FMO DATABASE

FMODB ID: 7GNRK

Calculation Name: 2QGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BF7

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7446628.041058
FMO2-HF: Nuclear repulsion	7286421.654346
FMO2-HF: Total energy	-160206.386713
FMO2-MP2: Total energy	-160678.44629

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:33:SER)

Summations of interaction energy for fragment #1(A:33:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-17.579	-14.629	2.986	-2.438	-3.496	-0.003

Interaction energy analysis for fragmet #1(A:33:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.001

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	35	GLN	0	0.112	0.046	3.803	-2.883	-1.089	-0.015	-0.948	-0.831	0.003
4	A	36	SER	0	-0.001	-0.002	6.668	0.562	0.562	0.000	0.000	0.000	0.000
5	A	37	VAL	0	-0.013	-0.014	1.889	0.367	-0.053	2.632	-0.792	-1.419	-0.009
6	A	38	GLN	0	0.077	0.029	5.163	0.414	0.511	-0.001	-0.004	-0.092	0.000
7	A	39	LYS	1	1.051	1.038	7.563	-0.100	-0.100	0.000	0.000	0.000	0.000
8	A	40	ASN	0	-0.008	-0.016	9.111	0.057	0.057	0.000	0.000	0.000	0.000
9	A	41	ILE	0	-0.007	0.004	5.886	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	42	VAL	0	0.008	0.009	9.367	0.013	0.013	0.000	0.000	0.000	0.000
11	A	43	LYS	1	0.932	0.978	11.975	-0.232	-0.232	0.000	0.000	0.000	0.000
12	A	44	SER	0	-0.017	-0.005	12.151	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	45	ILE	0	0.050	0.029	10.935	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	46	GLN	0	0.020	0.002	14.851	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.065	-0.037	17.243	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	48	GLN	0	-0.023	-0.015	15.498	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	49	ALA	0	-0.008	0.029	18.760	0.000	0.000	0.000	0.000	0.000	0.000
18	A	50	ASN	0	-0.049	-0.030	20.481	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	51	PRO	0	0.005	-0.002	23.841	0.015	0.015	0.000	0.000	0.000	0.000
20	A	52	LEU	0	0.006	0.006	25.086	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	53	LYS	1	0.796	0.876	27.735	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	54	THR	0	-0.044	-0.031	30.541	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	55	ILE	0	0.083	0.022	29.837	0.008	0.008	0.000	0.000	0.000	0.000
24	A	56	GLU	-1	-0.926	-0.966	32.400	0.157	0.157	0.000	0.000	0.000	0.000
25	A	57	PRO	0	0.062	0.033	36.211	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	58	SER	0	-0.022	-0.001	37.776	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.955	0.992	37.032	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	60	PRO	0	0.097	0.044	38.348	0.004	0.004	0.000	0.000	0.000	0.000
29	A	61	PHE	0	0.077	0.043	35.633	0.010	0.010	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.794	-0.878	35.029	0.122	0.122	0.000	0.000	0.000	0.000
31	A	63	ASP	-1	-0.798	-0.895	30.098	0.187	0.187	0.000	0.000	0.000	0.000
32	A	64	LEU	0	0.011	0.007	29.911	0.015	0.015	0.000	0.000	0.000	0.000
33	A	65	LYS	1	0.872	0.933	31.683	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	66	PRO	0	-0.064	-0.043	27.584	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	67	LEU	0	0.057	0.026	27.379	0.005	0.005	0.000	0.000	0.000	0.000
36	A	68	LYS	1	0.877	0.913	29.439	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	69	LYS	1	0.921	0.962	29.416	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	70	MET	0	-0.069	-0.003	24.141	0.003	0.003	0.000	0.000	0.000	0.000
39	A	71	ILE	0	0.019	0.010	27.880	0.004	0.004	0.000	0.000	0.000	0.000
40	A	72	GLY	0	0.027	0.030	30.190	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	73	ASN	0	-0.072	-0.056	32.672	0.005	0.005	0.000	0.000	0.000	0.000
42	A	74	ALA	0	0.038	0.038	31.537	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	75	GLN	0	0.007	0.001	33.646	0.001	0.001	0.000	0.000	0.000	0.000
44	A	76	TYR	0	0.020	0.019	33.171	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	77	VAL	0	-0.005	-0.005	29.596	0.009	0.009	0.000	0.000	0.000	0.000
