
425	A	424	GLY	0	0.039	0.028	19.076	-0.012	-0.012	0.000	0.000	0.000	0.000
426	A	425	ALA	0	0.021	0.009	18.524	-0.034	-0.034	0.000	0.000	0.000	0.000
427	A	426	ALA	0	0.007	-0.004	16.582	-0.010	-0.010	0.000	0.000	0.000	0.000
428	A	427	PHE	0	0.031	0.022	12.349	0.024	0.024	0.000	0.000	0.000	0.000
429	A	428	GLY	0	0.047	0.021	13.670	-0.090	-0.090	0.000	0.000	0.000	0.000
430	A	429	ALA	0	-0.040	-0.013	14.347	-0.046	-0.046	0.000	0.000	0.000	0.000
431	A	430	ALA	0	0.002	0.004	10.046	0.018	0.018	0.000	0.000	0.000	0.000
432	A	431	ARG	1	0.818	0.901	9.592	0.580	0.580	0.000	0.000	0.000	0.000
433	A	432	LEU	0	-0.024	-0.014	10.718	-0.112	-0.112	0.000	0.000	0.000	0.000
434	A	433	GLY	0	0.007	-0.002	9.582	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	434	LEU	0	-0.018	-0.007	5.881	0.216	0.216	0.000	0.000	0.000	0.000
436	A	435	ILE	0	-0.049	-0.019	7.381	-0.214	-0.214	0.000	0.000	0.000	0.000
437	A	436	ALA	0	0.000	0.003	10.341	-0.077	-0.077	0.000	0.000	0.000	0.000
438	A	437	ALA	0	-0.056	-0.024	6.164	0.022	0.022	0.000	0.000	0.000	0.000
439	A	438	THR	0	-0.037	-0.024	5.109	-0.121	-0.121	0.000	0.000	0.000	0.000
440	A	439	GLY	0	-0.018	0.002	7.647	-0.202	-0.202	0.000	0.000	0.000	0.000
441	A	440	ALA	0	-0.037	-0.005	9.433	0.022	0.022	0.000	0.000	0.000	0.000
442	A	441	ASP	-1	-0.836	-0.930	11.250	-0.551	-0.551	0.000	0.000	0.000	0.000
443	A	442	PRO	0	0.058	0.007	14.290	-0.063	-0.063	0.000	0.000	0.000	0.000
444	A	443	PHE	0	-0.044	-0.036	15.337	0.028	0.028	0.000	0.000	0.000	0.000
445	A	444	THR	0	-0.123	-0.054	13.737	-0.041	-0.041	0.000	0.000	0.000	0.000
446	A	445	ILE	0	-0.007	0.012	10.215	-0.072	-0.072	0.000	0.000	0.000	0.000
447	A	446	CYS	0	-0.024	-0.013	13.199	0.034	0.034	0.000	0.000	0.000	0.000
448	A	447	THR	0	-0.004	0.004	15.331	0.086	0.086	0.000	0.000	0.000	0.000
449	A	448	PRO	0	0.019	0.009	17.498	0.023	0.023	0.000	0.000	0.000	0.000
450	A	449	PRO	0	0.006	0.016	19.064	-0.044	-0.044	0.000	0.000	0.000	0.000
451	A	450	GLN	0	-0.002	-0.005	19.868	0.030	0.030	0.000	0.000	0.000	0.000
452	A	451	THR	0	-0.033	-0.021	22.032	0.026	0.026	0.000	0.000	0.000	0.000
453	A	452	ALA	0	0.027	0.034	25.710	0.001	0.001	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.868	0.918	27.647	0.092	0.092	0.000	0.000	0.000	0.000
455	A	454	THR	0	0.016	-0.001	30.825	-0.008	-0.008	0.000	0.000	0.000	0.000
456	A	455	ILE	0	-0.078	-0.029	32.710	0.010	0.010	0.000	0.000	0.000	0.000
457	A	456	GLU	-1	-0.871	-0.944	35.878	-0.153	-0.153	0.000	0.000	0.000	0.000
458	A	457	PRO	0	-0.026	-0.001	38.209	0.009	0.009	0.000	0.000	0.000	0.000
459	A	458	GLU	-1	-0.919	-0.975	41.143	-0.076	-0.076	0.000	0.000	0.000	0.000
460	A	459	GLN	0	0.011	-0.014	43.048	0.002	0.002	0.000	0.000	0.000	0.000
461	A	460	ALA	0	-0.035	-0.013	46.536	0.002	0.002	0.000	0.000	0.000	0.000
462	A	461	LEU	0	-0.017	-0.014	47.407	0.004	0.004	0.000	0.000	0.000	0.000
463	A	462	LEU	0	0.019	0.020	44.089	0.003	0.003	0.000	0.000	0.000	0.000
464	A	463	SER	0	-0.011	0.007	47.955	0.001	0.001	0.000	0.000	0.000	0.000
465	A	464	ALA	0	0.063	0.023	51.502	0.002	0.002	0.000	0.000	0.000	0.000
466	A	465	TYR	0	0.050	0.006	44.971	0.002	0.002	0.000	0.000	0.000	0.000
467	A	466	ASP	-1	-0.841	-0.888	48.398	-0.076	-0.076	0.000	0.000	0.000	0.000
468	A	467	GLU	-1	-0.995	-0.990	50.248	-0.045	-0.045	0.000	0.000	0.000	0.000
469	A	468	ALA	0	-0.028	-0.029	50.544	0.003	0.003	0.000	0.000	0.000	0.000
470	A	469	TYR	0	-0.071	-0.068	46.448	0.001	0.001	0.000	0.000	0.000	0.000
471	A	470	GLN	0	0.010	-0.011	49.614	0.004	0.004	0.000	0.000	0.000	0.000
472	A	471	ARG	1	0.920	0.971	52.604	0.043	0.043	0.000	0.000	0.000	0.000
473	A	472	TYR	0	-0.025	-0.011	45.566	0.002	0.002	0.000	0.000	0.000	0.000
474	A	473	HIS	0	-0.021	-0.008	49.090	0.001	0.001	0.000	0.000	0.000	0.000
475	A	474	ALA	0	0.006	-0.004	51.208	0.001	0.001	0.000	0.000	0.000	0.000
476	A	475	LEU	0	0.003	-0.013	53.470	0.003	0.003	0.000	0.000	0.000	0.000
477	A	476	TYR	0	-0.013	-0.003	50.569	0.002	0.002	0.000	0.000	0.000	0.000
478	A	477	PRO	0	0.002	-0.006	52.960	0.003	0.003	0.000	0.000	0.000	0.000
479	A	478	ALA	0	-0.027	-0.005	55.501	0.002	0.002	0.000	0.000	0.000	0.000
480	A	479	LEU	0	-0.009	-0.020	54.103	0.002	0.002	0.000	0.000	0.000	0.000
481	A	480	HIS	0	-0.016	-0.002	53.671	0.001	0.001	0.000	0.000	0.000	0.000
482	A	481	ALA	0	-0.032	-0.013	55.683	0.001	0.001	0.000	0.000	0.000	0.000
483	A	482	LEU	0	-0.089	-0.042	58.811	0.002	0.002	0.000	0.000	0.000	0.000
484	A	483	ASP	-1	-0.942	-0.963	54.650	-0.016	-0.016	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)