FMO DATABASE

FMODB ID: 6G6VZ

Calculation Name: 3OF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OF7

Chain ID: A

ChEMBL ID:

UniProt ID: P21827

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8201679.435942
FMO2-HF: Nuclear repulsion	8031194.496564
FMO2-HF: Total energy	-170484.939378
FMO2-MP2: Total energy	-170979.188057

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:26:MET)

Summations of interaction energy for fragment #1(A:26:MET)

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.
-25.668	-25.477	22.419	-7.977	-14.633	0.001

Interaction energy analysis for fragmet #1(A:26:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.027

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	28	HIS	0	-0.038	-0.008	3.242	-3.045	0.616	0.000	-1.753	-1.908	0.004
4	A	29	ILE	0	-0.035	-0.006	2.344	-1.096	0.637	1.526	-0.707	-2.553	-0.006
5	A	30	ILE	0	-0.085	-0.049	4.958	0.305	0.365	-0.001	-0.013	-0.045	0.000
6	A	31	ASN	0	-0.040	-0.011	8.350	0.396	0.396	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.029	0.002	8.569	-0.507	-0.507	0.000	0.000	0.000	0.000
8	A	33	GLN	0	0.001	-0.031	10.676	0.259	0.259	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.817	-0.892	13.247	-0.665	-0.665	0.000	0.000	0.000	0.000
10	A	35	ASP	-1	-0.845	-0.918	13.033	-1.286	-1.286	0.000	0.000	0.000	0.000
11	A	36	TYR	0	-0.047	-0.051	12.778	0.082	0.082	0.000	0.000	0.000	0.000
12	A	37	LYS	1	0.847	0.912	17.796	0.779	0.779	0.000	0.000	0.000	0.000
13	A	38	HIS	0	-0.034	-0.021	19.646	0.110	0.110	0.000	0.000	0.000	0.000
14	A	39	MET	0	-0.058	-0.014	19.725	0.054	0.054	0.000	0.000	0.000	0.000
15	A	40	TYR	0	-0.013	-0.005	19.260	0.023	0.023	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.027	0.011	20.174	0.027	0.027	0.000	0.000	0.000	0.000
17	A	42	SER	0	-0.027	-0.022	24.295	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	43	VAL	0	-0.008	-0.018	26.364	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	44	GLN	0	-0.016	-0.001	28.310	0.023	0.023	0.000	0.000	0.000	0.000
20	A	45	PRO	0	0.023	0.040	31.480	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	46	LEU	0	-0.039	-0.021	30.800	0.009	0.009	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.824	-0.875	34.588	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	48	ILE	0	0.010	-0.003	33.113	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	49	PHE	0	-0.026	-0.017	37.016	0.014	0.014	0.000	0.000	0.000	0.000
25	A	50	CYS	0	-0.026	-0.010	37.845	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	51	TRP	0	-0.058	-0.026	38.012	0.005	0.005	0.000	0.000	0.000	0.000
27	A	52	GLY	0	0.061	0.036	40.746	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	53	THR	0	-0.022	-0.038	42.634	0.006	0.006	0.000	0.000	0.000	0.000
29	A	54	GLY	0	-0.019	-0.020	41.660	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.051	-0.030	42.658	0.003	0.003	0.000	0.000	0.000	0.000
31	A	56	MET	0	-0.033	-0.017	39.691	0.007	0.007	0.000	0.000	0.000	0.000
32	A	57	CYS	0	0.008	0.010	39.887	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	58	GLU	-1	-0.768	-0.881	37.725	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	59	LEU	0	0.007	0.005	37.612	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.017	0.025	38.448	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	61	LEU	0	0.001	-0.009	39.365	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	62	GLY	0	0.035	0.021	42.653	0.005	0.005	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.027	0.005	44.514	0.001	0.001	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.035	-0.008	47.045	0.004	0.004	0.000	0.000	0.000	0.000
40	A	65	ALA	0	0.092	0.030	48.857	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.912	0.954	50.330	0.071	0.071	0.000	0.000	0.000	0.000
42	A	67	ASN	0	-0.005	-0.010	46.045	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	68	LYS	1	0.944	0.994	45.436	0.063	0.063	0.000	0.000	0.000	0.000
44	A	69	GLU	-1	-0.845	-0.918	45.923	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	70	VAL	0	-0.068	-0.026	44.595	0.002	0.002	0.000	0.000	0.000	0.000
46	A	71	LYS	1	0.876	0.945	45.408	0.069	0.069	0.000	0.000	0.000	0.000
47	A	72	ARG	1	0.861	0.941	46.053	0.103	0.103	0.000	0.000	0.000	0.000
48	A	73	PRO	0	0.003	0.016	41.863	0.002	0.002	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.878	0.938	43.139	0.098	0.098	0.000	0.000	0.000	0.000
