FMO DATABASE

FMODB ID: 4LNNN

Calculation Name: 1A12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A12

Chain ID: A

ChEMBL ID:

UniProt ID: P18754

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	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6749027.971289
FMO2-HF: Nuclear repulsion	6596509.072437
FMO2-HF: Total energy	-152518.898852
FMO2-MP2: Total energy	-152956.6394

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:21:LYS)

Summations of interaction energy for fragment #1(A:21:LYS)

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.
-71.51	-69.434	3.497	-1.986	-3.588	-0.015

Interaction energy analysis for fragmet #1(A:21:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.968 / q_NPA : 0.977

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	23	VAL	0	-0.028	-0.021	2.291	-5.610	-3.747	3.497	-1.932	-3.428	-0.015
4	A	24	LYS	1	0.833	0.906	4.301	32.836	33.049	0.000	-0.054	-0.160	0.000
5	A	25	VAL	0	-0.029	-0.015	7.924	-2.211	-2.211	0.000	0.000	0.000	0.000
6	A	26	SER	0	-0.015	-0.020	10.477	1.747	1.747	0.000	0.000	0.000	0.000
7	A	27	HIS	0	0.035	0.035	14.131	-0.297	-0.297	0.000	0.000	0.000	0.000
8	A	28	ARG	1	0.815	0.883	17.260	14.076	14.076	0.000	0.000	0.000	0.000
9	A	29	SER	0	0.003	-0.012	20.587	0.640	0.640	0.000	0.000	0.000	0.000
10	A	30	HIS	0	-0.005	0.002	15.606	0.001	0.001	0.000	0.000	0.000	0.000
11	A	31	SER	0	0.031	0.027	20.547	0.167	0.167	0.000	0.000	0.000	0.000
12	A	32	THR	0	-0.006	-0.016	20.105	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	33	GLU	-1	-0.831	-0.904	23.105	-10.841	-10.841	0.000	0.000	0.000	0.000
14	A	34	PRO	0	-0.035	-0.005	26.119	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	35	GLY	0	0.023	0.006	27.785	0.295	0.295	0.000	0.000	0.000	0.000
16	A	36	LEU	0	-0.002	0.000	30.785	-0.163	-0.163	0.000	0.000	0.000	0.000
17	A	37	VAL	0	0.055	0.022	31.748	0.013	0.013	0.000	0.000	0.000	0.000
18	A	38	LEU	0	-0.046	-0.020	34.350	0.293	0.293	0.000	0.000	0.000	0.000
19	A	39	THR	0	-0.038	-0.027	37.364	-0.118	-0.118	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.035	-0.016	39.680	0.193	0.193	0.000	0.000	0.000	0.000
21	A	41	GLY	0	0.030	0.023	42.577	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	42	GLN	0	-0.019	-0.044	45.288	0.160	0.160	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.009	-0.026	43.158	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	44	ASP	-1	-0.873	-0.939	43.986	-6.850	-6.850	0.000	0.000	0.000	0.000
25	A	45	VAL	0	-0.022	-0.007	40.918	0.071	0.071	0.000	0.000	0.000	0.000
26	A	46	GLY	0	0.068	0.027	39.927	-0.194	-0.194	0.000	0.000	0.000	0.000
27	A	47	GLN	0	0.000	-0.008	38.089	-0.219	-0.219	0.000	0.000	0.000	0.000
28	A	48	LEU	0	-0.016	0.000	38.275	-0.198	-0.198	0.000	0.000	0.000	0.000
29	A	49	GLY	0	0.018	0.015	37.503	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	50	LEU	0	-0.047	-0.049	38.336	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	51	GLY	0	0.035	0.014	41.189	0.165	0.165	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.893	-0.959	42.782	-6.859	-6.859	0.000	0.000	0.000	0.000
33	A	53	ASN	0	-0.049	-0.023	45.501	0.228	0.228	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.088	-0.038	44.791	0.140	0.140	0.000	0.000	0.000	0.000
35	A	55	MET	0	0.040	0.028	45.499	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.790	-0.886	47.298	-6.284	-6.284	0.000	0.000	0.000	0.000
37	A	57	ARG	1	0.812	0.915	44.016	6.741	6.741	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.920	0.973	46.455	5.877	5.877	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.868	0.932	46.728	6.448	6.448	0.000	0.000	0.000	0.000
40	A	60	PRO	0	-0.001	0.008	41.486	0.000	0.000	0.000	0.000	0.000	0.000
41	A	61	ALA	0	-0.026	-0.012	42.172	0.141	0.141	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.011	-0.008	36.975	-0.137	-0.137	0.000	0.000	0.000	0.000
43	A	63	VAL	0	0.002	0.012	35.379	0.128	0.128	0.000	0.000	0.000	0.000