46	A	78	GLY	0	0.016	0.022	28.850	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.033	-0.031	27.941	0.018	0.018	0.000	0.000	0.000	0.000
48	A	80	GLY	0	0.058	0.031	25.896	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.771	-0.886	26.399	0.246	0.246	0.000	0.000	0.000	0.000
50	A	82	ASN	0	-0.025	-0.028	20.575	0.037	0.037	0.000	0.000	0.000	0.000
51	A	83	THR	0	0.028	0.022	23.930	0.006	0.006	0.000	0.000	0.000	0.000
52	A	84	HIS	1	0.826	0.888	26.730	-0.259	-0.259	0.000	0.000	0.000	0.000
53	A	85	GLY	0	0.089	0.043	29.641	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	86	SER	0	0.031	0.032	27.262	0.005	0.005	0.000	0.000	0.000	0.000
55	A	87	SER	0	-0.040	-0.048	29.751	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	88	GLU	-1	-0.746	-0.866	28.576	0.266	0.266	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.026	-0.005	25.108	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	90	PHE	0	0.008	0.013	28.990	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	91	THR	0	0.026	0.005	32.515	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	92	MET	0	-0.015	0.010	28.096	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	93	LYS	1	0.786	0.903	28.975	-0.266	-0.266	0.000	0.000	0.000	0.000
62	A	94	PHE	0	0.063	0.044	31.860	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	95	ARG	1	0.744	0.849	32.546	-0.187	-0.187	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.011	-0.018	28.412	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	97	VAL	0	0.025	0.011	33.080	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.894	0.958	35.819	-0.138	-0.138	0.000	0.000	0.000	0.000
67	A	99	TYR	0	0.013	0.015	33.472	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	100	LEU	0	0.011	-0.004	32.386	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	101	VAL	0	-0.009	-0.002	36.562	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	102	THR	0	-0.078	-0.056	40.176	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	103	GLU	-1	-0.866	-0.919	38.168	0.107	0.107	0.000	0.000	0.000	0.000
72	A	104	MET	0	-0.091	-0.019	33.696	0.001	0.001	0.000	0.000	0.000	0.000
73	A	105	GLY	0	0.039	0.031	38.507	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	106	PHE	0	-0.041	-0.022	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	107	THR	0	0.007	-0.014	39.573	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	108	ASN	0	-0.022	-0.008	40.308	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	109	PHE	0	0.012	-0.007	35.910	0.009	0.009	0.000	0.000	0.000	0.000
78	A	110	ALA	0	0.030	0.021	37.000	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	111	MET	0	0.011	0.012	36.128	0.008	0.008	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.789	-0.902	31.840	0.224	0.224	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.795	-0.887	35.796	0.148	0.148	0.000	0.000	0.000	0.000
82	A	114	ASP	-1	-0.818	-0.902	39.203	0.134	0.134	0.000	0.000	0.000	0.000
83	A	115	TRP	0	0.066	0.019	42.042	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	116	GLY	0	0.031	0.012	44.310	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	117	ASN	0	-0.035	-0.031	43.101	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	118	GLY	0	0.027	0.008	44.258	0.000	0.000	0.000	0.000	0.000	0.000
87	A	119	LEU	0	-0.021	0.004	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	120	LYS	1	0.844	0.927	48.403	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	121	LEU	0	0.005	0.003	42.844	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	122	ASN	0	0.019	0.017	46.847	0.001	0.001	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.865	-0.927	47.805	0.076	0.076	0.000	0.000	0.000	0.000
92	A	124	TYR	0	0.012	0.012	47.657	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	125	ILE	0	-0.040	-0.021	44.849	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	126	GLN	0	-0.062	-0.027	48.351	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	127	THR	0	-0.059	-0.046	51.690	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	128	GLY	0	0.002	0.012	52.466	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	129	LYS	1	0.868	0.938	53.491	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	130	GLY	0	-0.003	-0.015	52.574	0.002	0.002	0.000	0.000	0.000	0.000