50	A	75	LEU	0	0.025	0.016	40.922	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	76	ASN	0	0.010	-0.025	38.807	0.011	0.011	0.000	0.000	0.000	0.000
52	A	77	PRO	0	-0.033	-0.013	40.904	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	78	PHE	0	-0.018	-0.010	40.077	0.003	0.003	0.000	0.000	0.000	0.000
54	A	79	LEU	0	-0.037	-0.010	34.706	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.007	0.010	37.923	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	81	ARG	1	0.875	0.899	36.602	0.155	0.155	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.857	-0.922	36.448	-0.160	-0.160	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.907	-0.955	36.742	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	84	ALA	0	0.035	0.006	35.435	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.748	0.866	32.450	0.185	0.185	0.000	0.000	0.000	0.000
61	A	86	ILE	0	0.014	0.007	30.546	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.010	0.006	25.450	0.001	0.001	0.000	0.000	0.000	0.000
63	A	88	SER	0	-0.035	-0.032	24.772	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	89	PHE	0	-0.026	-0.024	27.058	0.021	0.021	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.017	0.005	25.206	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	91	VAL	0	-0.016	0.002	27.315	0.013	0.013	0.000	0.000	0.000	0.000
67	A	92	GLY	0	0.065	0.044	29.070	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	93	GLY	0	0.002	-0.003	30.685	0.007	0.007	0.000	0.000	0.000	0.000
69	A	94	MET	0	-0.008	-0.014	33.732	0.007	0.007	0.000	0.000	0.000	0.000
70	A	95	HIS	1	0.799	0.904	28.944	0.141	0.141	0.000	0.000	0.000	0.000
71	A	96	THR	0	0.026	0.019	31.057	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	97	LEU	0	-0.019	-0.002	25.775	0.010	0.010	0.000	0.000	0.000	0.000
73	A	98	ALA	0	0.003	-0.009	28.601	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.007	0.015	23.290	0.003	0.003	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.728	-0.838	27.583	-0.211	-0.211	0.000	0.000	0.000	0.000
76	A	101	GLU	-1	-0.748	-0.871	27.397	-0.240	-0.240	0.000	0.000	0.000	0.000
77	A	102	GLU	-1	-0.843	-0.885	26.874	-0.279	-0.279	0.000	0.000	0.000	0.000
78	A	103	SER	0	-0.009	-0.016	23.070	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.025	-0.007	25.258	0.006	0.006	0.000	0.000	0.000	0.000
80	A	105	VAL	0	0.012	0.009	24.659	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	106	TRP	0	-0.026	-0.009	27.630	0.025	0.025	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.016	-0.027	30.032	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	108	TRP	0	0.005	0.014	32.306	0.005	0.005	0.000	0.000	0.000	0.000
84	A	109	GLY	0	0.028	0.006	34.590	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	110	CYS	0	-0.029	-0.012	36.687	0.004	0.004	0.000	0.000	0.000	0.000
86	A	111	ASN	0	0.041	-0.005	34.382	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	112	ASP	-1	-0.884	-0.920	36.319	-0.058	-0.058	0.000	0.000	0.000	0.000
88	A	113	VAL	0	-0.092	-0.062	32.948	0.008	0.008	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.002	-0.012	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	115	ALA	0	0.041	0.020	30.228	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	116	LEU	0	-0.014	0.019	30.199	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	117	GLY	0	-0.022	0.000	29.273	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.864	0.900	30.143	0.112	0.112	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.821	-0.892	33.321	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	120	THR	0	-0.037	-0.014	36.789	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.068	-0.039	39.650	0.003	0.003	0.000	0.000	0.000	0.000
97	A	143	LEU	0	-0.010	0.000	44.094	0.000	0.000	0.000	0.000	0.000	0.000
98	A	144	ASN	0	-0.039	-0.047	42.233	0.001	0.001	0.000	0.000	0.000	0.000
99	A	145	GLU	-1	-0.885	-0.925	43.329	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	146	LEU	0	0.034	0.030	40.537	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	147	GLU	-1	-0.820	-0.899	38.532	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	148	SER	0	-0.017	-0.038	38.682	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	149	THR	0	-0.034	-0.020	40.621	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	150	PRO	0	-0.062	-0.020	35.869	0.000	0.000	0.000	0.000	0.000	0.000