44	A	64	SER	0	-0.026	-0.019	35.653	-0.152	-0.152	0.000	0.000	0.000	0.000
45	A	65	ILE	0	0.003	0.008	29.495	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	66	PRO	0	-0.029	-0.019	29.328	0.051	0.051	0.000	0.000	0.000	0.000
47	A	67	GLU	-1	-0.744	-0.800	24.085	-12.356	-12.356	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.873	-0.926	26.569	-10.564	-10.564	0.000	0.000	0.000	0.000
49	A	69	VAL	0	-0.043	-0.026	26.471	-0.454	-0.454	0.000	0.000	0.000	0.000
50	A	70	VAL	0	-0.033	-0.018	22.400	0.081	0.081	0.000	0.000	0.000	0.000
51	A	71	GLN	0	-0.037	-0.045	24.312	-0.668	-0.668	0.000	0.000	0.000	0.000
52	A	72	ALA	0	-0.006	-0.010	26.970	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	73	GLU	-1	-0.840	-0.886	28.330	-10.667	-10.667	0.000	0.000	0.000	0.000
54	A	74	ALA	0	-0.015	-0.001	31.308	0.088	0.088	0.000	0.000	0.000	0.000
55	A	75	GLY	0	0.037	0.018	33.680	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	76	GLY	0	-0.038	-0.037	34.682	0.239	0.239	0.000	0.000	0.000	0.000
57	A	77	MET	0	0.000	-0.002	37.697	0.184	0.184	0.000	0.000	0.000	0.000
58	A	78	HIS	0	-0.021	-0.005	31.244	0.353	0.353	0.000	0.000	0.000	0.000
59	A	79	THR	0	-0.007	0.002	33.309	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	80	VAL	0	-0.001	0.005	27.345	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	81	CYS	0	-0.044	-0.010	28.421	0.065	0.065	0.000	0.000	0.000	0.000
62	A	82	LEU	0	-0.006	0.015	20.678	-0.140	-0.140	0.000	0.000	0.000	0.000
63	A	83	SER	0	0.005	-0.032	23.286	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	84	LYS	1	0.914	0.945	22.206	12.642	12.642	0.000	0.000	0.000	0.000
65	A	85	SER	0	-0.064	-0.059	19.914	-0.827	-0.827	0.000	0.000	0.000	0.000
66	A	86	GLY	0	-0.016	-0.013	18.330	-1.110	-1.110	0.000	0.000	0.000	0.000
67	A	87	GLN	0	0.001	0.019	19.612	-0.343	-0.343	0.000	0.000	0.000	0.000
68	A	88	VAL	0	0.016	0.002	21.983	0.061	0.061	0.000	0.000	0.000	0.000
69	A	89	TYR	0	-0.035	-0.044	24.578	0.324	0.324	0.000	0.000	0.000	0.000
70	A	90	SER	0	-0.012	-0.020	28.324	0.010	0.010	0.000	0.000	0.000	0.000
71	A	91	PHE	0	0.015	0.016	30.924	0.102	0.102	0.000	0.000	0.000	0.000
72	A	92	GLY	0	0.017	0.008	34.745	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	93	CYS	0	0.016	0.000	37.070	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	94	ASN	0	0.069	0.005	33.086	-0.491	-0.491	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.837	-0.894	35.633	-7.794	-7.794	0.000	0.000	0.000	0.000
76	A	96	GLU	-1	-0.819	-0.909	35.081	-8.070	-8.070	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.009	-0.009	31.831	-0.237	-0.237	0.000	0.000	0.000	0.000
78	A	98	ALA	0	0.004	-0.001	30.510	-0.352	-0.352	0.000	0.000	0.000	0.000
79	A	99	LEU	0	-0.010	0.017	30.345	-0.357	-0.357	0.000	0.000	0.000	0.000
80	A	100	GLY	0	-0.012	0.003	27.110	-0.283	-0.283	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.791	0.873	26.890	8.785	8.785	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.842	-0.902	29.462	-8.260	-8.260	0.000	0.000	0.000	0.000
83	A	103	THR	0	-0.015	-0.004	32.521	-0.163	-0.163	0.000	0.000	0.000	0.000
84	A	104	SER	0	-0.040	-0.039	35.952	0.237	0.237	0.000	0.000	0.000	0.000
85	A	105	VAL	0	-0.082	-0.022	37.881	0.212	0.212	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.855	-0.928	39.694	-6.921	-6.921	0.000	0.000	0.000	0.000
87	A	107	GLY	0	0.052	0.036	41.886	0.003	0.003	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.079	-0.046	36.510	-0.198	-0.198	0.000	0.000	0.000	0.000
89	A	109	GLU	-1	-0.797	-0.916	36.262	-7.861	-7.861	0.000	0.000	0.000	0.000
90	A	110	MET	0	-0.048	0.008	37.359	-0.176	-0.176	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.030	-0.008	36.809	0.070	0.070	0.000	0.000	0.000	0.000
92	A	112	PRO	0	-0.040	-0.024	32.595	-0.177	-0.177	0.000	0.000	0.000	0.000
93	A	113	GLY	0	0.021	0.026	31.588	0.124	0.124	0.000	0.000	0.000	0.000
94	A	114	LYS	1	0.778	0.877	22.719	11.824	11.824	0.000	0.000	0.000	0.000