99	A	131	ASN	0	-0.007	-0.016	50.794	0.000	0.000	0.000	0.000	0.000	0.000
100	A	132	PRO	0	0.055	0.021	45.595	0.002	0.002	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.892	0.942	45.294	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	134	GLU	-1	-0.884	-0.930	45.890	0.097	0.097	0.000	0.000	0.000	0.000
103	A	135	PHE	0	-0.028	-0.030	46.045	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	136	LEU	0	-0.008	0.015	40.194	0.002	0.002	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.791	0.885	40.288	-0.123	-0.123	0.000	0.000	0.000	0.000
106	A	138	LEU	0	0.026	-0.010	39.645	0.007	0.007	0.000	0.000	0.000	0.000
107	A	139	LEU	0	-0.009	0.008	33.658	0.007	0.007	0.000	0.000	0.000	0.000
108	A	140	TYR	0	0.001	-0.036	32.423	0.005	0.005	0.000	0.000	0.000	0.000
109	A	141	PRO	0	-0.036	0.016	38.027	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	142	THR	0	-0.056	-0.062	36.560	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	143	ASP	-1	-0.839	-0.945	39.775	0.134	0.134	0.000	0.000	0.000	0.000
112	A	144	GLU	-1	-0.788	-0.826	35.125	0.188	0.188	0.000	0.000	0.000	0.000
113	A	145	ILE	0	0.000	0.001	35.096	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	146	ILE	0	-0.027	-0.015	38.660	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.042	0.039	40.489	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	148	MET	0	-0.046	-0.014	36.881	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	149	ILE	0	-0.004	-0.012	40.727	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	150	GLU	-1	-0.902	-0.961	43.342	0.110	0.110	0.000	0.000	0.000	0.000
119	A	151	TRP	0	0.055	0.023	40.962	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	152	MET	0	-0.042	-0.021	39.437	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	153	LYS	1	0.860	0.934	44.818	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	154	ASP	-1	-0.871	-0.934	47.719	0.094	0.094	0.000	0.000	0.000	0.000
123	A	155	TYR	0	-0.075	-0.039	45.614	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	156	ASN	0	0.005	-0.021	47.493	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	157	ALA	0	-0.005	0.006	49.826	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	158	ASP	-1	-0.861	-0.915	50.887	0.075	0.075	0.000	0.000	0.000	0.000
127	A	159	PRO	0	-0.017	-0.010	52.799	0.001	0.001	0.000	0.000	0.000	0.000
128	A	160	SER	0	-0.026	-0.007	52.581	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	161	ASN	0	-0.055	-0.014	48.730	0.001	0.001	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.988	0.988	51.051	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	163	LYS	1	0.865	0.936	47.471	-0.084	-0.084	0.000	0.000	0.000	0.000
132	A	164	LYS	1	0.900	0.951	47.913	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	165	ILE	0	-0.006	-0.002	42.507	0.001	0.001	0.000	0.000	0.000	0.000
134	A	166	GLN	0	0.005	0.016	44.206	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	167	PHE	0	0.027	0.004	40.770	0.007	0.007	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.009	-0.019	41.155	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	169	GLY	0	-0.003	0.008	40.609	0.008	0.008	0.000	0.000	0.000	0.000
138	A	170	LEU	0	-0.006	-0.012	35.643	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	171	ASP	-1	-0.795	-0.863	36.997	0.158	0.158	0.000	0.000	0.000	0.000
140	A	172	LEU	0	0.002	-0.005	39.250	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	173	LYS	1	0.804	0.870	37.039	-0.157	-0.157	0.000	0.000	0.000	0.000
142	A	174	ALA	0	0.000	-0.009	41.223	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.055	-0.004	44.968	0.001	0.001	0.000	0.000	0.000	0.000
144	A	176	ASP	-1	-0.759	-0.869	48.002	0.088	0.088	0.000	0.000	0.000	0.000
145	A	177	GLN	0	0.072	0.018	50.342	0.000	0.000	0.000	0.000	0.000	0.000