105	A	151	ALA	0	0.011	0.011	35.556	0.004	0.004	0.000	0.000	0.000	0.000
106	A	152	LYS	1	0.828	0.915	32.114	0.156	0.156	0.000	0.000	0.000	0.000
107	A	153	ILE	0	-0.052	-0.020	28.044	0.012	0.012	0.000	0.000	0.000	0.000
108	A	154	PRO	0	0.003	0.002	30.549	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	155	ARG	1	0.866	0.929	25.711	0.212	0.212	0.000	0.000	0.000	0.000
110	A	156	GLU	-1	-0.874	-0.955	26.594	-0.125	-0.125	0.000	0.000	0.000	0.000
111	A	157	SER	0	-0.084	-0.048	26.657	0.011	0.011	0.000	0.000	0.000	0.000
112	A	158	PHE	0	-0.028	-0.025	22.317	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	159	PRO	0	0.046	0.024	21.050	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	160	PRO	0	0.020	0.008	17.817	0.000	0.000	0.000	0.000	0.000	0.000
115	A	161	LEU	0	-0.001	0.003	19.812	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	162	ALA	0	-0.068	-0.034	22.896	0.011	0.011	0.000	0.000	0.000	0.000
117	A	163	GLU	-1	-0.934	-0.958	17.375	-0.228	-0.228	0.000	0.000	0.000	0.000
118	A	164	GLY	0	-0.022	-0.002	20.262	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	165	HIS	0	-0.085	-0.036	15.318	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	166	LYS	1	0.853	0.902	18.327	0.369	0.369	0.000	0.000	0.000	0.000
121	A	167	VAL	0	-0.019	-0.008	18.172	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	168	VAL	0	-0.035	-0.018	15.028	0.003	0.003	0.000	0.000	0.000	0.000
123	A	169	GLN	0	0.006	0.001	18.177	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	170	LEU	0	0.018	0.020	19.743	0.011	0.011	0.000	0.000	0.000	0.000
125	A	171	ALA	0	-0.013	-0.025	21.555	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	172	ALA	0	0.020	0.008	23.404	0.014	0.014	0.000	0.000	0.000	0.000
127	A	173	THR	0	0.032	0.023	25.880	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	174	ASP	-1	-0.816	-0.909	28.381	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	175	ASN	0	-0.060	-0.038	30.625	0.005	0.005	0.000	0.000	0.000	0.000
130	A	176	MET	0	-0.044	-0.008	22.602	0.001	0.001	0.000	0.000	0.000	0.000
131	A	177	SER	0	0.005	-0.003	25.955	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	178	CYS	0	-0.072	-0.038	19.840	0.001	0.001	0.000	0.000	0.000	0.000
133	A	179	ALA	0	0.026	0.021	20.464	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	180	LEU	0	-0.007	0.009	12.836	0.022	0.022	0.000	0.000	0.000	0.000
135	A	181	PHE	0	0.041	0.004	15.324	0.025	0.025	0.000	0.000	0.000	0.000
136	A	182	SER	0	0.070	0.034	13.751	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	183	ASN	0	-0.027	-0.004	11.979	-0.144	-0.144	0.000	0.000	0.000	0.000
138	A	184	GLY	0	0.012	0.012	9.833	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	185	GLU	-1	-0.815	-0.894	10.822	-0.210	-0.210	0.000	0.000	0.000	0.000
140	A	186	VAL	0	0.023	-0.002	13.446	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	187	TYR	0	-0.014	-0.011	16.069	0.079	0.079	0.000	0.000	0.000	0.000
142	A	188	ALA	0	0.003	-0.008	19.701	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	189	TRP	0	0.008	0.007	22.377	0.014	0.014	0.000	0.000	0.000	0.000
144	A	190	GLY	0	0.044	0.030	26.135	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.069	-0.071	28.754	0.015	0.015	0.000	0.000	0.000	0.000
146	A	192	PHE	0	0.028	0.028	23.284	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	193	ARG	1	0.851	0.902	29.449	0.070	0.070	0.000	0.000	0.000	0.000
148	A	194	CYS	0	-0.117	-0.068	31.617	0.000	0.000	0.000	0.000	0.000	0.000
149	A	195	ASN	0	0.026	0.010	34.034	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	196	GLU	-1	-0.700	-0.815	35.992	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	197	GLY	0	0.011	0.002	37.273	0.003	0.003	0.000	0.000	0.000	0.000
152	A	198	ILE	0	-0.005	-0.002	33.131	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	199	LEU	0	-0.012	-0.004	29.048	0.009	0.009	0.000	0.000	0.000	0.000
154	A	200	GLY	0	-0.036	-0.034	29.667	0.011	0.011	0.000	0.000	0.000	0.000
155	A	201	PHE	0	0.007	0.015	23.324	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	202	TYR	0	0.049	0.007	18.263	0.001	0.001	0.000	0.000	0.000	0.000
157	A	203	GLN	0	-0.038	-0.029	21.117	0.013	0.013	0.000	0.000	0.000	0.000
158	A	204	ASP	-1	-0.905	-0.948	25.274	0.083	0.083	0.000	0.000	0.000	0.000