95	A	115	VAL	0	0.001	0.009	23.301	0.175	0.175	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.894	-0.944	22.388	-12.322	-12.322	0.000	0.000	0.000	0.000
97	A	117	LEU	0	-0.001	-0.002	17.906	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	118	GLN	0	-0.027	-0.007	16.431	-0.591	-0.591	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.781	-0.867	13.036	-20.709	-20.709	0.000	0.000	0.000	0.000
100	A	120	LYS	1	0.796	0.903	13.487	17.729	17.729	0.000	0.000	0.000	0.000
101	A	121	VAL	0	0.006	0.002	15.012	-1.113	-1.113	0.000	0.000	0.000	0.000
102	A	122	VAL	0	-0.034	-0.034	15.185	0.135	0.135	0.000	0.000	0.000	0.000
103	A	123	GLN	0	0.002	0.007	18.228	0.047	0.047	0.000	0.000	0.000	0.000
104	A	124	VAL	0	-0.005	-0.010	20.980	-0.359	-0.359	0.000	0.000	0.000	0.000
105	A	125	SER	0	-0.021	-0.019	23.900	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	126	ALA	0	0.015	0.012	26.885	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	127	GLY	0	0.072	0.032	30.223	0.011	0.011	0.000	0.000	0.000	0.000
108	A	128	ASP	-1	-0.899	-0.935	33.094	-8.097	-8.097	0.000	0.000	0.000	0.000
109	A	129	SER	0	-0.003	-0.013	34.840	0.219	0.219	0.000	0.000	0.000	0.000
110	A	130	HIS	0	-0.019	0.018	28.402	-0.416	-0.416	0.000	0.000	0.000	0.000
111	A	131	THR	0	0.029	0.004	26.255	0.213	0.213	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.008	-0.001	23.525	-0.176	-0.176	0.000	0.000	0.000	0.000
113	A	133	ALA	0	0.021	0.011	20.531	0.196	0.196	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.025	0.002	16.070	-0.283	-0.283	0.000	0.000	0.000	0.000
115	A	135	THR	0	0.018	-0.018	12.333	0.324	0.324	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.750	-0.864	10.712	-25.497	-25.497	0.000	0.000	0.000	0.000
117	A	137	ASP	-1	-0.799	-0.876	8.381	-29.432	-29.432	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.011	0.014	10.070	-1.459	-1.459	0.000	0.000	0.000	0.000
119	A	139	ARG	1	0.651	0.785	11.051	22.011	22.011	0.000	0.000	0.000	0.000
120	A	140	VAL	0	0.025	0.010	14.449	0.370	0.370	0.000	0.000	0.000	0.000
121	A	141	PHE	0	-0.010	-0.008	15.207	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	142	LEU	0	-0.002	0.003	20.212	0.164	0.164	0.000	0.000	0.000	0.000
123	A	143	TRP	0	-0.014	0.007	22.045	-0.284	-0.284	0.000	0.000	0.000	0.000
124	A	144	GLY	0	0.061	0.038	27.007	0.052	0.052	0.000	0.000	0.000	0.000
125	A	145	SER	0	-0.051	-0.048	30.841	0.042	0.042	0.000	0.000	0.000	0.000
126	A	146	PHE	0	0.006	0.010	28.419	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	147	ARG	1	0.831	0.891	34.281	8.248	8.248	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.770	-0.866	37.789	-7.973	-7.973	0.000	0.000	0.000	0.000
129	A	149	ASN	0	-0.052	-0.053	40.419	0.185	0.185	0.000	0.000	0.000	0.000
130	A	150	ASN	0	-0.085	-0.037	43.346	0.328	0.328	0.000	0.000	0.000	0.000
131	A	151	GLY	0	0.026	0.018	42.626	0.120	0.120	0.000	0.000	0.000	0.000
132	A	152	VAL	0	0.001	-0.002	36.569	-0.153	-0.153	0.000	0.000	0.000	0.000
133	A	153	ILE	0	-0.030	-0.011	34.888	0.151	0.151	0.000	0.000	0.000	0.000
134	A	154	GLY	0	0.020	0.023	33.538	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.023	0.004	26.971	0.001	0.001	0.000	0.000	0.000	0.000
136	A	156	LEU	0	0.030	-0.004	23.810	-0.268	-0.268	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.832	-0.895	28.008	-10.365	-10.365	0.000	0.000	0.000	0.000
138	A	158	PRO	0	0.021	-0.006	30.751	0.111	0.111	0.000	0.000	0.000	0.000
139	A	159	MET	0	-0.028	-0.018	34.580	0.130	0.130	0.000	0.000	0.000	0.000
140	A	160	LYS	1	0.784	0.885	29.352	10.002	10.002	0.000	0.000	0.000	0.000
141	A	161	LYS	1	0.827	0.913	31.347	7.985	7.985	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.046	-0.035	26.708	0.075	0.075	0.000	0.000	0.000	0.000
143	A	163	MET	0	0.029	0.025	29.688	-0.084	-0.084	0.000	0.000	0.000	0.000