146	A	178	GLY	0	-0.028	-0.016	52.891	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	179	SER	0	-0.026	-0.033	49.521	0.000	0.000	0.000	0.000	0.000	0.000
148	A	180	PHE	0	0.035	0.012	51.618	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	181	ASN	0	-0.019	-0.016	54.730	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.947	0.993	52.797	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	183	VAL	0	-0.038	-0.016	53.737	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	184	ILE	0	0.012	0.006	56.364	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.807	-0.888	59.303	0.059	0.059	0.000	0.000	0.000	0.000
154	A	186	TYR	0	0.015	0.012	58.341	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	187	VAL	0	0.001	-0.003	59.605	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	188	ARG	1	0.849	0.917	62.136	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	189	LEU	0	-0.059	-0.016	63.181	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	190	HIS	0	-0.065	-0.058	62.060	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	191	ARG	1	0.763	0.868	59.691	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	192	PRO	0	0.076	0.022	65.044	0.001	0.001	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.918	-0.952	67.776	0.039	0.039	0.000	0.000	0.000	0.000
162	A	194	LEU	0	-0.018	-0.015	62.371	0.000	0.000	0.000	0.000	0.000	0.000
163	A	195	LEU	0	-0.035	-0.004	63.843	0.001	0.001	0.000	0.000	0.000	0.000
164	A	196	ALA	0	0.036	0.017	64.482	0.001	0.001	0.000	0.000	0.000	0.000
165	A	197	GLU	-1	-0.867	-0.944	62.220	0.046	0.046	0.000	0.000	0.000	0.000
166	A	198	VAL	0	-0.018	-0.015	58.703	0.002	0.002	0.000	0.000	0.000	0.000
167	A	199	GLU	-1	-0.900	-0.969	60.131	0.053	0.053	0.000	0.000	0.000	0.000
168	A	200	GLU	-1	-0.962	-0.967	61.559	0.049	0.049	0.000	0.000	0.000	0.000
169	A	201	ASN	0	-0.075	-0.046	57.969	0.002	0.002	0.000	0.000	0.000	0.000
170	A	202	TYR	0	0.049	-0.007	53.513	0.003	0.003	0.000	0.000	0.000	0.000
171	A	203	LYS	1	0.925	0.982	57.303	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	204	GLU	-1	-0.892	-0.941	58.313	0.056	0.056	0.000	0.000	0.000	0.000
173	A	205	LEU	0	-0.001	0.002	51.077	0.002	0.002	0.000	0.000	0.000	0.000
174	A	206	SER	0	-0.025	-0.024	53.408	0.003	0.003	0.000	0.000	0.000	0.000
175	A	207	SER	0	-0.030	0.000	54.401	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	PHE	0	-0.044	-0.030	51.524	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	THR	0	-0.004	-0.014	48.689	0.002	0.002	0.000	0.000	0.000	0.000
178	A	210	GLY	0	0.017	0.027	47.886	0.004	0.004	0.000	0.000	0.000	0.000
179	A	211	SER	0	-0.055	-0.058	44.275	0.006	0.006	0.000	0.000	0.000	0.000
180	A	212	ILE	0	0.041	0.018	40.078	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	213	GLN	0	-0.020	-0.011	42.993	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.867	-0.910	44.262	0.088	0.088	0.000	0.000	0.000	0.000
183	A	215	TYR	0	0.071	0.041	46.127	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	216	MET	0	-0.011	-0.021	40.482	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	217	LYS	1	0.919	0.973	45.821	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	218	LEU	0	-0.017	0.021	48.725	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	219	THR	0	0.022	-0.001	49.604	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.085	0.021	48.901	0.001	0.001	0.000	0.000	0.000	0.000
189	A	221	LYS	1	0.980	0.996	50.567	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	222	LEU	0	-0.015	-0.011	53.452	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.881	0.962	46.280	-0.079	-0.079	0.000	0.000	0.000	0.000
192	A	224	GLU	-1	-0.852	-0.934	49.401	0.060	0.060	0.000	0.000	0.000	0.000
193	A	225	LYS	1	0.909	0.964	51.814	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	226	PHE	0	0.012	-0.012	51.989	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	227	LYS	1	0.952	0.995	47.399	-0.065	-0.065	0.000	0.000	0.000	0.000
196	A	228	ALA	0	-0.035	-0.012	50.965	0.000	0.000	0.000	0.000	0.000	0.000