159	A	205	LYS	1	0.812	0.893	24.567	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	206	ILE	0	0.041	0.037	24.782	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	207	LYS	1	0.911	0.973	28.222	0.000	0.000	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.006	-0.012	30.556	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	209	GLN	0	-0.046	-0.009	25.553	0.020	0.020	0.000	0.000	0.000	0.000
164	A	210	LYS	1	0.991	0.975	28.831	0.030	0.030	0.000	0.000	0.000	0.000
165	A	211	THR	0	0.019	0.032	28.712	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	212	PRO	0	-0.006	0.015	24.107	0.009	0.009	0.000	0.000	0.000	0.000
167	A	213	TRP	0	0.017	0.010	20.579	0.008	0.008	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.859	0.926	15.400	0.174	0.174	0.000	0.000	0.000	0.000
169	A	215	VAL	0	-0.020	-0.011	16.354	0.042	0.042	0.000	0.000	0.000	0.000
170	A	216	PRO	0	-0.043	-0.018	15.563	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	217	THR	0	0.008	-0.002	9.041	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	218	PHE	0	0.007	0.009	11.632	0.100	0.100	0.000	0.000	0.000	0.000
173	A	219	SER	0	-0.051	-0.045	7.441	0.244	0.244	0.000	0.000	0.000	0.000
174	A	220	LYS	1	0.830	0.924	2.155	-16.410	-24.383	16.035	-3.638	-4.423	0.027
175	A	221	TYR	0	-0.057	-0.075	2.371	-1.384	0.872	4.858	-1.744	-5.370	-0.023
176	A	222	ASN	0	-0.023	-0.020	4.412	1.229	1.338	-0.001	-0.009	-0.100	0.000
177	A	223	ILE	0	-0.013	-0.012	7.106	0.002	0.002	0.000	0.000	0.000	0.000
178	A	224	VAL	0	-0.037	-0.028	8.965	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	225	GLN	0	0.033	0.023	11.735	0.030	0.030	0.000	0.000	0.000	0.000
180	A	226	LEU	0	-0.032	-0.021	15.109	0.037	0.037	0.000	0.000	0.000	0.000
181	A	227	ALA	0	0.026	0.011	17.924	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	228	PRO	0	-0.023	-0.004	21.008	0.024	0.024	0.000	0.000	0.000	0.000
183	A	229	GLY	0	0.061	0.034	23.877	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	230	LYS	1	0.810	0.885	26.980	0.088	0.088	0.000	0.000	0.000	0.000
185	A	231	ASP	-1	-0.780	-0.887	28.829	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	232	HIS	0	-0.057	-0.026	23.470	0.031	0.031	0.000	0.000	0.000	0.000
187	A	233	ILE	0	0.012	0.008	19.863	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	234	LEU	0	-0.035	-0.014	18.633	0.033	0.033	0.000	0.000	0.000	0.000
189	A	235	PHE	0	0.025	-0.003	13.976	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	236	LEU	0	0.019	0.026	12.076	0.099	0.099	0.000	0.000	0.000	0.000
191	A	237	ASP	-1	-0.737	-0.864	7.555	-0.489	-0.489	0.000	0.000	0.000	0.000
192	A	238	GLU	-1	-0.732	-0.855	3.893	-5.452	-5.107	0.002	-0.113	-0.234	-0.001
193	A	239	GLU	-1	-0.830	-0.880	5.391	1.617	1.617	0.000	0.000	0.000	0.000
194	A	240	GLY	0	0.006	0.001	7.063	0.243	0.243	0.000	0.000	0.000	0.000
195	A	241	MET	0	-0.096	-0.040	9.661	0.167	0.167	0.000	0.000	0.000	0.000
196	A	242	VAL	0	-0.015	-0.007	11.388	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	243	PHE	0	-0.028	-0.028	9.925	0.118	0.118	0.000	0.000	0.000	0.000
198	A	244	ALA	0	-0.006	0.002	15.858	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	245	TRP	0	-0.044	-0.012	19.386	0.035	0.035	0.000	0.000	0.000	0.000
200	A	246	GLY	0	0.087	0.033	21.295	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	247	ASN	0	0.023	-0.005	25.123	0.032	0.032	0.000	0.000	0.000	0.000
202	A	248	GLY	0	0.020	-0.006	27.174	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	249	GLN	0	-0.108	-0.061	28.429	0.002	0.002	0.000	0.000	0.000	0.000
204	A	250	GLN	0	0.051	0.034	30.737	0.003	0.003	0.000	0.000	0.000	0.000
205	A	251	ASN	0	-0.037	-0.027	28.100	0.005	0.005	0.000	0.000	0.000	0.000
206	A	252	GLN	0	0.126	0.056	26.122	0.014	0.014	0.000	0.000	0.000	0.000
207	A	253	LEU	0	-0.037	-0.009	22.774	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	254	GLY	0	0.049	0.036	21.977	0.014	0.014	0.000	0.000	0.000	0.000
209	A	255	ARG	1	0.843	0.893	21.115	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	256	LYS	1	0.974	0.995	24.626	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	257	VAL	0	0.020	0.010	25.881	0.019	0.019	0.000	0.000	0.000	0.000
212	A	258	MET	0	-0.015	-0.012	28.585	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	259	GLU	-1	-0.727	-0.860	31.127	0.030	0.030	0.000	0.000	0.000	0.000
214	A	260	ARG	1	0.944	0.973	32.398	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	261	PHE	0	-0.017	-0.029	27.611	0.011	0.011	0.000	0.000	0.000	0.000