144	A	164	VAL	0	0.002	0.015	25.217	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	165	PRO	0	0.000	-0.001	21.561	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	166	VAL	0	-0.014	0.010	22.029	-0.174	-0.174	0.000	0.000	0.000	0.000
147	A	167	GLN	0	0.010	0.018	14.387	-0.591	-0.591	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.004	-0.010	18.759	0.479	0.479	0.000	0.000	0.000	0.000
149	A	169	GLN	0	-0.025	-0.024	11.318	-0.322	-0.322	0.000	0.000	0.000	0.000
150	A	170	LEU	0	-0.022	-0.003	15.686	1.088	1.088	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.874	-0.925	14.307	-19.482	-19.482	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.024	-0.007	12.018	-1.964	-1.964	0.000	0.000	0.000	0.000
153	A	173	PRO	0	-0.023	-0.011	9.118	1.327	1.327	0.000	0.000	0.000	0.000
154	A	174	VAL	0	0.006	-0.001	12.340	0.826	0.826	0.000	0.000	0.000	0.000
155	A	175	VAL	0	-0.024	-0.018	13.291	-1.093	-1.093	0.000	0.000	0.000	0.000
156	A	176	LYS	1	0.799	0.900	15.853	13.391	13.391	0.000	0.000	0.000	0.000
157	A	177	VAL	0	0.016	0.006	19.647	-0.130	-0.130	0.000	0.000	0.000	0.000
158	A	178	ALA	0	-0.004	-0.006	22.356	0.288	0.288	0.000	0.000	0.000	0.000
159	A	179	SER	0	0.030	0.006	26.163	-0.343	-0.343	0.000	0.000	0.000	0.000
160	A	180	GLY	0	-0.001	0.015	29.336	0.164	0.164	0.000	0.000	0.000	0.000
161	A	181	ASN	0	-0.060	-0.043	33.015	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.766	-0.902	34.396	-8.813	-8.813	0.000	0.000	0.000	0.000
163	A	183	HIS	0	-0.076	-0.034	30.499	0.097	0.097	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.068	0.036	24.004	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	185	VAL	0	-0.047	-0.035	25.432	0.014	0.014	0.000	0.000	0.000	0.000
166	A	186	MET	0	-0.003	-0.001	20.194	-0.374	-0.374	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.027	0.001	19.472	0.206	0.206	0.000	0.000	0.000	0.000
168	A	188	THR	0	0.048	0.015	15.546	-0.583	-0.583	0.000	0.000	0.000	0.000
169	A	189	ALA	0	0.022	0.003	12.323	0.670	0.670	0.000	0.000	0.000	0.000
170	A	190	ASP	-1	-0.906	-0.943	13.857	-21.483	-21.483	0.000	0.000	0.000	0.000
171	A	191	GLY	0	0.015	0.000	16.237	1.135	1.135	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.818	-0.895	18.759	-14.962	-14.962	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.024	0.010	20.433	-0.390	-0.390	0.000	0.000	0.000	0.000
174	A	194	TYR	0	-0.019	-0.035	18.679	1.008	1.008	0.000	0.000	0.000	0.000
175	A	195	THR	0	-0.038	-0.023	23.182	0.050	0.050	0.000	0.000	0.000	0.000
176	A	196	LEU	0	-0.011	0.002	24.705	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	197	GLY	0	0.074	0.041	28.256	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	198	CYS	0	-0.026	-0.012	31.458	0.219	0.219	0.000	0.000	0.000	0.000
179	A	199	GLY	0	0.006	-0.012	34.113	-0.221	-0.221	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.821	-0.913	35.698	-7.544	-7.544	0.000	0.000	0.000	0.000
181	A	201	GLN	0	0.015	0.022	38.455	0.268	0.268	0.000	0.000	0.000	0.000
182	A	202	GLY	0	0.016	0.004	36.739	0.024	0.024	0.000	0.000	0.000	0.000
183	A	203	GLN	0	0.076	0.027	33.887	-0.100	-0.100	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.007	0.011	29.939	-0.316	-0.316	0.000	0.000	0.000	0.000
185	A	205	GLY	0	0.000	0.002	30.162	-0.357	-0.357	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.786	0.864	27.969	11.085	11.085	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.019	0.011	31.618	-0.074	-0.074	0.000	0.000	0.000	0.000
188	A	208	PRO	0	0.065	0.031	34.508	0.226	0.226	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-0.829	-0.897	34.896	-8.918	-8.918	0.000	0.000	0.000	0.000
190	A	210	LEU	0	-0.074	-0.023	36.055	0.192	0.192	0.000	0.000	0.000	0.000
191	A	211	PHE	0	0.031	0.025	36.246	0.031	0.031	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.003	0.010	41.414	0.183	0.183	0.000	0.000	0.000	0.000
193	A	213	ASN	0	-0.054	-0.017	43.798	0.044	0.044	0.000	0.000	0.000	0.000
194	A	214	ARG	1	0.883	0.932	39.104	7.924	7.924	0.000	0.000	0.000	0.000