197	A	229	ASN	0	-0.014	-0.009	53.972	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	230	ALA	0	-0.008	0.000	51.270	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.832	-0.902	50.937	0.060	0.060	0.000	0.000	0.000	0.000
200	A	232	ARG	1	0.822	0.903	52.644	-0.051	-0.051	0.000	0.000	0.000	0.000
201	A	233	VAL	0	0.024	0.007	55.470	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	234	ALA	0	0.006	0.006	51.710	0.000	0.000	0.000	0.000	0.000	0.000
203	A	235	ARG	1	0.835	0.899	51.199	-0.056	-0.056	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.007	0.010	55.568	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	237	LEU	0	-0.029	-0.006	55.539	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	238	LYS	1	0.801	0.877	51.240	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.832	-0.866	55.089	0.053	0.053	0.000	0.000	0.000	0.000
208	A	240	GLU	-1	-0.789	-0.870	54.404	0.051	0.051	0.000	0.000	0.000	0.000
209	A	252	GLU	-1	-0.881	-0.934	56.223	0.058	0.058	0.000	0.000	0.000	0.000
210	A	253	TYR	0	0.038	0.001	55.470	0.003	0.003	0.000	0.000	0.000	0.000
211	A	254	ILE	0	0.014	0.016	50.384	0.001	0.001	0.000	0.000	0.000	0.000
212	A	255	TRP	0	0.043	0.003	46.054	0.003	0.003	0.000	0.000	0.000	0.000
213	A	256	ALA	0	0.020	0.040	51.471	0.003	0.003	0.000	0.000	0.000	0.000
214	A	257	LYS	1	0.889	0.945	51.404	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	258	ALA	0	-0.004	0.004	47.453	0.001	0.001	0.000	0.000	0.000	0.000
216	A	259	THR	0	0.015	-0.006	48.070	0.005	0.005	0.000	0.000	0.000	0.000
217	A	260	ALA	0	0.026	0.019	49.694	0.002	0.002	0.000	0.000	0.000	0.000
218	A	261	SER	0	-0.033	-0.023	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	262	ALA	0	-0.018	-0.001	45.460	0.002	0.002	0.000	0.000	0.000	0.000
220	A	263	ILE	0	-0.011	-0.007	46.121	0.003	0.003	0.000	0.000	0.000	0.000
221	A	264	GLU	-1	-0.916	-0.959	47.716	0.073	0.073	0.000	0.000	0.000	0.000
222	A	265	LYS	1	0.929	0.973	42.312	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	266	PHE	0	-0.001	0.000	43.815	0.002	0.002	0.000	0.000	0.000	0.000
224	A	267	THR	0	-0.020	-0.019	44.783	0.000	0.000	0.000	0.000	0.000	0.000
225	A	268	THR	0	-0.023	-0.017	43.350	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	269	MET	0	-0.051	-0.018	39.238	0.004	0.004	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.038	-0.024	40.864	0.004	0.004	0.000	0.000	0.000	0.000
228	A	271	LEU	0	-0.026	0.015	43.198	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	272	PRO	0	-0.026	-0.009	40.137	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	273	ASN	0	-0.023	-0.026	41.746	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	274	ASP	-1	-0.815	-0.888	36.315	0.104	0.104	0.000	0.000	0.000	0.000
232	A	275	TYR	0	-0.028	-0.028	30.362	0.000	0.000	0.000	0.000	0.000	0.000
233	A	276	PRO	0	0.018	-0.002	31.101	0.006	0.006	0.000	0.000	0.000	0.000
234	A	277	SER	0	-0.011	-0.030	32.867	0.004	0.004	0.000	0.000	0.000	0.000
235	A	278	ILE	0	-0.013	0.007	35.834	0.001	0.001	0.000	0.000	0.000	0.000
236	A	279	ILE	0	-0.005	0.003	30.565	0.002	0.002	0.000	0.000	0.000	0.000
237	A	280	LYS	1	0.885	0.957	31.192	-0.122	-0.122	0.000	0.000	0.000	0.000
238	A	281	LEU	0	0.004	0.012	33.530	0.001	0.001	0.000	0.000	0.000	0.000
239	A	282	HIS	1	0.818	0.871	33.828	-0.165	-0.165	0.000	0.000	0.000	0.000
240	A	283	GLU	-1	-0.781	-0.869	30.792	0.208	0.208	0.000	0.000	0.000	0.000
241	A	284	GLN	0	0.010	0.009	33.643	0.003	0.003	0.000	0.000	0.000	0.000
242	A	285	TYR	0	0.033	-0.006	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	286	LEU	0	-0.042	0.009	33.128	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	287	ALA	0	0.025	0.004	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	288	ASP	-1	-0.800	-0.901	35.470	0.105	0.105	0.000	0.000	0.000	0.000
246	A	289	HIS	0	-0.058	-0.042	39.108	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	290	ALA	0	0.006	0.001	36.139	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	291	MET	0	-0.019	-0.003	36.832	0.000	0.000	0.000	0.000	0.000	0.000