216	A	262	ARG	1	0.774	0.886	27.413	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	263	LEU	0	0.074	0.040	27.207	0.000	0.000	0.000	0.000	0.000	0.000
218	A	264	LYS	1	0.890	0.942	26.272	-0.102	-0.102	0.000	0.000	0.000	0.000
219	A	265	THR	0	-0.058	-0.033	22.925	0.020	0.020	0.000	0.000	0.000	0.000
220	A	266	LEU	0	0.005	0.050	22.836	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	267	ASP	-1	-0.730	-0.828	18.950	0.119	0.119	0.000	0.000	0.000	0.000
222	A	268	PRO	0	0.024	0.015	15.529	0.015	0.015	0.000	0.000	0.000	0.000
223	A	269	ARG	1	0.766	0.860	15.945	-0.117	-0.117	0.000	0.000	0.000	0.000
224	A	270	PRO	0	0.037	0.032	13.586	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	271	PHE	0	-0.027	-0.013	15.981	0.038	0.038	0.000	0.000	0.000	0.000
226	A	272	GLY	0	-0.011	-0.003	17.190	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	273	LEU	0	-0.007	0.015	16.957	0.019	0.019	0.000	0.000	0.000	0.000
228	A	274	ARG	1	0.916	0.940	12.198	-0.274	-0.274	0.000	0.000	0.000	0.000
229	A	275	HIS	0	0.041	0.026	11.721	-0.146	-0.146	0.000	0.000	0.000	0.000
230	A	276	VAL	0	-0.052	-0.013	12.802	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	277	LYS	1	0.908	0.952	12.973	0.466	0.466	0.000	0.000	0.000	0.000
232	A	278	TYR	0	0.047	0.040	14.866	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.043	-0.020	16.529	0.064	0.064	0.000	0.000	0.000	0.000
234	A	280	ALA	0	0.035	0.015	19.112	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	281	SER	0	-0.019	-0.029	22.555	0.025	0.025	0.000	0.000	0.000	0.000
236	A	282	GLY	0	0.063	0.057	25.168	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	283	GLU	-1	-0.796	-0.871	27.967	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	284	ASN	0	-0.022	-0.027	29.591	0.011	0.011	0.000	0.000	0.000	0.000
239	A	285	HIS	0	-0.031	-0.004	28.154	0.021	0.021	0.000	0.000	0.000	0.000
240	A	286	CYS	0	-0.051	-0.013	23.173	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	287	PHE	0	0.048	0.017	23.301	0.013	0.013	0.000	0.000	0.000	0.000
242	A	288	ALA	0	-0.006	-0.004	18.631	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	289	LEU	0	0.020	0.028	19.179	0.034	0.034	0.000	0.000	0.000	0.000
244	A	290	THR	0	-0.009	-0.036	16.728	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	291	LYS	1	0.975	0.986	11.187	0.723	0.723	0.000	0.000	0.000	0.000
246	A	292	ASP	-1	-0.829	-0.881	15.890	-0.333	-0.333	0.000	0.000	0.000	0.000
247	A	293	ASN	0	0.035	0.009	18.986	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	294	LYS	1	0.869	0.930	20.107	0.261	0.261	0.000	0.000	0.000	0.000
249	A	295	LEU	0	0.047	0.032	21.543	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	296	VAL	0	-0.049	-0.032	21.482	0.034	0.034	0.000	0.000	0.000	0.000
251	A	297	SER	0	0.016	-0.008	23.995	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	298	TRP	0	-0.044	-0.042	20.184	0.021	0.021	0.000	0.000	0.000	0.000
253	A	299	GLY	0	0.024	0.020	26.734	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	300	LEU	0	-0.015	-0.024	28.954	0.007	0.007	0.000	0.000	0.000	0.000
255	A	301	ASN	0	0.014	-0.011	32.374	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	302	GLN	0	0.065	0.053	34.587	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	303	PHE	0	0.011	0.010	37.394	0.003	0.003	0.000	0.000	0.000	0.000
258	A	304	GLY	0	0.040	0.007	36.286	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	305	GLN	0	0.044	0.028	32.927	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	306	CYS	0	-0.034	0.001	30.113	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	307	GLY	0	0.076	0.041	30.154	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	308	VAL	0	-0.079	-0.054	29.444	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	309	SER	0	-0.057	-0.069	32.552	0.007	0.007	0.000	0.000	0.000	0.000
264	A	310	GLU	-1	-0.881	-0.934	36.210	-0.079	-0.079	0.000	0.000	0.000	0.000
265	A	311	ASP	-1	-0.898	-0.924	38.695	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	312	VAL	0	-0.063	-0.030	38.943	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	313	GLU	-1	-0.891	-0.942	40.321	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	314	ASP	-1	-0.857	-0.939	40.357	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	315	GLY	0	-0.072	-0.042	39.164	0.004	0.004	0.000	0.000	0.000	0.000
270	A	316	ALA	0	-0.025	0.003	36.850	0.003	0.003	0.000	0.000	0.000	0.000