195	A	215	GLY	0	0.090	0.050	42.824	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	216	GLY	0	0.028	-0.008	38.768	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	217	ARG	1	0.826	0.868	38.269	7.594	7.594	0.000	0.000	0.000	0.000
198	A	218	GLN	0	-0.041	-0.014	39.956	0.000	0.000	0.000	0.000	0.000	0.000
199	A	219	GLY	0	-0.006	-0.005	36.877	0.033	0.033	0.000	0.000	0.000	0.000
200	A	220	LEU	0	0.021	0.026	34.791	-0.217	-0.217	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.788	-0.903	31.150	-9.409	-9.409	0.000	0.000	0.000	0.000
202	A	222	ARG	1	0.779	0.865	30.328	9.144	9.144	0.000	0.000	0.000	0.000
203	A	223	LEU	0	-0.039	0.001	30.710	-0.245	-0.245	0.000	0.000	0.000	0.000
204	A	224	LEU	0	-0.008	0.005	29.734	-0.288	-0.288	0.000	0.000	0.000	0.000
205	A	225	VAL	0	0.015	0.014	25.003	-0.468	-0.468	0.000	0.000	0.000	0.000
206	A	226	PRO	0	0.015	0.008	22.048	0.184	0.184	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.880	0.939	23.848	12.004	12.004	0.000	0.000	0.000	0.000
208	A	228	CYS	0	0.004	0.012	22.511	0.007	0.007	0.000	0.000	0.000	0.000
209	A	229	VAL	0	-0.005	0.007	24.350	0.534	0.534	0.000	0.000	0.000	0.000
210	A	230	MET	0	-0.031	0.008	24.689	-0.424	-0.424	0.000	0.000	0.000	0.000
211	A	231	LEU	0	0.050	0.007	27.917	0.513	0.513	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.878	0.929	29.275	10.282	10.282	0.000	0.000	0.000	0.000
213	A	233	SER	0	-0.028	-0.022	28.704	0.090	0.090	0.000	0.000	0.000	0.000
214	A	234	ARG	1	0.937	0.988	30.642	9.471	9.471	0.000	0.000	0.000	0.000
215	A	235	GLY	0	0.037	0.017	32.956	-0.184	-0.184	0.000	0.000	0.000	0.000
216	A	236	SER	0	-0.071	-0.034	32.227	-0.228	-0.228	0.000	0.000	0.000	0.000
217	A	237	ARG	1	0.985	0.984	26.751	11.180	11.180	0.000	0.000	0.000	0.000
218	A	238	GLY	0	0.020	0.008	25.693	0.312	0.312	0.000	0.000	0.000	0.000
219	A	239	HIS	0	-0.071	-0.054	22.191	0.953	0.953	0.000	0.000	0.000	0.000
220	A	240	VAL	0	-0.037	-0.009	25.461	-0.347	-0.347	0.000	0.000	0.000	0.000
221	A	241	ARG	1	0.851	0.925	18.899	15.808	15.808	0.000	0.000	0.000	0.000
222	A	242	PHE	0	-0.045	-0.035	22.550	0.652	0.652	0.000	0.000	0.000	0.000
223	A	243	GLN	0	0.062	0.046	21.229	-0.960	-0.960	0.000	0.000	0.000	0.000
224	A	244	ASP	-1	-0.794	-0.893	21.803	-13.769	-13.769	0.000	0.000	0.000	0.000
225	A	245	ALA	0	-0.002	0.012	24.002	0.360	0.360	0.000	0.000	0.000	0.000
226	A	246	PHE	0	0.031	0.018	25.958	-0.284	-0.284	0.000	0.000	0.000	0.000
227	A	247	CYS	0	-0.025	-0.002	28.772	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	248	GLY	0	0.067	0.041	31.601	0.086	0.086	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.008	0.016	34.780	-0.166	-0.166	0.000	0.000	0.000	0.000
230	A	250	TYR	0	0.017	0.002	36.501	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	251	PHE	0	-0.044	-0.019	35.370	0.095	0.095	0.000	0.000	0.000	0.000
232	A	252	THR	0	0.013	0.014	29.332	-0.195	-0.195	0.000	0.000	0.000	0.000
233	A	253	PHE	0	-0.008	-0.002	30.893	0.253	0.253	0.000	0.000	0.000	0.000
234	A	254	ALA	0	0.003	0.000	27.091	-0.434	-0.434	0.000	0.000	0.000	0.000
235	A	255	ILE	0	-0.010	0.005	26.799	0.396	0.396	0.000	0.000	0.000	0.000
236	A	256	SER	0	-0.003	-0.024	25.897	-0.533	-0.533	0.000	0.000	0.000	0.000
237	A	257	HIS	0	0.032	-0.001	20.092	0.643	0.643	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.838	-0.892	24.892	-10.774	-10.774	0.000	0.000	0.000	0.000
239	A	259	GLY	0	0.008	0.013	28.109	0.327	0.327	0.000	0.000	0.000	0.000
240	A	260	HIS	0	-0.090	-0.045	29.738	0.555	0.555	0.000	0.000	0.000	0.000
241	A	261	VAL	0	0.049	0.039	30.731	-0.394	-0.394	0.000	0.000	0.000	0.000
242	A	262	TYR	0	-0.043	-0.038	30.710	0.381	0.381	0.000	0.000	0.000	0.000
243	A	263	GLY	0	0.066	0.033	32.376	-0.197	-0.197	0.000	0.000	0.000	0.000
244	A	264	PHE	0	-0.050	-0.018	28.938	0.147	0.147	0.000	0.000	0.000	0.000
245	A	265	GLY	0	0.057	0.023	34.871	-0.206	-0.206	0.000	0.000	0.000	0.000