249	A	292	TRP	0	0.081	0.047	39.217	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	293	ALA	0	0.009	0.003	40.794	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	294	GLN	0	-0.027	-0.008	39.292	0.001	0.001	0.000	0.000	0.000	0.000
252	A	295	GLU	-1	-0.976	-0.994	41.661	0.085	0.085	0.000	0.000	0.000	0.000
253	A	296	THR	0	-0.044	-0.012	44.208	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	297	PHE	0	-0.034	-0.023	44.807	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	298	GLY	0	-0.007	0.010	44.356	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	299	GLY	0	-0.026	-0.006	43.197	0.004	0.004	0.000	0.000	0.000	0.000
257	A	300	LYS	1	0.888	0.958	36.847	-0.121	-0.121	0.000	0.000	0.000	0.000
258	A	301	THR	0	0.030	0.001	36.601	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	302	MET	0	-0.049	-0.010	34.321	0.010	0.010	0.000	0.000	0.000	0.000
260	A	303	VAL	0	0.033	0.014	32.047	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	304	TRP	0	-0.004	0.003	31.622	0.017	0.017	0.000	0.000	0.000	0.000
262	A	305	ALA	0	0.014	-0.010	30.456	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	306	HIS	0	-0.018	-0.009	24.438	0.010	0.010	0.000	0.000	0.000	0.000
264	A	307	ASN	0	0.004	-0.019	21.623	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	308	ILE	0	-0.003	-0.006	22.810	0.005	0.005	0.000	0.000	0.000	0.000
266	A	309	HIS	1	0.823	0.902	25.092	-0.236	-0.236	0.000	0.000	0.000	0.000
267	A	310	ILE	0	-0.020	0.006	24.613	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	311	ALA	0	-0.017	0.003	21.994	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	312	LYS	1	0.798	0.897	20.003	-0.386	-0.386	0.000	0.000	0.000	0.000
270	A	313	GLY	0	0.014	0.009	21.098	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	314	ILE	0	0.012	0.009	20.188	0.002	0.002	0.000	0.000	0.000	0.000
272	A	315	ILE	0	-0.055	-0.017	18.566	0.043	0.043	0.000	0.000	0.000	0.000
273	A	316	ASP	-1	-0.777	-0.883	19.706	0.370	0.370	0.000	0.000	0.000	0.000
274	A	317	GLU	-1	-0.930	-0.975	21.001	0.217	0.217	0.000	0.000	0.000	0.000
275	A	318	LYS	1	0.950	0.969	22.723	-0.267	-0.267	0.000	0.000	0.000	0.000
276	A	319	LEU	0	-0.029	0.000	25.642	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	320	TYR	0	-0.015	-0.014	26.165	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	321	PRO	0	0.013	0.022	25.444	0.016	0.016	0.000	0.000	0.000	0.000
279	A	322	TYR	0	0.046	0.007	26.362	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	323	VAL	0	-0.004	-0.007	25.372	0.003	0.003	0.000	0.000	0.000	0.000
281	A	324	ALA	0	0.008	-0.004	28.605	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	325	GLY	0	0.003	0.001	27.305	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	326	GLN	0	0.057	0.029	25.853	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	327	PHE	0	-0.024	-0.006	27.437	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.024	-0.002	30.378	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	329	LYS	1	0.842	0.914	25.067	-0.210	-0.210	0.000	0.000	0.000	0.000
287	A	330	GLU	-1	-0.926	-0.958	28.513	0.135	0.135	0.000	0.000	0.000	0.000
288	A	331	ARG	1	0.784	0.864	30.351	-0.129	-0.129	0.000	0.000	0.000	0.000
289	A	332	LEU	0	-0.022	-0.012	32.267	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	333	ASP	-1	-0.781	-0.867	29.041	0.124	0.124	0.000	0.000	0.000	0.000
291	A	334	ASN	0	-0.123	-0.078	27.704	0.032	0.032	0.000	0.000	0.000	0.000
292	A	335	ASN	0	-0.015	-0.005	30.067	0.006	0.006	0.000	0.000	0.000	0.000
293	A	336	TYR	0	-0.029	-0.034	27.719	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	337	VAL	0	-0.026	-0.013	26.202	0.012	0.012	0.000	0.000	0.000	0.000
295	A	338	THR	0	-0.002	-0.014	23.767	0.011	0.011	0.000	0.000	0.000	0.000
296	A	339	ILE	0	-0.008	-0.019	23.999	0.021	0.021	0.000	0.000	0.000	0.000
297	A	340	GLY	0	0.022	0.014	21.760	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	341	SER	0	-0.062	-0.010	22.721	0.002	0.002	0.000	0.000	0.000	0.000