271	A	317	LEU	0	-0.025	-0.020	32.050	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	318	VAL	0	0.007	0.015	28.513	0.010	0.010	0.000	0.000	0.000	0.000
273	A	319	THR	0	-0.007	-0.006	28.673	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	320	LYS	1	0.836	0.908	24.041	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	321	PRO	0	0.014	0.007	21.681	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	322	LYS	1	0.904	0.969	24.795	0.078	0.078	0.000	0.000	0.000	0.000
277	A	323	ARG	1	0.918	0.958	26.095	0.164	0.164	0.000	0.000	0.000	0.000
278	A	324	LEU	0	0.006	0.019	26.865	0.012	0.012	0.000	0.000	0.000	0.000
279	A	325	ALA	0	-0.037	-0.021	29.114	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	326	LEU	0	0.010	0.012	28.935	0.003	0.003	0.000	0.000	0.000	0.000
281	A	327	PRO	0	0.008	-0.009	30.858	0.000	0.000	0.000	0.000	0.000	0.000
282	A	328	DAS	-1	-0.907	-0.964	28.485	-0.216	-0.216	0.000	0.000	0.000	0.000
283	A	329	ASN	0	-0.038	-0.015	29.574	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	330	VAL	0	-0.026	0.008	29.093	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	331	VAL	0	0.026	0.016	24.039	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	332	ILE	0	-0.009	-0.015	23.633	0.008	0.008	0.000	0.000	0.000	0.000
287	A	333	ARG	1	0.820	0.912	24.107	0.324	0.324	0.000	0.000	0.000	0.000
288	A	334	SER	0	0.030	0.007	24.062	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	335	ILE	0	-0.055	-0.028	24.288	0.023	0.023	0.000	0.000	0.000	0.000
290	A	336	ALA	0	-0.007	0.013	25.925	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	337	ALA	0	0.006	-0.002	28.503	0.011	0.011	0.000	0.000	0.000	0.000
292	A	338	GLY	0	0.064	0.053	30.648	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	339	GLU	-1	-0.894	-0.943	32.396	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	340	HIS	0	-0.039	-0.026	34.499	0.004	0.004	0.000	0.000	0.000	0.000
295	A	341	HIS	0	-0.006	0.009	34.901	0.009	0.009	0.000	0.000	0.000	0.000
296	A	342	SER	0	-0.004	-0.022	30.566	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	343	LEU	0	-0.006	0.008	30.965	0.007	0.007	0.000	0.000	0.000	0.000
298	A	344	ILE	0	0.003	-0.009	27.939	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	345	LEU	0	-0.013	0.012	28.974	0.013	0.013	0.000	0.000	0.000	0.000
300	A	346	SER	0	-0.025	-0.052	28.189	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	347	GLN	0	0.022	-0.011	23.744	0.014	0.014	0.000	0.000	0.000	0.000
302	A	348	ASP	-1	-0.852	-0.884	28.519	-0.260	-0.260	0.000	0.000	0.000	0.000
303	A	349	GLY	0	0.031	0.026	31.500	0.017	0.017	0.000	0.000	0.000	0.000
304	A	350	ASP	-1	-0.825	-0.886	33.174	-0.176	-0.176	0.000	0.000	0.000	0.000
305	A	351	LEU	0	0.000	-0.006	32.777	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	352	TYR	0	0.008	0.000	32.641	0.018	0.018	0.000	0.000	0.000	0.000
307	A	353	SER	0	-0.021	-0.023	33.493	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	354	CYS	0	-0.004	0.016	33.292	0.001	0.001	0.000	0.000	0.000	0.000
309	A	355	GLY	0	0.016	-0.004	35.146	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	356	ARG	1	0.810	0.879	37.286	0.075	0.075	0.000	0.000	0.000	0.000
311	A	357	LEU	0	0.026	0.010	40.380	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	358	ASP	-1	-0.798	-0.844	43.465	-0.061	-0.061	0.000	0.000	0.000	0.000
313	A	359	MET	0	-0.044	0.000	42.606	0.003	0.003	0.000	0.000	0.000	0.000
314	A	360	PHE	0	0.022	0.008	43.772	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	361	GLU	-1	-0.724	-0.854	38.581	-0.097	-0.097	0.000	0.000	0.000	0.000
316	A	362	VAL	0	-0.032	-0.015	37.445	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	363	GLY	0	-0.016	0.006	39.057	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	364	ILE	0	0.006	-0.009	39.874	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	365	PRO	0	0.027	0.022	43.561	0.004	0.004	0.000	0.000	0.000	0.000
320	A	366	LYS	1	0.961	0.952	47.382	0.064	0.064	0.000	0.000	0.000	0.000
321	A	367	ASP	-1	-0.920	-0.957	49.973	-0.083	-0.083	0.000	0.000	0.000	0.000
322	A	368	ASN	0	-0.083	-0.047	46.384	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	369	LEU	0	-0.051	-0.006	45.305	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	370	PRO	0	0.008	0.023	42.422	0.004	0.004	0.000	0.000	0.000	0.000
325	A	371	GLU	-1	-0.927	-0.964	45.637	-0.065	-0.065	0.000	0.000	0.000	0.000