246	A	266	LEU	0	0.030	0.021	37.235	0.176	0.176	0.000	0.000	0.000	0.000
247	A	267	SER	0	-0.006	-0.023	40.399	-0.114	-0.114	0.000	0.000	0.000	0.000
248	A	268	ASN	0	0.062	0.033	42.761	0.001	0.001	0.000	0.000	0.000	0.000
249	A	269	TYR	0	0.029	0.017	45.447	0.120	0.120	0.000	0.000	0.000	0.000
250	A	270	HIS	1	0.803	0.882	44.777	6.736	6.736	0.000	0.000	0.000	0.000
251	A	271	GLN	0	0.085	0.051	40.841	0.062	0.062	0.000	0.000	0.000	0.000
252	A	272	LEU	0	-0.023	0.006	36.495	-0.201	-0.201	0.000	0.000	0.000	0.000
253	A	273	GLY	0	-0.001	0.001	38.870	-0.180	-0.180	0.000	0.000	0.000	0.000
254	A	274	THR	0	-0.038	-0.003	40.686	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	275	PRO	0	0.027	-0.002	43.058	0.112	0.112	0.000	0.000	0.000	0.000
256	A	276	GLY	0	0.002	0.004	45.895	0.163	0.163	0.000	0.000	0.000	0.000
257	A	277	THR	0	0.011	-0.011	45.595	-0.124	-0.124	0.000	0.000	0.000	0.000
258	A	278	GLU	-1	-0.897	-0.922	45.373	-6.799	-6.799	0.000	0.000	0.000	0.000
259	A	279	SER	0	0.001	-0.009	41.276	-0.138	-0.138	0.000	0.000	0.000	0.000
260	A	280	CYS	0	-0.076	-0.025	38.494	0.032	0.032	0.000	0.000	0.000	0.000
261	A	281	PHE	0	0.016	-0.001	37.031	-0.315	-0.315	0.000	0.000	0.000	0.000
262	A	282	ILE	0	-0.018	-0.007	34.969	-0.223	-0.223	0.000	0.000	0.000	0.000
263	A	283	PRO	0	-0.014	-0.001	31.245	0.212	0.212	0.000	0.000	0.000	0.000
264	A	284	GLN	0	-0.020	-0.001	34.113	0.213	0.213	0.000	0.000	0.000	0.000
265	A	285	ASN	0	-0.046	-0.027	34.331	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	286	LEU	0	0.030	0.020	35.687	0.237	0.237	0.000	0.000	0.000	0.000
267	A	287	THR	0	0.009	-0.006	37.980	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	288	SER	0	-0.022	-0.028	40.520	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	289	PHE	0	0.065	0.018	36.417	0.050	0.050	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.844	0.935	36.168	8.524	8.524	0.000	0.000	0.000	0.000
271	A	291	ASN	0	0.041	0.010	38.243	0.255	0.255	0.000	0.000	0.000	0.000
272	A	292	SER	0	0.024	0.006	38.493	-0.179	-0.179	0.000	0.000	0.000	0.000
273	A	293	THR	0	-0.040	-0.012	39.352	0.022	0.022	0.000	0.000	0.000	0.000
274	A	294	LYS	1	0.887	0.952	37.297	7.775	7.775	0.000	0.000	0.000	0.000
275	A	295	SER	0	0.020	0.029	30.902	-0.112	-0.112	0.000	0.000	0.000	0.000
276	A	296	TRP	0	0.005	-0.026	32.552	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	297	VAL	0	-0.015	-0.016	29.179	-0.341	-0.341	0.000	0.000	0.000	0.000
278	A	298	GLY	0	0.000	0.011	28.908	-0.402	-0.402	0.000	0.000	0.000	0.000
279	A	299	PHE	0	-0.055	-0.035	30.961	0.377	0.377	0.000	0.000	0.000	0.000
280	A	300	SER	0	0.027	0.031	31.813	-0.222	-0.222	0.000	0.000	0.000	0.000
281	A	301	GLY	0	0.074	0.005	34.304	0.207	0.207	0.000	0.000	0.000	0.000
282	A	302	GLY	0	0.029	0.034	37.022	-0.158	-0.158	0.000	0.000	0.000	0.000
283	A	303	GLN	0	-0.050	-0.049	39.583	-0.046	-0.046	0.000	0.000	0.000	0.000
284	A	304	HIS	0	0.004	0.001	41.970	0.036	0.036	0.000	0.000	0.000	0.000
285	A	305	HIS	0	-0.034	-0.018	41.800	0.229	0.229	0.000	0.000	0.000	0.000
286	A	306	THR	0	0.018	-0.011	36.887	-0.236	-0.236	0.000	0.000	0.000	0.000
287	A	307	VAL	0	0.000	0.000	37.753	0.239	0.239	0.000	0.000	0.000	0.000
288	A	308	CYS	0	-0.059	-0.016	35.265	-0.257	-0.257	0.000	0.000	0.000	0.000
289	A	309	MET	0	0.033	0.030	33.127	0.247	0.247	0.000	0.000	0.000	0.000
290	A	310	ASP	-1	-0.760	-0.856	34.044	-8.709	-8.709	0.000	0.000	0.000	0.000
291	A	311	SER	0	0.011	-0.020	31.931	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	312	GLU	-1	-0.846	-0.890	33.253	-8.753	-8.753	0.000	0.000	0.000	0.000
293	A	313	GLY	0	-0.020	-0.004	36.116	0.080	0.080	0.000	0.000	0.000	0.000
294	A	314	LYS	1	0.773	0.882	36.901	8.405	8.405	0.000	0.000	0.000	0.000
295	A	315	ALA	0	0.047	0.017	38.052	-0.252	-0.252	0.000	0.000	0.000	0.000
296	A	316	TYR	0	-0.055	-0.067	38.760	0.355	0.355	0.000	0.000	0.000	0.000
297	A	317	SER	0	-0.012	-0.018	39.993	-0.200	-0.200	0.000	0.000	0.000	0.000