299	A	342	THR	0	0.020	-0.010	17.551	0.028	0.028	0.000	0.000	0.000	0.000
300	A	343	THR	0	0.024	-0.001	20.181	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	344	THR	0	-0.030	-0.022	17.031	0.050	0.050	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.826	-0.898	19.200	0.463	0.463	0.000	0.000	0.000	0.000
303	A	346	GLY	0	0.052	0.021	21.922	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	347	ASN	0	0.025	0.032	25.653	0.031	0.031	0.000	0.000	0.000	0.000
305	A	348	PHE	0	-0.010	-0.017	26.115	0.002	0.002	0.000	0.000	0.000	0.000
306	A	349	THR	0	0.027	0.021	29.775	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	350	LEU	0	-0.016	0.000	30.473	0.011	0.011	0.000	0.000	0.000	0.000
308	A	351	TYR	0	-0.001	-0.012	33.026	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	352	SER	0	-0.007	-0.006	34.383	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	353	GLU	-1	-0.807	-0.925	31.464	0.249	0.249	0.000	0.000	0.000	0.000
311	A	354	TYR	0	-0.005	0.032	27.631	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	355	ASN	0	0.006	-0.008	30.851	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	356	PRO	0	-0.025	-0.011	32.329	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	357	SER	0	0.032	-0.006	36.040	0.007	0.007	0.000	0.000	0.000	0.000
315	A	358	THR	0	-0.022	-0.019	37.775	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	359	GLY	0	0.025	0.024	39.317	0.009	0.009	0.000	0.000	0.000	0.000
317	A	360	GLY	0	0.032	0.013	39.935	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	361	LYS	1	0.914	0.951	40.280	-0.128	-0.128	0.000	0.000	0.000	0.000
319	A	362	ILE	0	-0.008	-0.003	36.885	0.006	0.006	0.000	0.000	0.000	0.000
320	A	363	THR	0	0.026	0.019	34.534	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	364	THR	0	-0.089	-0.065	31.947	0.006	0.006	0.000	0.000	0.000	0.000
322	A	365	ASP	-1	-0.796	-0.874	27.791	0.311	0.311	0.000	0.000	0.000	0.000
323	A	366	THR	0	-0.066	-0.061	24.757	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	367	ILE	0	-0.051	-0.022	20.723	0.014	0.014	0.000	0.000	0.000	0.000
325	A	368	PRO	0	0.037	0.029	20.344	0.023	0.023	0.000	0.000	0.000	0.000
326	A	369	GLN	0	-0.001	0.009	16.360	0.099	0.099	0.000	0.000	0.000	0.000
327	A	370	ASP	-1	-0.752	-0.879	12.219	1.547	1.547	0.000	0.000	0.000	0.000
328	A	371	VAL	0	-0.046	-0.026	10.520	0.118	0.118	0.000	0.000	0.000	0.000
329	A	372	LYS	1	0.910	0.951	4.097	-9.960	-9.658	0.007	-0.117	-0.191	0.001
330	A	373	SER	0	0.019	0.012	8.812	0.373	0.373	0.000	0.000	0.000	0.000
331	A	374	PHE	0	-0.007	-0.010	9.872	0.116	0.116	0.000	0.000	0.000	0.000
332	A	375	ASN	0	0.033	-0.005	11.931	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	376	TYR	0	0.052	0.022	12.822	-0.124	-0.124	0.000	0.000	0.000	0.000
334	A	377	THR	0	-0.089	-0.036	9.117	0.010	0.010	0.000	0.000	0.000	0.000
335	A	378	LEU	0	0.006	-0.003	11.522	-0.142	-0.142	0.000	0.000	0.000	0.000
336	A	379	GLY	0	-0.002	0.008	14.732	-0.113	-0.113	0.000	0.000	0.000	0.000
337	A	380	LYS	1	0.877	0.938	12.224	-0.852	-0.852	0.000	0.000	0.000	0.000
338	A	381	VAL	0	0.025	0.028	14.743	-0.081	-0.081	0.000	0.000	0.000	0.000
339	A	382	PRO	0	-0.051	-0.009	16.639	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	383	TYR	0	-0.019	-0.011	20.038	-0.048	-0.048	0.000	0.000	0.000	0.000
341	A	384	LYS	1	0.962	0.973	21.189	-0.219	-0.219	0.000	0.000	0.000	0.000
342	A	385	MET	0	0.026	0.018	23.347	0.020	0.020	0.000	0.000	0.000	0.000
343	A	386	PHE	0	-0.047	-0.014	17.077	-0.022	-0.022	0.000	0.000	0.000	0.000
344	A	387	LEU	0	0.048	0.043	22.459	0.026	0.026	0.000	0.000	0.000	0.000
345	A	388	LEU	0	-0.007	-0.016	15.580	0.001	0.001	0.000	0.000	0.000	0.000
346	A	389	ASP	-1	-0.718	-0.823	20.277	0.285	0.285	0.000	0.000	0.000	0.000
347	A	390	ASN	0	-0.012	-0.042	16.515	0.037	0.037	0.000	0.000	0.000	0.000
348	A	391	ARG	1	0.807	0.871	17.374	-0.225	-0.225	0.000	0.000	0.000	0.000
349	A	392	HIS	0	-0.060	-0.034	20.016	-0.036	-0.036	0.000	0.000	0.000	0.000
350	A	393	LEU	0	-0.033	0.015	14.789	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	394	LYS	1	0.893	0.920	16.212	-0.210	-0.210	0.000	0.000	0.000	0.000