326	A	372	TYR	0	-0.039	-0.024	40.007	0.004	0.004	0.000	0.000	0.000	0.000
327	A	373	THR	0	-0.062	-0.054	43.310	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	374	TYR	0	0.041	0.020	43.312	0.004	0.004	0.000	0.000	0.000	0.000
329	A	375	LYS	1	0.943	0.959	45.155	0.057	0.057	0.000	0.000	0.000	0.000
330	A	376	ASP	-1	-0.755	-0.864	48.489	-0.045	-0.045	0.000	0.000	0.000	0.000
331	A	377	VAL	0	-0.001	-0.010	49.738	0.000	0.000	0.000	0.000	0.000	0.000
332	A	378	HIS	0	-0.046	-0.013	52.606	0.002	0.002	0.000	0.000	0.000	0.000
333	A	379	GLY	0	-0.012	0.002	53.298	0.000	0.000	0.000	0.000	0.000	0.000
334	A	380	LYS	1	0.846	0.919	48.596	0.056	0.056	0.000	0.000	0.000	0.000
335	A	381	ALA	0	0.013	0.000	47.552	0.000	0.000	0.000	0.000	0.000	0.000
336	A	382	ARG	1	0.732	0.816	45.034	0.055	0.055	0.000	0.000	0.000	0.000
337	A	383	ALA	0	0.018	0.001	40.456	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	384	VAL	0	0.031	0.024	39.758	0.004	0.004	0.000	0.000	0.000	0.000
339	A	385	PRO	0	-0.008	0.018	37.636	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	386	LEU	0	0.033	0.024	35.852	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	387	PRO	0	-0.044	-0.026	31.977	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	388	THR	0	0.011	0.014	34.826	0.002	0.002	0.000	0.000	0.000	0.000
343	A	389	LYS	1	0.817	0.915	36.493	0.165	0.165	0.000	0.000	0.000	0.000
344	A	390	LEU	0	-0.001	0.009	37.987	0.009	0.009	0.000	0.000	0.000	0.000
345	A	391	ASN	0	-0.009	-0.019	40.006	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	392	ASN	0	-0.016	-0.015	42.819	0.001	0.001	0.000	0.000	0.000	0.000
347	A	393	VAL	0	0.015	0.024	40.053	0.003	0.003	0.000	0.000	0.000	0.000
348	A	394	PRO	0	-0.008	-0.001	40.036	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	395	LYS	1	0.851	0.918	35.631	0.199	0.199	0.000	0.000	0.000	0.000
350	A	396	PHE	0	0.000	-0.013	34.029	0.000	0.000	0.000	0.000	0.000	0.000
351	A	397	LYS	1	0.865	0.941	31.411	0.223	0.223	0.000	0.000	0.000	0.000
352	A	398	SER	0	-0.013	-0.007	29.411	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	399	VAL	0	0.000	-0.009	29.703	0.018	0.018	0.000	0.000	0.000	0.000
354	A	400	ALA	0	0.003	0.008	29.528	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	401	ALA	0	0.014	0.000	31.329	0.010	0.010	0.000	0.000	0.000	0.000
356	A	402	GLY	0	0.049	0.033	32.237	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	403	SER	0	-0.069	-0.070	34.769	0.002	0.002	0.000	0.000	0.000	0.000
358	A	404	HIS	1	0.755	0.834	36.322	0.094	0.094	0.000	0.000	0.000	0.000
359	A	405	HIS	0	0.011	0.024	37.515	0.008	0.008	0.000	0.000	0.000	0.000
360	A	406	SER	0	0.035	0.024	35.868	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	407	VAL	0	0.011	0.000	35.278	0.008	0.008	0.000	0.000	0.000	0.000
362	A	408	ALA	0	0.008	0.013	34.228	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	409	VAL	0	-0.020	-0.006	33.846	0.012	0.012	0.000	0.000	0.000	0.000
364	A	410	ALA	0	0.069	0.039	34.981	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	411	GLN	0	0.013	-0.018	34.505	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	412	ASN	0	0.019	0.002	36.331	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	413	GLY	0	-0.002	0.005	36.877	0.004	0.004	0.000	0.000	0.000	0.000
368	A	414	ILE	0	0.034	0.032	37.868	0.005	0.005	0.000	0.000	0.000	0.000
369	A	415	ALA	0	-0.005	-0.004	38.382	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	416	TYR	0	0.009	-0.004	38.756	0.011	0.011	0.000	0.000	0.000	0.000
371	A	417	SER	0	-0.029	-0.034	38.820	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	418	TRP	0	-0.019	-0.001	35.903	0.001	0.001	0.000	0.000	0.000	0.000
373	A	419	GLY	0	0.018	0.012	40.559	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	420	PHE	0	-0.005	-0.025	42.074	0.002	0.002	0.000	0.000	0.000	0.000
375	A	421	GLY	0	0.010	0.004	43.510	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	422	GLU	-1	-0.911	-0.941	46.340	-0.068	-0.068	0.000	0.000	0.000	0.000
377	A	423	THR	0	-0.009	-0.003	42.542	0.000	0.000	0.000	0.000	0.000	0.000
378	A	424	TYR	0	-0.002	-0.049	44.847	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	425	ALA	0	0.019	0.011	40.108	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	426	VAL	0	0.058	0.053	40.664	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	427	GLY	0	-0.018	0.006	42.589	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	428	LEU	0	0.014	-0.017	44.298	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	429	GLY	0	-0.012	-0.006	47.305	0.002	0.002	0.000	0.000	0.000	0.000