298	A	318	LEU	0	-0.040	-0.004	39.396	0.113	0.113	0.000	0.000	0.000	0.000
299	A	319	GLY	0	0.032	0.012	42.861	-0.167	-0.167	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.812	0.855	44.953	6.658	6.658	0.000	0.000	0.000	0.000
301	A	321	ALA	0	0.021	0.005	47.205	-0.101	-0.101	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.830	-0.874	49.761	-6.178	-6.178	0.000	0.000	0.000	0.000
303	A	323	TYR	0	0.017	0.001	49.822	-0.208	-0.208	0.000	0.000	0.000	0.000
304	A	324	GLY	0	0.075	0.053	50.241	-0.061	-0.061	0.000	0.000	0.000	0.000
305	A	325	ARG	1	0.865	0.916	45.090	6.785	6.785	0.000	0.000	0.000	0.000
306	A	326	LEU	0	-0.029	-0.002	44.496	-0.191	-0.191	0.000	0.000	0.000	0.000
307	A	327	GLY	0	0.042	0.042	45.503	-0.106	-0.106	0.000	0.000	0.000	0.000
308	A	328	LEU	0	-0.012	-0.023	46.379	0.065	0.065	0.000	0.000	0.000	0.000
309	A	329	GLY	0	0.009	0.018	49.344	0.095	0.095	0.000	0.000	0.000	0.000
310	A	330	GLU	-1	-0.833	-0.926	52.602	-6.006	-6.006	0.000	0.000	0.000	0.000
311	A	331	GLY	0	-0.030	-0.002	55.624	0.058	0.058	0.000	0.000	0.000	0.000
312	A	332	ALA	0	-0.037	0.002	51.744	0.032	0.032	0.000	0.000	0.000	0.000
313	A	333	GLU	-1	-0.801	-0.909	53.361	-5.942	-5.942	0.000	0.000	0.000	0.000
314	A	334	GLU	-1	-0.874	-0.919	48.813	-6.639	-6.639	0.000	0.000	0.000	0.000
315	A	335	LYS	1	0.796	0.890	46.940	6.387	6.387	0.000	0.000	0.000	0.000
316	A	336	SER	0	0.022	0.014	45.560	-0.134	-0.134	0.000	0.000	0.000	0.000
317	A	337	ILE	0	0.011	-0.004	43.374	-0.153	-0.153	0.000	0.000	0.000	0.000
318	A	338	PRO	0	-0.011	0.013	39.838	0.113	0.113	0.000	0.000	0.000	0.000
319	A	339	THR	0	-0.018	-0.015	42.169	0.116	0.116	0.000	0.000	0.000	0.000
320	A	340	LEU	0	-0.032	-0.020	43.062	-0.092	-0.092	0.000	0.000	0.000	0.000
321	A	341	ILE	0	0.013	0.011	41.960	0.182	0.182	0.000	0.000	0.000	0.000
322	A	342	SER	0	-0.043	-0.028	44.800	-0.077	-0.077	0.000	0.000	0.000	0.000
323	A	343	ARG	1	0.846	0.932	47.117	6.337	6.337	0.000	0.000	0.000	0.000
324	A	344	LEU	0	0.039	0.016	41.416	-0.034	-0.034	0.000	0.000	0.000	0.000
325	A	345	PRO	0	-0.016	0.001	42.183	0.024	0.024	0.000	0.000	0.000	0.000
326	A	346	ALA	0	-0.002	0.002	39.061	-0.120	-0.120	0.000	0.000	0.000	0.000
327	A	347	VAL	0	0.025	0.012	35.825	-0.106	-0.106	0.000	0.000	0.000	0.000
328	A	348	SER	0	-0.072	-0.048	32.859	-0.175	-0.175	0.000	0.000	0.000	0.000
329	A	349	SER	0	0.013	0.001	31.536	-0.352	-0.352	0.000	0.000	0.000	0.000
330	A	350	VAL	0	0.004	-0.007	33.313	0.323	0.323	0.000	0.000	0.000	0.000
331	A	351	ALA	0	0.021	0.018	33.787	-0.315	-0.315	0.000	0.000	0.000	0.000
332	A	352	CYS	0	-0.071	-0.026	35.784	0.347	0.347	0.000	0.000	0.000	0.000
333	A	353	GLY	0	0.118	0.073	37.306	-0.198	-0.198	0.000	0.000	0.000	0.000
334	A	354	ALA	0	-0.005	-0.013	39.809	0.094	0.094	0.000	0.000	0.000	0.000
335	A	355	SER	0	-0.045	-0.044	42.088	0.049	0.049	0.000	0.000	0.000	0.000
336	A	356	VAL	0	0.022	0.034	41.768	0.173	0.173	0.000	0.000	0.000	0.000
337	A	357	GLY	0	0.014	0.013	40.587	-0.219	-0.219	0.000	0.000	0.000	0.000
338	A	358	TYR	0	0.021	-0.001	38.386	0.145	0.145	0.000	0.000	0.000	0.000
339	A	359	ALA	0	-0.004	-0.010	37.755	-0.184	-0.184	0.000	0.000	0.000	0.000
340	A	360	VAL	0	0.003	0.024	34.764	0.226	0.226	0.000	0.000	0.000	0.000
341	A	361	THR	0	0.007	-0.029	36.848	-0.121	-0.121	0.000	0.000	0.000	0.000
342	A	362	LYS	1	0.829	0.895	34.019	8.888	8.888	0.000	0.000	0.000	0.000
343	A	363	ASP	-1	-0.822	-0.856	36.359	-7.907	-7.907	0.000	0.000	0.000	0.000
344	A	364	GLY	0	0.019	0.020	36.729	0.107	0.107	0.000	0.000	0.000	0.000
345	A	365	ARG	1	0.790	0.874	37.622	7.383	7.383	0.000	0.000	0.000	0.000
346	A	366	VAL	0	0.026	0.000	38.765	-0.212	-0.212	0.000	0.000	0.000	0.000
347	A	367	PHE	0	-0.004	-0.004	40.660	0.239	0.239	0.000	0.000	0.000	0.000
348	A	368	ALA	0	0.032	0.010	41.793	-0.223	-0.223	0.000	0.000	0.000	0.000
349	A	369	TRP	0	-0.018	-0.017	40.707	0.152	0.152	0.000	0.000	0.000	0.000