352	A	395	GLY	0	0.027	0.007	14.038	0.045	0.045	0.000	0.000	0.000	0.000
353	A	396	GLN	0	-0.006	-0.026	7.992	0.152	0.152	0.000	0.000	0.000	0.000
354	A	397	ALA	0	0.019	0.010	9.607	0.240	0.240	0.000	0.000	0.000	0.000
355	A	398	GLU	-1	-0.749	-0.833	11.714	0.366	0.366	0.000	0.000	0.000	0.000
356	A	399	LYS	1	0.950	0.963	5.845	-0.404	-0.404	0.000	0.000	0.000	0.000
357	A	400	TRP	0	-0.051	-0.029	6.836	0.141	0.141	0.000	0.000	0.000	0.000
358	A	401	VAL	0	0.029	0.024	8.383	0.235	0.235	0.000	0.000	0.000	0.000
359	A	402	LYS	1	0.888	0.938	10.874	-0.434	-0.434	0.000	0.000	0.000	0.000
360	A	403	ALA	0	-0.069	-0.005	6.220	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	404	LYS	1	0.885	0.940	7.788	-0.717	-0.717	0.000	0.000	0.000	0.000
362	A	405	ARG	1	0.854	0.921	2.687	-6.764	-5.587	0.363	-0.577	-0.963	0.002
363	A	406	PRO	0	0.048	0.030	9.178	-0.313	-0.313	0.000	0.000	0.000	0.000
364	A	407	LEU	0	-0.024	-0.010	12.332	0.115	0.115	0.000	0.000	0.000	0.000
365	A	408	LEU	0	0.009	0.013	15.090	-0.074	-0.074	0.000	0.000	0.000	0.000
366	A	409	SER	0	-0.058	-0.033	18.211	-0.040	-0.040	0.000	0.000	0.000	0.000
367	A	410	ILE	0	0.048	0.032	21.513	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	411	GLY	0	0.053	0.034	24.823	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	412	GLY	0	0.012	-0.013	28.139	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	413	GLN	0	-0.043	-0.021	30.469	-0.012	-0.012	0.000	0.000	0.000	0.000
371	A	414	ILE	0	0.024	0.013	26.494	0.018	0.018	0.000	0.000	0.000	0.000
372	A	415	LEU	0	0.028	0.058	29.237	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	416	PRO	0	-0.010	-0.035	30.224	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	417	ASN	0	-0.085	-0.057	24.754	0.026	0.026	0.000	0.000	0.000	0.000
375	A	418	SER	0	-0.017	-0.003	23.308	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	419	SER	0	-0.025	-0.015	19.712	0.004	0.004	0.000	0.000	0.000	0.000
377	A	420	VAL	0	0.036	0.024	20.459	0.029	0.029	0.000	0.000	0.000	0.000
378	A	421	TYR	0	-0.065	-0.063	15.448	0.099	0.099	0.000	0.000	0.000	0.000
379	A	422	PHE	0	0.012	0.004	16.589	-0.026	-0.026	0.000	0.000	0.000	0.000
380	A	423	ASP	-1	-0.912	-0.957	10.736	1.448	1.448	0.000	0.000	0.000	0.000
381	A	424	THR	0	0.010	0.003	12.627	-0.181	-0.181	0.000	0.000	0.000	0.000
382	A	425	SER	0	-0.049	-0.023	11.908	0.213	0.213	0.000	0.000	0.000	0.000
383	A	426	LEU	0	0.011	0.004	12.542	-0.122	-0.122	0.000	0.000	0.000	0.000
384	A	427	LEU	0	-0.005	-0.009	14.213	-0.103	-0.103	0.000	0.000	0.000	0.000
385	A	428	GLU	-1	-0.783	-0.884	15.465	0.502	0.502	0.000	0.000	0.000	0.000
386	A	429	GLN	0	0.029	0.019	17.276	-0.112	-0.112	0.000	0.000	0.000	0.000
387	A	430	PHE	0	0.017	-0.013	18.319	-0.047	-0.047	0.000	0.000	0.000	0.000
388	A	431	ASP	-1	-0.791	-0.858	19.193	0.322	0.322	0.000	0.000	0.000	0.000
389	A	432	ILE	0	-0.023	-0.020	20.733	0.013	0.013	0.000	0.000	0.000	0.000
390	A	433	ILE	0	-0.014	0.020	17.032	0.018	0.018	0.000	0.000	0.000	0.000
391	A	434	PHE	0	0.015	-0.001	21.209	-0.019	-0.019	0.000	0.000	0.000	0.000
392	A	435	HIS	0	-0.012	0.019	18.097	0.019	0.019	0.000	0.000	0.000	0.000
393	A	436	ILE	0	0.008	-0.006	21.384	-0.042	-0.042	0.000	0.000	0.000	0.000
394	A	437	ARG	1	0.885	0.947	19.570	-0.428	-0.428	0.000	0.000	0.000	0.000
395	A	438	LYS	1	0.819	0.886	21.627	-0.345	-0.345	0.000	0.000	0.000	0.000
396	A	439	THR	0	-0.030	-0.003	24.516	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	440	SER	0	-0.039	-0.050	26.933	0.000	0.000	0.000	0.000	0.000	0.000
398	A	441	PRO	0	0.054	0.023	30.076	0.004	0.004	0.000	0.000	0.000	0.000
399	A	442	SER	0	-0.084	-0.016	32.538	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	443	HIS	1	0.909	0.914	34.672	-0.191	-0.191	0.000	0.000	0.000	0.000
401	A	444	ILE	0	0.012	0.019	37.525	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	445	LYS	1	0.957	1.004	40.569	-0.135	-0.135	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:SER)