384	A	430	PRO	0	-0.084	-0.032	50.106	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	431	PHE	0	0.010	-0.015	50.999	0.003	0.003	0.000	0.000	0.000	0.000
386	A	432	GLU	-1	-0.824	-0.873	49.860	-0.069	-0.069	0.000	0.000	0.000	0.000
387	A	433	ASP	-1	-0.919	-0.955	49.627	-0.070	-0.070	0.000	0.000	0.000	0.000
388	A	434	ASP	-1	-0.816	-0.909	46.285	-0.085	-0.085	0.000	0.000	0.000	0.000
389	A	435	THR	0	-0.071	-0.036	44.720	0.001	0.001	0.000	0.000	0.000	0.000
390	A	436	GLU	-1	-0.844	-0.922	44.651	-0.089	-0.089	0.000	0.000	0.000	0.000
391	A	437	VAL	0	0.030	0.011	43.719	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	438	PRO	0	-0.039	-0.023	39.950	0.001	0.001	0.000	0.000	0.000	0.000
393	A	439	THR	0	0.004	0.006	42.200	0.002	0.002	0.000	0.000	0.000	0.000
394	A	440	ARG	1	0.859	0.913	43.636	0.115	0.115	0.000	0.000	0.000	0.000
395	A	441	ILE	0	-0.023	-0.011	40.663	0.007	0.007	0.000	0.000	0.000	0.000
396	A	442	LYS	1	0.827	0.916	44.465	0.102	0.102	0.000	0.000	0.000	0.000
397	A	443	ASN	0	0.007	-0.011	45.658	0.002	0.002	0.000	0.000	0.000	0.000
398	A	444	THR	0	0.047	0.015	47.164	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	445	ALA	0	-0.053	-0.008	44.827	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	446	THR	0	-0.001	-0.014	41.643	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	447	GLN	0	-0.056	-0.030	43.226	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	448	ASP	-1	-0.741	-0.838	44.984	-0.124	-0.124	0.000	0.000	0.000	0.000
403	A	449	HIS	0	-0.052	-0.026	39.706	0.002	0.002	0.000	0.000	0.000	0.000
404	A	450	ASN	0	0.015	0.015	36.345	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	451	ILE	0	-0.008	-0.010	35.100	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	452	ILE	0	-0.033	-0.023	30.056	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	453	LEU	0	0.018	0.011	27.535	-0.013	-0.013	0.000	0.000	0.000	0.000
408	A	454	VAL	0	0.019	-0.014	30.777	0.019	0.019	0.000	0.000	0.000	0.000
409	A	455	GLY	0	-0.001	-0.002	30.523	-0.018	-0.018	0.000	0.000	0.000	0.000
410	A	456	CYS	0	-0.061	-0.017	31.891	0.010	0.010	0.000	0.000	0.000	0.000
411	A	457	GLY	0	0.065	0.041	32.436	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	458	GLY	0	-0.026	-0.025	34.618	0.002	0.002	0.000	0.000	0.000	0.000
413	A	459	GLN	0	-0.060	-0.040	37.342	0.007	0.007	0.000	0.000	0.000	0.000
414	A	460	PHE	0	-0.020	-0.003	34.515	0.003	0.003	0.000	0.000	0.000	0.000
415	A	461	SER	0	0.029	0.002	36.322	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	462	VAL	0	-0.014	-0.003	33.894	0.007	0.007	0.000	0.000	0.000	0.000
417	A	463	SER	0	0.004	-0.006	34.299	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	464	GLY	0	0.046	0.022	33.761	0.007	0.007	0.000	0.000	0.000	0.000
419	A	465	GLY	0	0.019	0.003	34.299	-0.010	-0.010	0.000	0.000	0.000	0.000
420	A	466	VAL	0	0.006	0.021	35.249	0.002	0.002	0.000	0.000	0.000	0.000
421	A	467	LYS	1	0.814	0.894	37.981	0.135	0.135	0.000	0.000	0.000	0.000
422	A	468	LEU	0	-0.030	-0.004	40.679	-0.009	-0.009	0.000	0.000	0.000	0.000
423	A	469	SER	0	-0.007	-0.029	42.720	0.008	0.008	0.000	0.000	0.000	0.000
424	A	470	ASP	-1	-0.869	-0.951	45.184	-0.121	-0.121	0.000	0.000	0.000	0.000
425	A	471	GLU	-1	-0.822	-0.895	46.546	-0.129	-0.129	0.000	0.000	0.000	0.000
426	A	472	ASP	-1	-0.856	-0.903	43.281	-0.162	-0.162	0.000	0.000	0.000	0.000
427	A	473	ALA	0	-0.074	-0.037	45.541	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	474	GLU	-1	-0.945	-0.967	47.006	-0.103	-0.103	0.000	0.000	0.000	0.000
429	A	475	LYS	1	0.820	0.895	44.853	0.146	0.146	0.000	0.000	0.000	0.000
430	A	476	ARG	1	0.787	0.871	40.676	0.159	0.159	0.000	0.000	0.000	0.000
431	A	477	ALA	0	-0.062	-0.036	46.464	0.000	0.000	0.000	0.000	0.000	0.000
432	A	478	ASP	-1	-0.848	-0.921	49.400	-0.104	-0.104	0.000	0.000	0.000	0.000
433	A	479	GLU	-1	-0.954	-0.993	45.186	-0.147	-0.147	0.000	0.000	0.000	0.000
434	A	480	MET	0	-0.096	-0.044	45.331	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	481	ASP	-1	-0.820	-0.905	48.609	-0.105	-0.105	0.000	0.000	0.000	0.000
436	A	482	ASP	-1	-0.894	-0.927	52.347	-0.097	-0.097	0.000	0.000	0.000	0.000
437	A	483	LEU	0	-0.157	-0.062	47.583	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:MET)