350	A	370	GLY	0	-0.005	-0.007	45.188	-0.192	-0.192	0.000	0.000	0.000	0.000
351	A	371	MET	0	0.032	0.003	47.437	0.109	0.109	0.000	0.000	0.000	0.000
352	A	372	GLY	0	0.022	0.011	48.260	-0.131	-0.131	0.000	0.000	0.000	0.000
353	A	373	THR	0	-0.028	-0.014	50.172	-0.073	-0.073	0.000	0.000	0.000	0.000
354	A	374	ASN	0	-0.004	0.006	46.119	0.159	0.159	0.000	0.000	0.000	0.000
355	A	375	TYR	0	0.006	-0.026	47.669	-0.075	-0.075	0.000	0.000	0.000	0.000
356	A	376	GLN	0	-0.005	-0.004	41.795	0.121	0.121	0.000	0.000	0.000	0.000
357	A	377	LEU	0	0.012	0.028	43.994	-0.186	-0.186	0.000	0.000	0.000	0.000
358	A	378	GLY	0	0.000	0.000	45.930	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	379	THR	0	0.036	0.002	46.783	0.049	0.049	0.000	0.000	0.000	0.000
360	A	380	GLY	0	-0.073	-0.036	50.219	0.097	0.097	0.000	0.000	0.000	0.000
361	A	381	GLN	0	-0.055	-0.023	51.909	0.091	0.091	0.000	0.000	0.000	0.000
362	A	382	ASP	-1	-0.795	-0.867	51.799	-5.957	-5.957	0.000	0.000	0.000	0.000
363	A	383	GLU	-1	-0.936	-0.967	53.442	-5.611	-5.611	0.000	0.000	0.000	0.000
364	A	384	ASP	-1	-0.826	-0.924	51.727	-6.296	-6.296	0.000	0.000	0.000	0.000
365	A	385	ALA	0	-0.025	-0.004	49.238	0.081	0.081	0.000	0.000	0.000	0.000
366	A	386	TRP	0	-0.027	0.001	49.522	-0.157	-0.157	0.000	0.000	0.000	0.000
367	A	387	SER	0	-0.064	-0.042	50.038	-0.074	-0.074	0.000	0.000	0.000	0.000
368	A	388	PRO	0	-0.059	-0.031	45.567	0.026	0.026	0.000	0.000	0.000	0.000
369	A	389	VAL	0	-0.009	0.008	47.247	0.134	0.134	0.000	0.000	0.000	0.000
370	A	390	GLU	-1	-0.839	-0.904	44.800	-7.192	-7.192	0.000	0.000	0.000	0.000
371	A	391	MET	0	-0.023	-0.001	42.126	0.069	0.069	0.000	0.000	0.000	0.000
372	A	392	MET	0	-0.018	-0.009	44.856	-0.024	-0.024	0.000	0.000	0.000	0.000
373	A	393	GLY	0	0.041	0.011	47.084	0.068	0.068	0.000	0.000	0.000	0.000
374	A	394	LYS	1	0.983	0.989	46.061	6.296	6.296	0.000	0.000	0.000	0.000
375	A	395	GLN	0	-0.007	0.003	41.660	-0.187	-0.187	0.000	0.000	0.000	0.000
376	A	396	LEU	0	0.015	0.007	40.324	-0.233	-0.233	0.000	0.000	0.000	0.000
377	A	397	GLU	-1	-0.910	-0.963	42.812	-6.615	-6.615	0.000	0.000	0.000	0.000
378	A	398	ASN	0	-0.060	-0.034	43.542	-0.079	-0.079	0.000	0.000	0.000	0.000
379	A	399	ARG	1	0.839	0.922	38.860	7.799	7.799	0.000	0.000	0.000	0.000
380	A	400	VAL	0	-0.032	0.000	35.129	0.187	0.187	0.000	0.000	0.000	0.000
381	A	401	VAL	0	-0.019	-0.016	35.578	-0.121	-0.121	0.000	0.000	0.000	0.000
382	A	402	LEU	0	-0.040	-0.015	29.862	-0.069	-0.069	0.000	0.000	0.000	0.000
383	A	403	SER	0	-0.021	-0.016	30.545	-0.215	-0.215	0.000	0.000	0.000	0.000
384	A	404	VAL	0	0.008	-0.008	32.702	0.254	0.254	0.000	0.000	0.000	0.000
385	A	405	SER	0	0.013	0.005	32.407	-0.073	-0.073	0.000	0.000	0.000	0.000
386	A	406	SER	0	-0.036	-0.044	34.991	0.274	0.274	0.000	0.000	0.000	0.000
387	A	407	GLY	0	0.097	0.063	37.296	-0.170	-0.170	0.000	0.000	0.000	0.000
388	A	408	GLY	0	-0.066	-0.046	38.881	0.164	0.164	0.000	0.000	0.000	0.000
389	A	409	GLN	0	-0.027	-0.029	42.084	0.133	0.133	0.000	0.000	0.000	0.000
390	A	410	HIS	0	-0.011	0.008	36.863	0.372	0.372	0.000	0.000	0.000	0.000
391	A	411	THR	0	-0.007	-0.007	39.035	-0.111	-0.111	0.000	0.000	0.000	0.000
392	A	412	VAL	0	0.004	0.014	33.745	0.130	0.130	0.000	0.000	0.000	0.000
393	A	413	LEU	0	0.002	-0.012	35.693	-0.031	-0.031	0.000	0.000	0.000	0.000
394	A	414	LEU	0	0.002	0.026	28.894	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	415	VAL	0	-0.018	-0.014	33.424	0.043	0.043	0.000	0.000	0.000	0.000
396	A	416	LYS	1	0.846	0.907	31.184	9.793	9.793	0.000	0.000	0.000	0.000
397	A	417	ASP	-1	-0.824	-0.906	34.937	-8.082	-8.082	0.000	0.000	0.000	0.000
398	A	418	LYS	1	0.883	0.938	36.777	7.709	7.709	0.000	0.000	0.000	0.000
399	A	419	GLU	-1	-0.821	-0.890	34.688	-8.999	-8.999	0.000	0.000	0.000	0.000
400	A	420	GLN	0	-0.078	-0.047	37.377	0.066	0.066	0.000	0.000	0.000	0.000
401	A	421	SER	0	-0.019	-0.006	37.193	0.181	0.181	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:LYS)